 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        675
**************************************************
     The maximum number of atom type
--------------------------------------------------
       3
**************************************************
     The atom types in the data file
--------------------------------------------------
     Sr Ru 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
--------------------------------------------------
   87.6200000000000        101.070000000000        16.0000000000000     
**************************************************
     The numbers of basis sets per atom type
--------------------------------------------------
        96    87   585
**************************************************
     Basis set for Sr
--------------------------------------------------
          1      5
          1      4
         11      8
         11      7
         17      7
         11      6
         11      5
         11      4
         11      3
         11      2
         11      1
         15      3
        141      4
         16      7
         17      1
         17      3
         28      2
         31      5
         32      5
         72      7
         73      2
         73      7
         74      2
        417      4
         75      2
         75      7
         76      7
         83      2
        284      7
         85      2
         86      2
        109      4
        298      7
        111      4
        112      4
        125      8
        126      8
        138      4
        139      4
        179      1
        203      7
        204      7
        209      7
        206      7
        208      7
        230      4
        231      4
        277      7
        278      7
        285      7
        280      2
        282      2
        281      2
        281      7
        295      7
        296      7
        297      7
        372      4
        373      4
        374      4
        462      8
        376      4
        377      4
        387      4
        388      4
        389      4
        390      4
        390      8
        391      8
        395      8
        393      8
        512      2
        416      4
        607      5
        419      4
        420      4
        463      8
        464      8
        465      8
        466      8
        493      4
        515      8
        516      8
        542      1
        543      1
        544      1
        545      1
        552      6
        553      6
        634      3
        635      3
        648      5
        649      5
        670      3
        671      3
        672      3
**************************************************
     Basis set for Ru
--------------------------------------------------
        171     12
        567     13
        339     12
         17     16
         11     14
         11     13
        415     11
         11     12
         11     11
         11     10
         11      9
         13      9
         13     16
         37     16
         17      9
        160      9
         15     16
         16      9
         36     16
         43     12
        229     10
         44     16
         45     12
         69     12
        121     12
        122     12
        158      9
        158     12
        159      9
        159     12
        168     10
        168     12
        169     10
        304     15
        426     16
        170     12
        171     10
        174     14
        175     14
        181      9
        182      9
        182     11
        183      9
        183     11
        226     10
        227     10
        228     10
        286     12
        287     12
        290     12
        289     12
        303     15
        315     13
        316     13
        317     13
        337     12
        338     12
        359     11
        360     11
        379     11
        380     11
        414     11
        422     16
        423     16
        425     16
        437     14
        501     13
        504     15
        505     15
        578     13
        507     15
        508     15
        515     10
        516     10
        517     10
        571     16
        573     13
        574     13
        575     13
        576     13
        577     13
        629     13
        630     13
        631     13
        632     13
        674     15
        675     15
**************************************************
     Basis set for O 
--------------------------------------------------
        342     27
        157     17
        407     29
        182     35
         27     39
         12     37
         11     38
        167     36
        302     35
         11     35
        332     28
        222     37
         11     32
        482     26
         11     30
         17     40
        541     27
        612     19
        442     39
        487     19
        336     22
        522     32
        252     30
         11     22
         11     21
        362     19
         11     19
         11     18
        221     37
         17     39
         14     17
         14     25
         14     39
         14     40
         17     38
         17     37
         15     30
        592     23
         15     34
         15     36
         17     36
         17     34
        102     20
        251     38
        172     18
        132     34
         22     36
         22     32
         47     24
        247     29
        117     30
         71     34
         17     17
         17     18
         17     23
         17     25
         17     30
         17     32
         17     33
         18     39
         19     20
         19     26
         19     32
        402     29
        272     33
        257     25
        447     26
         20     26
         20     37
         20     39
         20     40
         21     30
         21     34
        640     37
         22     28
         22     30
        262     39
         24     40
         25     32
         26     39
         29     31
         57     28
        276     21
         32     31
         33     21
        371     33
         35     21
         38     18
        562     37
         92     36
         41     18
         42     38
         45     36
         46     24
        660     17
         49     18
         50     23
         51     23
         52     27
        294     39
         54     27
         55     28
        307     21
         58     36
        127     28
        202     33
         61     36
         62     35
         63     35
        331     28
         65     35
         66     29
         67     34
         68     24
        457     22
         69     24
         70     34
         70     33
         77     34
        312     40
         82     22
         80     34
         81     34
         87     26
         88     26
         89     33
         90     33
         91     36
         93     36
         94     36
         95     36
         96     35
         97     35
        166     28
         99     35
        100     22
        101     22
        517     18
        104     20
        105     23
        122     40
        107     23
        108     23
        113     27
        311     40
        115     27
        116     18
        117     18
        118     30
        119     30
        120     34
        602     32
        122     34
        123     40
        124     28
        125     28
        128     28
        129     28
        130     29
        131     29
        133     34
        134     27
        135     27
        136     26
        137     26
        140     29
        141     29
        142     29
        143     36
        477     22
        145     36
        146     37
        148     37
        152     38
        150     37
        151     37
        153     39
        154     39
        155     34
        156     34
        158     17
        162     39
        160     17
        161     39
        163     26
        164     26
        165     18
        166     18
        382     31
        169     18
        169     22
        171     36
        567     27
        322     35
        170     36
        177     22
        171     22
        173     18
        176     22
        177     20
        178     22
        180     17
        181     17
        181     23
        187     39
        182     18
        587     19
        182     33
        497     21
        183     23
        183     33
        183     35
        184     17
        186     35
        185     35
        188     35
        188     39
        189     35
        190     35
        191     33
        193     33
        197     34
        195     33
        196     33
        198     34
        201     34
        527     40
        210     30
        211     36
        217     18
        216     18
        214     36
        215     36
        218     22
        572     36
        220     22
        223     19
        224     24
        225     40
        227     24
        232     18
        397     27
        234     18
        235     18
        236     18
        237     39
        238     19
        238     39
        239     19
        242     39
        242     19
        241     39
        241     19
        243     18
        244     18
        245     29
        246     29
        248     35
        357     29
        249     38
        356     22
        250     38
        251     35
        253     30
        254     25
        412     33
        256     25
        258     34
        259     34
        259     39
        260     34
        260     39
        261     39
        263     39
        264     33
        265     33
        266     21
        267     21
        268     21
        269     35
        270     35
        271     35
        273     33
        274     18
        275     21
        287     22
        292     39
        289     22
        290     22
        291     39
        293     39
        299     18
        300     18
        301     18
        303     35
        452     23
        305     35
        306     35
        502     40
        309     21
        310     21
        313     37
        314     37
        315     37
        316     37
        317     34
        318     36
        319     38
        320     38
        321     35
        323     35
        324     35
        325     35
        326     35
        327     27
        328     27
        329     40
        330     40
        333     28
        334     19
        335     19
        340     27
        341     27
        343     27
        432     28
        345     27
        346     27
        347     33
        348     33
        349     22
        350     35
        351     35
        352     26
        353     22
        606     37
        355     22
        358     29
        361     19
        363     23
        364     23
        365     23
        366     33
        367     33
        368     33
        369     33
        370     33
        378     33
        381     37
        383     29
        384     29
        385     29
        386     29
        389     28
        390     28
        391     28
        395     27
        396     25
        396     27
        397     25
        398     29
        399     29
        400     29
        401     29
        403     29
        404     29
        405     29
        406     29
        408     29
        409     29
        410     29
        411     29
        412     29
        413     19
        421     34
        427     19
        428     19
        429     28
        430     28
        431     28
        433     28
        434     28
        435     38
        436     38
        437     38
        438     38
        439     34
        440     34
        441     39
        443     39
        444     31
        445     26
        446     26
        448     28
        449     31
        450     23
        451     23
        453     23
        454     23
        455     23
        456     22
        458     22
        459     22
        460     40
        461     40
        464     33
        465     33
        467     40
        468     40
        469     40
        470     25
        471     25
        472     25
        473     22
        474     22
        622     27
        476     22
        478     35
        479     35
        480     26
        481     26
        483     20
        484     20
        485     19
        486     19
        488     40
        489     40
        490     19
        491     19
        492     22
        494     27
        495     27
        496     27
        498     21
        499     21
        500     40
        501     40
        503     21
        504     29
        505     29
        511     17
        510     17
        508     29
        509     29
        513     35
        514     22
        515     18
        515     22
        516     18
        516     22
        518     18
        519     32
        520     32
        521     32
        523     40
        524     40
        525     40
        526     40
        528     40
        529     40
        530     28
        531     28
        532     28
        533     28
        534     28
        535     33
        536     33
        537     29
        538     29
        539     29
        540     27
        546     28
        547     28
        548     28
        549     28
        550     31
        551     31
        554     40
        555     18
        556     18
        557     37
        558     37
        559     31
        559     37
        560     31
        560     37
        561     37
        563     31
        564     27
        565     27
        566     27
        568     27
        569     32
        570     32
        570     36
        571     32
        571     36
        572     32
        579     35
        580     35
        581     35
        582     28
        583     22
        583     28
        584     22
        584     28
        585     22
        586     33
        588     19
        588     39
        589     19
        589     33
        589     39
        590     19
        590     33
        591     23
        593     29
        594     29
        595     29
        596     20
        597     20
        598     32
        599     32
        600     32
        601     32
        603     24
        604     24
        605     24
        608     20
        609     30
        610     30
        611     19
        613     19
        614     26
        615     26
        616     20
        617     20
        618     20
        619     38
        620     38
        621     35
        623     27
        623     36
        625     36
        625     27
        626     27
        626     36
        627     27
        628     27
        632     29
        633     29
        636     28
        637     29
        638     29
        639     37
        641     37
        642     21
        643     30
        644     30
        645     18
        646     18
        647     18
        650     36
        651     36
        652     35
        653     33
        654     21
        654     33
        655     27
        656     17
        657     17
        658     17
        658     24
        659     17
        661     17
        662     17
        663     17
        664     17
        665     20
        666     17
        667     20
        668     39
        669     39
        673     35
        674     35
        675     35
**************************************************
     Configuration num.      1
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88498020170000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   8.01007270810000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   7.93646335600000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78683311293177        2.00251817702500        5.86302336001930     
   1.84434301208177        2.00251817702500        1.89479168201930     
   6.04063718961823        6.00755453107500        6.04167167398070     
   2.09814708876823        6.00755453107500        2.07343999598070     
   2.05998976929199        6.00755453107500        6.08007813284804     
   6.00247987014199        6.00755453107500        2.11184693103583     
   1.88250033155801        2.00251817702500        5.82461690115195     
   5.82499043240801        2.00251817702500        1.85638474696417     
   3.94249010085000       0.000000000000000E+000   3.96823167800000     
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   3.96823167800000     
   3.94249010085000       0.000000000000000E+000  0.000000000000000E+000
   3.94249010085000        4.00503635405000        3.96823167800000     
  0.000000000000000E+000   4.00503635405000       0.000000000000000E+000
  0.000000000000000E+000   4.00503635405000        3.96823167800000     
   3.94249010085000        4.00503635405000       0.000000000000000E+000
   3.68135313450558       0.260457935208474        5.98518949125102     
   7.62384347190500       0.260457935208474        2.01695781325102     
  0.261137202893793        7.74961477289153        5.91950554274898     
   4.20362730374379        7.74961477289153        1.95127386474898     
   5.88110622008258        7.74961477289153        4.23107391585471     
   1.93861600095790        7.74961477289153       0.262841761666928     
   2.00387374506799       0.260457935208474        3.70538944014529     
   5.94636408246742       0.260457935208474        7.67362111814529     
  0.261137202893793        4.26549428925847        5.91950554274898     
   4.20362730374379        4.26549428925847        1.95127386474898     
   3.68135313450558        3.74457841884153        5.98518949125102     
   7.62384347190500        3.74457841884153        2.01695781325102     
   2.00387374506799        3.74457841884153        3.70538944014529     
   5.94636408246742        3.74457841884153        7.67362111814529     
   5.88110622008258        4.26549428925847        4.23107391585471     
   1.93861600095790        4.26549428925847       0.262841761666928     
   7.64314091224631        2.00251817702500        4.26020291889869     
   3.70065104794574        2.00251817702500       0.291971240898692     
  0.241838942514587        6.00755453107500        3.67626067519523     
   4.18432892508985        6.00755453107500        7.64449211510131     
   3.65241308879580        6.00755453107500        4.21165000115273     
   7.59490295309638        6.00755453107500       0.243418323152728     
  0.290077098788960        2.00251817702500        7.69304550109862     
   4.23256734945362        2.00251817702500        3.72481359294119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.058363109594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.101923608232202       2.340829687940735E-003  2.274729736269142E-002
 -0.103583818161635       2.103932106196246E-003  2.068069333947029E-002
  0.103590820327945      -2.104096114622059E-003 -2.067226910613172E-002
  0.101927085927713      -2.346802204330960E-003 -2.275484516641990E-002
  7.191485476051518E-003 -2.161453849591081E-003  9.970017693066340E-002
  8.499312162951586E-003 -2.060893392186035E-003  9.752440520728840E-002
 -8.505884317996263E-003  2.061091123403864E-003 -9.752247836021061E-002
 -7.206304332942136E-003  2.163938845085066E-003 -9.970406768409364E-002
 -4.062248632012152E-007  2.018884755426992E-006 -2.162140866248265E-006
  1.487397958060983E-006 -2.796577757278542E-007  6.593280783838394E-006
  5.417655127605515E-006 -7.195833734005539E-006 -2.693171740734549E-006
 -3.004785513888578E-006 -2.633357897030179E-006  1.783329418516512E-006
 -7.506606436599955E-007  5.279377123343041E-006 -8.196985439325959E-006
  1.557835290918992E-006 -4.135007738586686E-006 -6.503036374308054E-006
 -1.685296398208116E-006  1.156919059201169E-006  2.609889946165402E-006
 -3.465859553090543E-006  8.135960485717734E-006  4.040442082262222E-006
  6.256474203108829E-002 -3.961305268656463E-002 -0.552848445734396     
  6.156611144505503E-002 -3.888535065076133E-002 -0.550287979455379     
 -6.157284947723888E-002  3.888462928266296E-002  0.550291731336010     
 -6.256717512370458E-002  3.961763108844184E-002  0.552848392330890     
  0.591591109598454       1.150698819437832E-002 -3.987353175989487E-002
  0.596245524725393       1.089084315253639E-002 -3.932673374928528E-002
 -0.591587113723802      -1.151344864199152E-002  3.988378611073748E-002
 -0.596237258300898      -1.089288489295053E-002  3.932875158134131E-002
 -6.091849489001534E-002 -3.814065608796470E-002  0.549800899360707     
 -6.131803826335385E-002 -3.823590189924665E-002  0.552793002231321     
  6.131824256174284E-002  3.823573450174622E-002 -0.552788164288464     
  6.091098432982005E-002  3.814718021057400E-002 -0.549800532959738     
 -0.592801102351968       1.031724971171283E-002  3.881720782274845E-002
 -0.594866200461536       9.693842062962298E-003  3.809755536290457E-002
  0.592801559331889      -1.031296721700375E-002 -3.881319312662806E-002
  0.594867207586569      -9.699661136114451E-003 -3.810456829471948E-002
  0.292552278361007      -2.262447829982469E-003 -0.217372608638424     
  0.292452953595908      -3.625525188020331E-003 -0.217219677975286     
 -0.292548131628257       2.263989276399645E-003  0.217372086693743     
 -0.292447875941762       3.627458691092389E-003  0.217220539258140     
  0.199293121276706       3.862051929184724E-003 -0.296967922134178     
  0.198290138889611       2.334335601782121E-003 -0.295667189627262     
 -0.198297051953854      -2.335434743812628E-003  0.295668196615416     
 -0.199295121219830      -3.857408010013931E-003  0.296962905301348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.3111131488948       -103.256571640581       -76.7109354632390     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.395993469947542E-002  7.971913375235667E-002   2.24782244942240     
**************************************************
     Configuration num.      2
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88470640466280      -1.470241246157550E-004  3.182456522634226E-005
  0.000000000000000E+000   8.00978496195340       2.217696694709096E-004
  0.000000000000000E+000  0.000000000000000E+000   7.93641041549290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78652100365149        2.00330654977931        5.86303964855788     
   1.84417240016625        2.00261077545865        1.89539754854273     
   6.03974494584934        6.00629754620897        6.04268000099085     
   2.09776795500222        6.00722332395837        2.07354616133639     
   2.05989526197360        6.00681820627787        6.08046508247727     
   6.00199445132917        6.00727793989171        2.11152595179991     
   1.88253332595727        2.00267775644214        5.82470095481034     
   5.82468141471239        2.00231313468787        1.85667749393896     
   3.94155544761026        8.00893145606671        3.96866473285142     
  7.341089140693831E-004   8.00962607329743        7.93638777334037     
  7.410998150519408E-004   8.00956648346378        3.96884813443492     
   3.94210674763120       3.431003325556698E-004   7.93642576835360     
   3.94235564403553        4.00515560776066        3.96853683515292     
   7.88464554309827        4.00519538590927       6.422323590639795E-004
   7.88395082775409        4.00472438477219        3.96849660874823     
   3.94344192779034        4.00423908799782        7.93601894034585     
   3.68243187558555       0.260267247191526        5.98411460566541     
   7.62330836172891       0.260740333108551        2.01689609566798     
  0.261804863864478        7.74849423680031        5.92003387452641     
   4.20566775105686        7.75018577398495        1.95145195347800     
   5.88120406850950        7.74921428486339        4.23068251926823     
   1.93995417263117        7.75031315158046       0.265756737321234     
   2.00483743201791       0.261564928352152        3.70674692747090     
   5.94688918956903       0.260366496640097        7.67397612124367     
  0.262065298978790        4.26405321609546        5.91796174231249     
   4.20529806060473        4.26617514238334        1.95157532007275     
   3.67830584066383        3.74462823852552        5.98558049742086     
   7.62392355491822        3.74304132455287        2.01604841828772     
   2.00286364600311        3.74455587842066        3.70552589949907     
   5.94665092968158        3.74430056119682        7.67516562112501     
   5.88115413980711        4.26595480949673        4.23142775711981     
   1.93628110246378        4.26343765914975       0.263688385237168     
   7.64275061817128        2.00103356304198        4.26041808276324     
   3.70083467650330        2.00253113596020       0.291574780834550     
  0.242157892020949        6.00645006675048        3.67620660986896     
   4.18221507441133        6.00542611457310        7.64443594790186     
   3.65112015770827        6.00909905116744        4.21426759715518     
   7.59471339119952        6.00611553363820       0.244968405660660     
  0.289375192788188        2.00438235289499        7.69072655037875     
   4.23286222729407        2.00193388920850        3.72325004712779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.056723265981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.101154292024339      -8.939924892518039E-003  2.237723976767195E-002
 -0.101869711552529       2.370784020998420E-003  1.811090181045980E-002
  0.101145042747256       1.160047910814374E-002 -2.420533510318507E-002
  0.106197804433470      -6.602392592815552E-003 -2.414339952855116E-002
  5.623289879637210E-003 -4.525293927809931E-003  0.104321242434956     
  1.009418652030856E-002  5.693039832438540E-003  0.102754393401933     
 -8.915670786633530E-003  1.951382381435800E-004 -0.100178212957333     
 -6.483660059337174E-003 -6.505584555729505E-003 -9.967056715696701E-002
  3.537207942461542E-002  1.663635612554921E-002 -3.658481774016342E-003
 -7.026203167458551E-003  1.162999004834610E-002  9.321504228673654E-003
 -1.593058622747867E-002 -2.766803487548085E-003 -9.057129580158045E-003
  1.653263387521929E-002 -1.061170535976853E-002  1.524331708204422E-003
 -1.144901169184348E-002 -5.276190264503032E-003 -5.973340330981185E-003
 -1.350053308697118E-003 -1.584102452635352E-002 -9.980868535403659E-003
  1.422774670703659E-002 -7.230960410020527E-003 -1.791550279583435E-002
 -2.727445497478563E-002  2.863767818544441E-003  1.940627406276683E-002
  5.662228347559579E-002 -3.573908256412080E-002 -0.536547022222452     
  7.213152935961974E-002 -4.353017621570583E-002 -0.543857167201832     
 -6.155770676055738E-002  3.950456554705063E-002  0.549336063233645     
 -7.207594089605318E-002  3.633187428072637E-002  0.551853074546540     
  0.593584798175265       5.929990433484020E-003 -3.495943346203151E-002
  0.573522942002318       1.447635709374604E-002 -4.963465514375032E-002
 -0.612522280608810      -1.468421668531700E-002  3.429052677004547E-002
 -0.592532841568584      -1.415602594352720E-002  3.511191271376950E-002
 -6.782062797315158E-002 -3.242729390054975E-002  0.575561822538412     
 -7.409452446549605E-002 -4.475043178594428E-002  0.548090254853865     
  7.857554415796925E-002  4.207525084158818E-002 -0.555294678834390     
  6.044119628410650E-002  4.215264592874856E-002 -0.539430120301060     
 -0.576853830184891       1.182871752487781E-002  3.775994408630907E-002
 -0.610739359221667       1.270655889456669E-002  2.719068148957618E-002
  0.581623207636796      -1.458587620546905E-002 -3.685407751888777E-002
  0.632953864278821      -3.409778888593323E-003 -3.650154731061452E-002
  0.293111837548837       8.937096122754475E-003 -0.219659739527270     
  0.292303364938051      -4.389787568695876E-003 -0.217831387590918     
 -0.294273133686058       8.926454285019670E-003  0.218159938526832     
 -0.286481891536177       1.960779851312838E-002  0.217473801077219     
  0.207156421522581      -2.293538884956988E-002 -0.310725591226402     
  0.205274329255248       1.824219953425617E-002 -0.305395382698085     
 -0.200737778042429      -2.877448779296056E-002  0.304615095245245     
 -0.205969836029096       1.386783016795129E-002  0.306775514212718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.5801403610748       -101.674316120311       -75.2460997635522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.799916826932287E-002  4.657443550894056E-003   2.15984128738335     
**************************************************
     Configuration num.      3
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88441830920525      -3.055294057312984E-004  5.830952506459563E-005
  8.558736912338900E-019   8.00947156752775       4.363500061060154E-004
  0.000000000000000E+000  4.716040576404995E-016   7.93631134633932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78620159071557        2.00406332903884        5.86300029127873     
   1.84399154398437        2.00268776047042        1.89597810755119     
   6.03886274804419        6.00499647336841        6.04364214920555     
   2.09740629935947        6.00687084305177        2.07363967258282     
   2.05979658286173        6.00606229731142        6.08081255816410     
   6.00148911289833        6.00695192300450        2.11116938051277     
   1.88256135078456        2.00284085845682        5.82474941456652     
   5.82438323308855        2.00210371902087        1.85693174665677     
   3.94061338686488        8.00776537765600        3.96905938044610     
  1.484170403899733E-003   8.00914397297511        7.93623613480818     
  1.464188467327523E-003   8.00904311682158        3.96944132285273     
   3.94172574283911       6.621512053408289E-004   7.93632678139138     
   3.94221962847167        4.00523617987196        3.96883177716926     
   7.88428680591412        4.00531774604603       1.268018549911592E-003
   7.88291082095257        4.00440483209360        3.96874784196940     
   3.94439769611365        4.00342756610285        7.93553999622340     
   3.68353230118534       0.260039367309388        5.98291245878083     
   7.62272994743666       0.260999229786101        2.01669011165941     
  0.262513589004966        7.74735050496595        5.92060614090883     
   4.20773686081839        7.75070649426298        1.95176724190741     
   5.88141188330981        7.74882100589290        4.23023705973831     
   1.94139698602883        7.75092735168329       0.268627259930432     
   2.00564502583625       0.262723634216802        3.70810787153285     
   5.94729732404426       0.260180111110927        7.67435070585636     
  0.262979848482584        4.26258265171511        5.91644883200498     
   4.20694765079329        4.26673110084774        1.95194323864854     
   3.67523905434090        3.74460126133094        5.98583281322953     
   7.62399543228292        3.74149473030583        2.01499281516722     
   2.00176741673005        3.74452772335253        3.70568268569178     
   5.94683667757451        3.74402097184235        7.67669459994944     
   5.88126764845205        4.26637342374389        4.23172935464818     
   1.93400222979284        4.26139165082465       0.264568353934512     
   7.64237395524170        1.99952529596433        4.26051403710803     
   3.70110711200579        2.00253127736271       0.291142625125924     
  0.242439617001071        6.00532087167246        3.67612875248084     
   4.17996681075319        6.00327872469602        7.64438908214548     
   3.64981173640243        6.01062869004378        4.21676214688502     
   7.59451162850782        6.00465302776015       0.246458221433546     
  0.288617519049636        2.00619729289975        7.68836046422991     
   4.23309460215650        2.00138013102137        3.72178724850775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.055591073065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.837376906219961E-002 -1.581014591887906E-002  2.208031716284331E-002
 -0.102502295708399       6.954735664579854E-003  1.334915277805154E-002
  0.102808869956481       2.109137987349740E-002 -2.813026056222644E-002
  0.108902958091641      -1.537552618459511E-002 -2.467413097088503E-002
  1.560550539434031E-003 -1.179511058696766E-002  0.108797105472054     
  1.560730628123180E-002  9.321989041937125E-003  0.108505199226959     
 -1.170059820876764E-002  3.468415518089878E-004 -0.102731728324430     
 -3.441997266681106E-003 -8.404414278313090E-003 -0.100357609716658     
  7.045942292999295E-002  3.278376288009945E-002 -7.273000591411645E-003
 -1.446250962579004E-002  2.409675115495572E-002  1.851423259467600E-002
 -3.076623171512548E-002 -5.641218616114910E-003 -1.898391836649655E-002
  3.316724971695682E-002 -2.284273515324411E-002  3.690108750261411E-003
 -2.389891623720984E-002 -9.720789489273098E-003 -1.133633512458690E-002
 -2.512444936813854E-003 -2.918267908934789E-002 -1.821223695510727E-002
  2.818356352762533E-002 -1.450788650109360E-002 -3.729040149664258E-002
 -5.524328100197285E-002  6.153981316565899E-003  3.872820534016012E-002
  5.125764459480114E-002 -3.267112055448368E-002 -0.515209361948040     
  8.319547550748149E-002 -4.782408919125385E-002 -0.538025638782529     
 -6.168115577140108E-002  3.918332776403907E-002  0.549180772035624     
 -8.476975640798276E-002  3.355055251535075E-002  0.546128029349676     
  0.588965750020432      -4.115682350738313E-004 -2.812017476679348E-002
  0.553427197216700       1.822007768412829E-002 -6.279092490921255E-002
 -0.627939359488237      -1.847496886855062E-002  2.698658987780158E-002
 -0.592854447582480      -1.827795181520678E-002  3.066283645957891E-002
 -7.397948311213158E-002 -2.374403697023149E-002  0.596889399159915     
 -8.653210860650015E-002 -4.911515481510652E-002  0.546418235322402     
  9.632938579597089E-002  4.430378885707592E-002 -0.560493104520937     
  5.800691846649070E-002  4.539550448329414E-002 -0.520809193844873     
 -0.557194625437976       1.244470964999293E-002  3.537280193831158E-002
 -0.627471235451654       1.274017454402157E-002  1.211397610117386E-002
  0.567541402517503      -1.775042952226834E-002 -3.312152513191845E-002
  0.673487729028375       6.149403221004158E-003 -3.221975609546122E-002
  0.291958552176814       2.184044327552434E-002 -0.219894044588678     
  0.291239522351685      -1.670822077929149E-002 -0.217326579013714     
 -0.294705541369944       1.651671063883220E-002  0.217596785570476     
 -0.279300748594888       4.739891203077463E-002  0.216218101202554     
  0.214692549265352      -4.755333509032854E-002 -0.325177747197443     
  0.210018404458014       4.231164812149518E-002 -0.314415285510315     
 -0.200725950452115      -6.379447232347243E-002  0.312979405753793     
 -0.211987442239810       2.744778245909850E-002  0.317449744244408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.3470190368301       -101.528082852721       -75.2673074933974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.191033833372208       0.110346676303098        2.07581731507117     
**************************************************
     Configuration num.      4
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88411337264523      -4.584958964049406E-004  9.488068431866696E-005
  7.701947494973789E-018   8.00912173023164       6.160061362833898E-004
 -4.240067270766572E-018  7.504226363157300E-016   7.93620355813183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78588676703249        2.00481208714383        5.86296611515268     
   1.84380578628739        2.00274408751769        1.89652351901261     
   6.03798094204748        6.00366177551910        6.04459883143144     
   2.09704800466195        6.00648472726598        2.07373090189666     
   2.05971289933822        6.00528593166656        6.08110197402697     
   6.00094710945200        6.00660964588909        2.11078297833471     
   1.88261100197550        2.00299026332024        5.82477401286812     
   5.82406420157817        2.00189160525381        1.85719636021931     
   3.93964776602532        8.00659287281603        3.96940145889011     
  2.209775674924756E-003   8.00861085007458        7.93602033731480     
  2.173636402566886E-003   8.00847651685329        3.96999348095259     
   3.94133264913029       9.955803689835124E-004   7.93618743534231     
   3.94209030569067        4.00528446659152        3.96909929813558     
   7.88389968024462        4.00543688759205       1.905920231074726E-003
   7.88183887402660        4.00407588366212        3.96898416728905     
   3.94531620002072        4.00257597781094        7.93504854424523     
   3.68457959325570       0.259782037103719        5.98167243980281     
   7.62218578142296       0.261291418543443        2.01636889826656     
  0.263190245837428        7.74612469572578        5.92123690454415     
   4.20979555869752        7.75117531497253        1.95215038411578     
   5.88169349371345        7.74839040807336        4.22975409156411     
   1.94294420911426        7.75149383661359       0.271359444245793     
   2.00633758823640       0.263840140167943        3.70948194487127     
   5.94757746062731       0.260011407168173        7.67479390613467     
  0.263828707479563        4.26103939475244        5.91496103302411     
   4.20847838859647        4.26722680806628        1.95232878417362     
   3.67218542842630        3.74451926270243        5.98598741941465     
   7.62403018481325        3.73988055343659        2.01382595208497     
   2.00062594427001        3.74444532424887        3.70579719061556     
   5.94689265443597        3.74372319812168        7.67823804312258     
   5.88141749315562        4.26674279937305        4.23196287131803     
   1.93181544590325        4.25937041193075       0.265382507821990     
   7.64203652278072        1.99801719615187        4.26058699342740     
   3.70142831846334        2.00257581618706       0.290595371331685     
  0.242658342974493        6.00417533824520        3.67608648954232     
   4.17766377587496        6.00110270097895        7.64428704532109     
   3.64855186469893        6.01207482658643        4.21918548008258     
   7.59429763040840        6.00321122247515       0.247857275063925     
  0.287851510322050        2.00805371658905        7.68602069444983     
   4.23330573362738        2.00082511894501        3.72036312764638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.054726093927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.414070261397445E-002 -2.853214748016480E-002  2.196211737235359E-002
 -0.104356542563708       5.255439740121143E-003  8.447384358806074E-003
  0.105513521398873       3.718807335825045E-002 -3.238302491768522E-002
  0.110282951064509      -1.879128316006058E-002 -2.549655737643776E-002
 -3.870199482650513E-003 -1.174856108184474E-002  0.113301277531212     
  2.226048062456581E-002  1.690873249790422E-002  0.114268321175752     
 -1.617822929599521E-002 -3.502825799315090E-003 -0.105179518409731     
  8.159001582752175E-004 -1.791592204979712E-002 -0.101159788493825     
  0.106335126196719       4.915878637886654E-002 -1.019664983017982E-002
 -2.065044943029154E-002  3.582010839554923E-002  2.874189640237910E-002
 -4.639776847974422E-002 -8.692460195115648E-003 -2.936961525663597E-002
  4.869499789602832E-002 -3.312939160343419E-002  6.058617146280609E-003
 -3.685958505798205E-002 -1.486454018598237E-002 -1.719112367126582E-002
 -4.357093164454775E-003 -4.425202261049669E-002 -2.835886048229081E-002
  4.250351390467929E-002 -2.232094636861663E-002 -5.663115780140947E-002
 -8.165714936429129E-002  9.665045787755493E-003  5.677114279747714E-002
  4.612640845819452E-002 -2.868049012614970E-002 -0.498198732725131     
  9.285867558146373E-002 -5.152498972821319E-002 -0.525490328336468     
 -6.046385145441251E-002  3.816771914848560E-002  0.542595042799782     
 -9.615469281065715E-002  3.056733658858013E-002  0.542985339703637     
  0.582618778398094      -6.333212371293825E-003 -2.188870583160792E-002
  0.531902041763204       2.060759319225992E-002 -7.163566911446628E-002
 -0.640727218889050      -2.166682192787554E-002  2.052013452669270E-002
 -0.591440546780611      -2.021810129050472E-002  2.376178812301905E-002
 -7.976887379810781E-002 -1.590674129595065E-002  0.620609909731324     
 -9.895984838550029E-002 -5.407111042410544E-002  0.539565674254335     
  0.114549987162977       4.799823628542148E-002 -0.559687625064950     
  5.664211102415916E-002  4.851678776113450E-002 -0.506108996468015     
 -0.536267577429855       1.323582266342076E-002  3.300303554414233E-002
 -0.644725629117925       1.493933058087877E-002 -1.117532768837595E-003
  0.551469242592515      -2.030257524486031E-002 -2.905758579275199E-002
  0.713793635594781       1.331538953249067E-002 -3.009495463185924E-002
  0.290131583026273       3.190964108252953E-002 -0.219867940688642     
  0.289771307669395      -1.840237680676286E-002 -0.216339433162363     
 -0.294281081021960       2.439460617384281E-002  0.216289858739440     
 -0.272248932809196       6.375944704726405E-002  0.215298595994523     
  0.221668113024955      -7.152196280278936E-002 -0.338637151756243     
  0.214219789270835       5.686711496466213E-002 -0.321782713580305     
 -0.200800042637418      -8.950562436573535E-002  0.319125674048983     
 -0.217928139495959       4.133510409721034E-002  0.327287744723549     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.1325783022215       -101.380687011866       -75.2874437563792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.161428086563085       1.236616734035412E-002   1.98440481822258     
**************************************************
     Configuration num.      5
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88379010506097      -6.204105462717107E-004  1.221115012874906E-004
  1.283618519937010E-017   8.00872420085793       8.036353416531951E-004
 -8.481312643659292E-019 -1.364563825032038E-015   7.93607835645782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78553830405840        2.00550876217931        5.86290372307594     
   1.84359906413926        2.00278389522174        1.89707365677882     
   6.03710798038050        6.00232001856146        6.04552237817731     
   2.09667204867081        6.00607332268574        2.07382439309722     
   2.05963903861743        6.00447832291982        6.08138616656195     
   6.00037249861006        6.00622370583402        2.11038308999703     
   1.88265730451793        2.00312763556657        5.82478616173793     
   5.82370512534620        2.00166671361203        1.85743567387919     
   3.93865869032897        8.00535056737010        3.96973891398431     
  2.929249283104228E-003   8.00802679560393        7.93581450407935     
  2.876088068922835E-003   8.00788004608084        3.97053766803912     
   3.94090168520601       1.304882901863659E-003   7.93601508749663     
   3.94194224796629        4.00530766978683        3.96934344884425     
   7.88349625522232        4.00553557722157       2.539144148889594E-003
   7.88072950587237        4.00368899314248        3.96921500889988     
   3.94623221042024        4.00168728533781        7.93454989104681     
   3.68558055698473       0.259462684627195        5.98034260281311     
   7.62159361740922       0.261623322680427        2.01600110223649     
  0.263889608004725        7.74487401021845        5.92193788900453     
   4.21186915082803        7.75153040212755        1.95262662331092     
   5.88207022165410        7.74787460860166        4.22920428599710     
   1.94454711539716        7.75196619834571       0.274147280594496     
   2.00687129539098       0.264957475501007        3.71084709636043     
   5.94776266701153       0.259850743132383        7.67519721465052     
  0.264682908578567        4.25947566898467        5.91357065335723     
   4.20995335935729        4.26765474014883        1.95283142583725     
   3.66914002939746        3.74443898982492        5.98604617283215     
   7.62405661891423        3.73828266260302        2.01261718302222     
   1.99935783975582        3.74433473769839        3.70588883248860     
   5.94681489400537        3.74333965875991        7.67971156700441     
   5.88159123184280        4.26706543491989        4.23224160073452     
   1.92971865548842        4.25732608330430       0.266234179776238     
   7.64173413390757        1.99649074550060        4.26063202728249     
   3.70182141809855        2.00256769238922       0.290066571112686     
  0.242797859867458        6.00304322899011        3.67610325191443     
   4.17529287101295        5.99888240248811        7.64418010356442     
   3.64732648007855        6.01348962509710        4.22157268437986     
   7.59413047161595        6.00177322073831       0.249175484518941     
  0.286993990201045        2.00986395557163        7.68376970034422     
   4.23351530245314        2.00022205486752        3.71899359459891     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.054209862948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.203677513932586E-002 -3.439005188798059E-002  2.143342734415919E-002
 -0.104207104335475       1.006040567552038E-002  3.610416125978544E-003
  0.106174439884922       4.630511891532113E-002 -3.651150807434755E-002
  0.113470577513494      -2.861336654424434E-002 -2.571601544325211E-002
 -7.610649525641436E-003 -1.993885363584710E-002  0.117624699405042     
  2.712752622347228E-002  2.007214288503842E-002  0.120015751035785     
 -1.876791471946578E-002 -2.863885539117486E-003 -0.107419838508629     
  3.183982093917573E-003 -1.945159657181583E-002 -0.101764128527324     
  0.142041854677063       6.530871546239324E-002 -1.360223596411302E-002
 -2.641589140446923E-002  4.808659222650840E-002  3.781673296035946E-002
 -6.186980305808563E-002 -1.208232721941210E-002 -3.870826853950494E-002
  6.538656766034064E-002 -4.448757075563846E-002  9.442994581929690E-003
 -4.966713685973313E-002 -2.026710242479643E-002 -2.217278334966592E-002
 -6.716068138609691E-003 -5.858665922013252E-002 -3.759302496406244E-002
  5.677322421657761E-002 -2.939539248354788E-002 -7.566518950311177E-002
 -0.109095037367895       1.311463180800545E-002  7.403939789361604E-002
  4.175981174935461E-002 -2.576256798628979E-002 -0.475477717908681     
  0.103809050670392      -5.626957695579968E-002 -0.516289927745922     
 -6.081422498749314E-002  3.839493941292706E-002  0.538515762443284     
 -0.109212462649903       2.893727556586376E-002  0.533849887024920     
  0.574147413487980      -1.203250429325069E-002 -1.533143539928327E-002
  0.509458007439192       2.472678775794024E-002 -8.456042211099497E-002
 -0.651348086802412      -2.533332370961525E-002  1.375318493258611E-002
 -0.589912658653845      -2.463498459556270E-002  1.893321677004050E-002
 -8.566695674343792E-002 -7.584687591839579E-003  0.639377303340249     
 -0.110328333269772      -5.782138428317082E-002  0.534232122019072     
  0.131929403077185       5.007454369669988E-002 -0.561000596211340     
  5.451983617213651E-002  5.220121100685543E-002 -0.485483056953559     
 -0.516813450986248       1.400401695042086E-002  3.081474433370717E-002
 -0.655896759277175       1.578695476910507E-002 -1.624238252107032E-002
  0.537662417704917      -2.304176034368362E-002 -2.524414034582331E-002
  0.750017297045737       2.300338706603260E-002 -2.603657580540545E-002
  0.288280094904815       4.414906750973273E-002 -0.219836771840182     
  0.287344594135346      -3.240768840950319E-002 -0.215083762126949     
 -0.293964365272627       3.118174148551587E-002  0.214984418098120     
 -0.263781395993343       9.282219832555064E-002  0.214262351482580     
  0.228066719689374      -9.267690203315120E-002 -0.351552039870263     
  0.218210362564407       7.874336542596469E-002 -0.329647007422730     
 -0.200137187613267      -0.123071520689926       0.326393765502667     
 -0.223638064209333       5.209991174219064E-002  0.336497921993379     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -59.8439394645121       -101.147687562384       -75.2645790422714     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.319957933950972       0.144429198444746        1.88135538220733     
**************************************************
     Configuration num.      6
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88343808819380      -7.717181037668057E-004  1.809557344670732E-004
  1.968110345366495E-017   8.00830321884159       9.732846832863214E-004
  2.543544934398508E-018 -1.221863783300979E-015   7.93591036995632     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78515223613848        2.00620916854687        5.86284172065309     
   1.84338616212954        2.00280978773074        1.89762688411112     
   6.03619437443056        6.00096987041867        6.04641567332021     
   2.09632075413475        6.00564271090872        2.07391310529253     
   2.05954275122844        6.00365634564849        6.08162213401445     
   5.99976314433518        6.00584429711446        2.10998897278390     
   1.88269160510711        2.00326405348712        5.82477408062012     
   5.82329105668177        2.00143060040129        1.85768384779300     
   3.93764541739091        8.00409752475029        3.97005057637400     
  3.655926062569306E-003   8.00744783910362        7.93554356547142     
  3.600214090917976E-003   8.00726558125601        3.97101405352462     
   3.94048871657985       1.606582275982244E-003   7.93584732449758     
   3.94178383557291        4.00534573530602        3.96958462927790     
   7.88304496481249        4.00561972824344       3.192173047304903E-003
   7.87958956713298        4.00329291879482        3.96944463532061     
   3.94712830686952        4.00080671675105        7.93402972170868     
   3.68660862071608       0.259193036976594        5.97892024182632     
   7.62092354744068       0.261973746026530        2.01558671783914     
  0.264568244547025        7.74356512144858        5.92261848982658     
   4.21400992862320        7.75192179852066        1.95317816227055     
   5.88265757142258        7.74741821997076        4.22860509994219     
   1.94616792542819        7.75242469433802       0.276869490624833     
   2.00726308309464       0.266123298591977        3.71220933590246     
   5.94782638144670       0.259702287336050        7.67561768388147     
  0.265520898251275        4.25789477919244        5.91222346492474     
   4.21132141989473        4.26808837158125        1.95343570525293     
   3.66614667400790        3.74429434426281        5.98596285036037     
   7.62404102460611        3.73668218865481        2.01130910687030     
   1.99799982407600        3.74414028552668        3.70596130108639     
   5.94668986539194        3.74295864780969        7.68120066227458     
   5.88186183227403        4.26731036717543        4.23258106263435     
   1.92772785516383        4.25520769005254       0.267117005199530     
   7.64146480992349        1.99502101154410        4.26067086485057     
   3.70225420939371        2.00262072685290       0.289588831692849     
  0.242899392631262        6.00190233587233        3.67615305141024     
   4.17289027773333        5.99660309409291        7.64410926140473     
   3.64611390913679        6.01489102775274        4.22387359376104     
   7.59390757177892        6.00037255730107       0.250471381730750     
  0.286121695747789        2.01162191750106        7.68147608157845     
   4.23366440877871        1.99964695288723        3.71768734561490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.054092427890     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.890102222712054E-002 -4.699186022285295E-002  2.118524454608348E-002
 -0.104602276995454       8.041532486239173E-003 -1.672342399715618E-003
  0.107696737304740       6.294199436488990E-002 -4.042463697637504E-002
  0.115615718254742      -3.229424741318006E-002 -2.651499669333208E-002
 -1.226518648028988E-002 -2.013549220943143E-002  0.122384720634932     
  3.308003101122459E-002  2.819226048575640E-002  0.125492646219085     
 -2.214750047116889E-002 -7.549647818598253E-003 -0.109421153315528     
  6.270243255262854E-003 -2.875828003937530E-002 -0.102547314106708     
  0.178292590498288       8.223784397118768E-002 -1.700622634410710E-002
 -3.378029594561365E-002  5.981847190566102E-002  4.760191231514714E-002
 -7.718999344140900E-002 -1.492445243316634E-002 -4.763248116037358E-002
  8.092038655164997E-002 -5.394832547118605E-002  1.198116322041676E-002
 -6.242495527024853E-002 -2.632339789672641E-002 -2.746727965284788E-002
 -7.910229023875342E-003 -7.369875837288083E-002 -4.757074624609347E-002
  7.169037857781436E-002 -3.648687642225508E-002 -9.482635328580251E-002
 -0.135179832748615       1.546524828223296E-002  9.159895999695399E-002
  3.630415812352840E-002 -2.195948117346040E-002 -0.454506057117848     
  0.113910104610759      -6.034719159610964E-002 -0.503203113184017     
 -5.969215106129855E-002  3.785620325245249E-002  0.530828950688934     
 -0.122754618252606       2.603659007038460E-002  0.527184146882341     
  0.561676893498798      -1.808108629264496E-002 -8.174329312183868E-003
  0.485445461284184       2.741214485091716E-002 -9.370548757084295E-002
 -0.659142623890543      -2.932299516341525E-002  6.556913740194502E-003
 -0.585184657264810      -2.710705107581908E-002  1.205343677752145E-002
 -9.220845874635344E-002  4.446323026534359E-005  0.659241886781596     
 -0.121987742536575      -6.235740922626502E-002  0.524844888049625     
  0.149937932381035       5.381533310891596E-002 -0.557037491462672     
  5.327856479453183E-002  5.651517614144171E-002 -0.466246351065357     
 -0.495167919947950       1.572075345835915E-002  2.921165910211523E-002
 -0.668111660183902       1.853684709522298E-002 -2.909667014085816E-002
  0.521240787943218      -2.607338127193502E-002 -2.212101188577066E-002
  0.784206087913441       3.008110951888655E-002 -2.409994427837429E-002
  0.286074684876669       5.700231513677553E-002 -0.219694240033633     
  0.284664544230579      -3.613556212158578E-002 -0.213920610718374     
 -0.293007479057485       3.632922430481485E-002  0.213140712557258     
 -0.255393302770689       0.111205936226958       0.212977861269572     
  0.234846802660582      -0.117312174911038      -0.364780453451636     
  0.222181648661944       9.164638310400032E-002 -0.336463624110401     
 -0.199955080476155      -0.146837145444899       0.331923147823157     
 -0.229442722133539       6.574530253021628E-002  0.345851938887100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -59.5990544487970       -100.937153619397       -75.2672640639350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.285527830349700       3.076748737733077E-002   1.76214606729927     
**************************************************
     Configuration num.      7
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88307025000815      -9.441375923430321E-004  2.542141601712059E-004
  2.310223212977668E-017   8.00782862134319       1.138914240768880E-003
  2.543478263540788E-018 -8.609001079979441E-016   7.93570235556506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78473591294030        2.00687757081316        5.86275408544772     
   1.84318226028039        2.00280900361335        1.89814375202260     
   6.03527979095348        5.99956603802298        6.04726613623576     
   2.09595663798419        6.00517914020554        2.07397651896366     
   2.05943597406156        6.00278756089738        6.08185385401213     
   5.99914128819861        6.00538659010910        2.10962230471315     
   1.88270819015007        2.00335546408192        5.82472166623473     
   5.82288239309478        2.00118219447901        1.85794260158234     
   3.93664004343648        8.00278223251035        3.97038954917514     
  4.363656436710075E-003   8.00679262436781        7.93523475199869     
  4.328276699060358E-003   8.00660443268340        3.97147544827982     
   3.94004495745938       1.888471731308641E-003   7.93563702844978     
   3.94161125174304        4.00531182421253        3.96981613407294     
   7.88255855416111        4.00563367069883       3.853694329797941E-003
   7.87842724486421        4.00286349660539        3.96965099453617     
   3.94801488575670        3.99986991184586        7.93349172781968     
   3.68762758554505       0.258945299673772        5.97740784480253     
   7.62028168771389       0.262294096791195        2.01512863014875     
  0.265292253339991        7.74219640214230        5.92337286679287     
   4.21620502992671        7.75231196133727        1.95384101419948     
   5.88331438846001        7.74687072088115        4.22800840223476     
   1.94787815110872        7.75286804732912       0.279529012285001     
   2.00751636750334       0.267258815333058        3.71351155041741     
   5.94777763747795       0.259517603054415        7.67596386305071     
  0.266375874817433        4.25628917609361        5.91096347700248     
   4.21266902075137        4.26848033196430        1.95413054544786     
   3.66313401295278        3.74410192082400        5.98583362430120     
   7.62403084356949        3.73502771002858        2.00995170131915     
   1.99653945510810        3.74387547305715        3.70602653577211     
   5.94647808297403        3.74255415938743        7.68262850366613     
   5.88219305313752        4.26751734361744        4.23293746745750     
   1.92582641216015        4.25305083043663       0.268050789502896     
   7.64126835317805        1.99349609107538        4.26066538219452     
   3.70272657301836        2.00262786009535       0.289091423299645     
  0.242955182399895        6.00075238441377        3.67627872465850     
   4.17039727391666        5.99432485687096        7.64402001303227     
   3.64491224582575        6.01619999862683        4.22611914205737     
   7.59373643384154        5.99891518620852       0.251689834645514     
  0.285198556505993        2.01337052518285        7.67920869605959     
   4.23379544031059        1.99907481525719        3.71644256247200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.054413532816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.703485429044522E-002 -5.278113817952236E-002  2.062235147154751E-002
 -0.103542381801054       1.418018596552450E-002 -6.441965905065869E-003
  0.107458485872001       7.090614718282122E-002 -4.417708993715810E-002
  0.118981967109938      -4.214055661194037E-002 -2.673113832850657E-002
 -1.529524192019641E-002 -2.917431058741453E-002  0.126813002615664     
  3.762320446694008E-002  3.083594522515010E-002  0.131011277501109     
 -2.424726018650670E-002 -6.356131117471484E-003 -0.111613607038934     
  7.765167013948041E-003 -2.981814201040829E-002 -0.103099909543241     
  0.214138185008335       9.952976267119661E-002 -2.142356382587280E-002
 -4.109178039855455E-002  7.174534842574365E-002  5.710462303424326E-002
 -9.315326523954034E-002 -1.809555103131296E-002 -5.674010844143790E-002
  9.816944999868388E-002 -6.384288307416323E-002  1.546469146448603E-002
 -7.556258755354632E-002 -3.185132128533208E-002 -3.222119341833105E-002
 -9.129713484782814E-003 -8.752937612424598E-002 -5.713957782163565E-002
  8.661223797819036E-002 -4.385306441636783E-002 -0.112630004552119     
 -0.162694534245264       1.893533189015543E-002  0.108703164637330     
  3.179023239956205E-002 -1.935305837845513E-002 -0.428467795248678     
  0.125502975321710      -6.571588484640091E-002 -0.493675546702161     
 -6.070906722377134E-002  3.915545734367930E-002  0.525591220056522     
 -0.136384125994301       2.426915264549466E-002  0.514503626973426     
  0.549397219070324      -2.386602965431978E-002 -1.367186819200803E-003
  0.458853606736565       3.179614824987665E-002 -0.105948898175615     
 -0.666020767960433      -3.358852061357293E-002 -3.846752944206239E-005
 -0.578010909643446      -3.212903495350999E-002  7.689190738447749E-003
 -9.744201077875082E-002  7.891594494861482E-003  0.673953793804938     
 -0.132524160625312      -6.609288606527321E-002  0.518295755098016     
  0.167067801996975       5.673770175815289E-002 -0.556671927627794     
  5.077274370971598E-002  5.998360656390463E-002 -0.442738921069776     
 -0.471078551324671       1.743986675578299E-002  2.747415116002274E-002
 -0.677710831243898       1.920208574833611E-002 -4.379628655840057E-002
  0.502226843320852      -2.898967032006788E-002 -1.902961512725442E-002
  0.816476068632256       3.964318530261240E-002 -1.993894243984199E-002
  0.283257232463365       6.776174045331008E-002 -0.219206554321693     
  0.281732129787275      -5.081656849310855E-002 -0.212643963890096     
 -0.291743091229287       4.348788100830807E-002  0.210851289771525     
 -0.246435054907312       0.140033436281549       0.211359134786928     
  0.241208515367343      -0.140285064548180      -0.377077091876250     
  0.226085384368158       0.115359155236665      -0.343354158865081     
 -0.199508875282905      -0.182045605788616       0.338546935488375     
 -0.234860016473876       7.764891144604574E-002  0.354332380334453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -59.3066570474323       -100.663614162247       -75.2264853986216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.462159428851504       0.186487044604365        1.62976535595305     
**************************************************
     Configuration num.      8
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88267876150788      -1.120375587009834E-003  2.839591871211933E-004
  2.652159558319139E-017   8.00732978540909       1.313239457239924E-003
 -4.238921507488911E-018  1.288916058623223E-015   7.93547853010166     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78428968708110        2.00752487574562        5.86264048117824     
   1.84295274643654        2.00279928528959        1.89863438773887     
   6.03435861390853        5.99816312225214        6.04808258438718     
   2.09562127010669        6.00468412784215        2.07403746758148     
   2.05931149989911        6.00192356456335        6.08206252487734     
   5.99851857362830        6.00491630313795        2.10922754264697     
   1.88269867918148        2.00343712559761        5.82465986310937     
   5.82241366858830        2.00092990566744        1.85817102635810     
   3.93565227407296        8.00143652764290        3.97071823658273     
  5.061712591921438E-003   8.00610437886980        7.93492828596992     
  5.053095664949588E-003   8.00589708741554        3.97195154559785     
   3.93957773795602       2.169718571907414E-003   7.93541346259660     
   3.94144724601830        4.00523946492989        3.97001032542498     
   7.88205314009221        4.00561850089120       4.475196652758582E-003
   7.87727321267968        4.00241049951708        3.96980400542743     
   3.94889019535893        3.99890912973435        7.93291712127271     
   3.68862977340796       0.258723959605461        5.97583483752868     
   7.61963321048511       0.262609496012236        2.01453345080817     
  0.265993723302905        7.74078985534492        5.92425122732683     
   4.21833196765402        7.75263510449214        1.95453300618672     
   5.88398575029163        7.74632270933151        4.22728800143269     
   1.94963066907250        7.75326962558048       0.282185598040570     
   2.00767173616833       0.268385310833054        3.71475977949593     
   5.94760736987924       0.259341245208450        7.67618770698633     
  0.267253703650558        4.25470400011053        5.90986495053524     
   4.21398754571714        4.26889605419283        1.95486292141967     
   3.66016140167084        3.74390043583153        5.98560775795068     
   7.62401271975492        3.73342128463680        2.00844698387363     
   1.99502548313679        3.74366519979197        3.70609682039045     
   5.94612906423773        3.74210348240088        7.68399315066003     
   5.88259201261178        4.26766315735790        4.23327472555928     
   1.92402072928542        4.25097325359959       0.268995873182322     
   7.64110963981236        1.99198548535603        4.26052445481738     
   3.70325019943614        2.00259375759701       0.288537036795110     
  0.242918418761398        5.99961855921194        3.67648470170671     
   4.16788084094062        5.99203625654129        7.64396346709508     
   3.64373492087746        6.01745584786468        4.22824688523719     
   7.59355356631040        5.99740916794602       0.252834413175325     
  0.284280682731241        2.01506437992697        7.67696924271851     
   4.23385669831361        1.99849501083619        3.71521667206106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.055062293148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.367281408487741E-002 -6.513539271053251E-002  2.026936590309004E-002
 -0.103486452151052       1.225927798022023E-002 -1.170163611454914E-002
  0.108414472402110       8.709008684238406E-002 -4.744474495471381E-002
  0.121006860329338      -4.549863367655162E-002 -2.726042832290153E-002
 -1.941245188727509E-002 -2.937139150746406E-002  0.131608150994804     
  4.338736136463262E-002  3.876776883775952E-002  0.135893171568063     
 -2.742009412228189E-002 -1.061042502503027E-002 -0.113236721013652     
  1.078768555984855E-002 -3.955629151210157E-002 -0.104018141944829     
  0.248171469518301       0.117123821724840      -2.637437085090932E-002
 -4.852928585130546E-002  8.341625086261613E-002  6.692815741821528E-002
 -0.108956926038734      -2.068201442509530E-002 -6.577073359705067E-002
  0.115003063896843      -7.373735949272386E-002  1.791250273910170E-002
 -8.860121285703815E-002 -3.703371400447615E-002 -3.685641921471083E-002
 -9.906873118078575E-003 -0.102163108305904      -6.723203996827058E-002
  0.101404389010243      -5.090180566025636E-002 -0.129758574231677     
 -0.188261578921049       2.117964236856455E-002  0.125310170765921     
  2.612626005881892E-002 -1.580897256962805E-002 -0.405988018123069     
  0.135436461343469      -7.027852991088673E-002 -0.477438658657434     
 -6.031058846830149E-002  3.961936820866042E-002  0.513062214207680     
 -0.150186303739821       2.119565349576580E-002  0.505746736843860     
  0.535982633744483      -2.961948204710507E-002  5.847652397738013E-003
  0.430818786988021       3.405260995455704E-002 -0.114859731477586     
 -0.670282623022468      -3.822863838438348E-002 -6.195762868207774E-003
 -0.569128579579429      -3.485488066248867E-002  1.086915865702049E-003
 -0.104410745944325       1.510230529021180E-002  0.689723840432652     
 -0.144267052977711      -7.139480964747312E-002  0.506340060247729     
  0.185531382293412       6.078538407786461E-002 -0.550488786887002     
  4.903107642220837E-002  6.453116317536911E-002 -0.420953427500599     
 -0.446437033701458       1.925107757167364E-002  2.568543358488787E-002
 -0.686277812731593       2.237293028423814E-002 -5.652413164201792E-002
  0.482480611456737      -3.216187113135070E-002 -1.620442938617124E-002
  0.847473276515196       4.643025723003929E-002 -1.873099492525456E-002
  0.280023721508307       7.945290748809074E-002 -0.218332763871678     
  0.277997231953916      -5.262310148926083E-002 -0.210768346594600     
 -0.289923864322662       4.919527545907823E-002  0.208243319036104     
 -0.236699354149746       0.156705303978143       0.209576394760006     
  0.247664110078223      -0.164450172460338      -0.389342692795305     
  0.229353842544640       0.128576643550041      -0.349330923758784     
 -0.199109909563545      -0.205659749648968       0.344025134614068     
 -0.240280537421504       9.074321606646420E-002  0.362887481451072     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -59.0433026368868       -100.401317479599       -75.2102478972519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.430307621886451       7.497395887503311E-002   1.48770247678435     
**************************************************
     Configuration num.      9
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88228882060065      -1.293798863536363E-003  3.220978055989269E-004
  4.704799262174471E-017   8.00680432800596       1.468185052439088E-003
 -7.629688353179090E-018  9.098735945262053E-016   7.93524060998441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78385271162576        2.00818303760103        5.86250353027941     
   1.84275140531681        2.00279036173013        1.89913583202183     
   6.03341621989467        5.99671746919343        6.04886807278999     
   2.09529354996860        6.00414624815600        2.07408467200363     
   2.05917037216215        6.00106356420838        6.08224051697621     
   5.99793316490506        6.00442684790016        2.10882019314321     
   1.88267815535032        2.00349436136261        5.82458331333797     
   5.82195035388501        2.00071709767171        1.85836383985224     
   3.93468485253210        8.00006843332868        3.97103453201341     
  5.781519836820117E-003   8.00540590767291        7.93458047817669     
  5.779084070284047E-003   8.00515575679920        3.97237193238698     
   3.93911813010379       2.445591058170541E-003   7.93519298419232     
   3.94127907601803        4.00516174569188        3.97017983830452     
   7.88154043067146        4.00556354909393       5.096474749537723E-003
   7.87611588032165        4.00193501287824        3.96994740655207     
   3.94974064635855        3.99793788142487        7.93230989383756     
   3.68966728938841       0.258540562320264        5.97417960446014     
   7.61898858679840       0.262894419187641        2.01387514270452     
  0.266674838197084        7.73939327255455        5.92514893223955     
   4.22043235206080        7.75292566927100        1.95527501248713     
   5.88472807019222        7.74572100896273        4.22652471876488     
   1.95142517269010        7.75362363225100       0.284705670827750     
   2.00777924034269       0.269484737883882        3.71598614190431     
   5.94740107651385       0.259189103944303        7.67642932029082     
  0.268145751853420        4.25306986418084        5.90878819752188     
   4.21521760628274        4.26923937146320        1.95558261989660     
   3.65721200404404        3.74370814541720        5.98528278234673     
   7.62398023125908        3.73185097480735        2.00689726575988     
   1.99350922319034        3.74346128225767        3.70615276732034     
   5.94572159043557        3.74163639984343        7.68536973170952     
   5.88301688205668        4.26777704953564        4.23356641480666     
   1.92229657825248        4.24891313665701       0.269898208715540     
   7.64099507437546        1.99053098525473        4.26035645522175     
   3.70387363603262        2.00253800311335       0.287986806183790     
  0.242844673891428        5.99844299165010        3.67668773091720     
   4.16531855053026        5.98980173806509        7.64394080764482     
   3.64264996865036        6.01866475386743        4.23026346960713     
   7.59336771901799        5.99587903356156       0.253924097935200     
  0.283290085875862        2.01671036150533        7.67471654126020     
   4.23392458226225        1.99782781391813        3.71399950846538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.055591028391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.174971603754121E-002 -7.123555440249958E-002  1.937016270696758E-002
 -0.101774192876870       1.774997931546345E-002 -1.614503260532177E-002
  0.107760572574331       9.554682168006251E-002 -5.103174562662379E-002
  0.124193552249672      -5.469723206010351E-002 -2.708505510601127E-002
 -2.187529544455213E-002 -3.813471048478769E-002  0.135519065519455     
  4.739345899085511E-002  4.187657963921577E-002  0.141188789683263     
 -2.908509570821299E-002 -9.953064556259269E-003 -0.115563737325093     
  1.233226675144786E-002 -4.112170997285632E-002 -0.104347143994882     
  0.282377477908621       0.134631874419849      -3.190160075408893E-002
 -5.686218905143191E-002  9.453354389685695E-002  7.674299400050245E-002
 -0.124210175796394      -2.314878569901781E-002 -7.391562554972161E-002
  0.132563720774338      -8.329120154295661E-002  2.065914372594576E-002
 -0.101178302744533      -4.280375221057021E-002 -4.135451319025435E-002
 -1.143046350228322E-002 -0.115590424154261      -7.750921198868389E-002
  0.116665521141591      -5.762792497733511E-002 -0.146513516706928     
 -0.215545075861390       2.454901891804737E-002  0.141951173283376     
  2.160079739064557E-002 -1.360552898039693E-002 -0.377576161521596     
  0.146747607388708      -7.554311981782787E-002 -0.465805956498224     
 -6.139035151333559E-002  4.117798301794494E-002  0.504519969704973     
 -0.163847136995429       1.952937877060088E-002  0.490895037217094     
  0.522014714736309      -3.545696527399363E-002  1.332413307115857E-002
  0.402648394150229       3.838103886178316E-002 -0.126558381015227     
 -0.674076918861095      -4.288414825686178E-002 -1.248604269356731E-002
 -0.559656854343012      -4.028386023735709E-002 -2.843576656377000E-003
 -0.110389289850763       2.257691566026158E-002  0.700915699721601     
 -0.154217502487056      -7.527023112216714E-002  0.498524387574065     
  0.202602355559219       6.375373612403951E-002 -0.547919078406076     
  4.662833374575345E-002  6.807341490721691E-002 -0.394571530516148     
 -0.422138866510992       2.078201844129897E-002  2.378360130268715E-002
 -0.691365355204736       2.340416477859097E-002 -7.097350951394843E-002
  0.462553094636120      -3.531303153184780E-002 -1.339582171573349E-002
  0.875441956023864       5.496041496566489E-002 -1.508650013496525E-002
  0.276561289050888       9.035505951877441E-002 -0.217351424870893     
  0.273743634022788      -6.658341219203950E-002 -0.209019282224012     
 -0.287743274551692       5.558471440519386E-002  0.205440374191409     
 -0.226809449695266       0.184636932290816       0.207231793179395     
  0.253347375073386      -0.187514190866416      -0.400382085952551     
  0.232974933679906       0.151818681823236      -0.355779447227949     
 -0.198310163409217      -0.238956152429350       0.350429556577479     
 -0.245381930277896       0.103308895221554       0.370717352760603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.7211702285424       -100.067654503508       -75.1497795465959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.590595506651847       0.211151490450743        1.33969335991496     
**************************************************
     Configuration num.     10
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88188743030575      -1.451138649306433E-003  3.718043713516605E-004
  7.441115767932519E-017   8.00626081770942       1.621525557981987E-003
 -1.780130489899348E-017  1.168563676503410E-015   7.93499007876201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78339412576245        2.00883422542959        5.86237862840693     
   1.84254364290326        2.00279678500860        1.89965218689095     
   6.03245073294259        5.99527632158490        6.04961967700324     
   2.09496666062802        6.00361161971119        2.07413752411670     
   2.05904645018100        6.00018162581700        6.08241734899709     
   5.99731596866152        6.00392346998601        2.10843363604234     
   1.88266110414644        2.00356772841502        5.82451836974054     
   5.82148998489743        2.00052147556209        1.85855122707773     
   3.93371757473171        7.99870477008427        3.97135434251879     
  6.496597739663683E-003   8.00468423003299        7.93420662004758     
  6.521560602495874E-003   8.00440584104235        3.97274875556421     
   3.93861710476162       2.717002367673753E-003   7.93498201248619     
   3.94107861692922        4.00507682477998        3.97036825715530     
   7.88102043947741        4.00550131004534       5.730153295148008E-003
   7.87494705486108        4.00146014246185        3.97008885728512     
   3.95057843593761        3.99695420255284        7.93168852774775     
   3.69061846086540       0.258375809911754        5.97250488272431     
   7.61835468299793       0.263242493788609        2.01309111762689     
  0.267352518178767        7.73800320153120        5.92616590637994     
   4.22251912389821        7.75316590524027        1.95604368729939     
   5.88552466407114        7.74514048998099        4.22577010034087     
   1.95330505013256        7.75393026265998       0.287201685264678     
   2.00778165055433       0.270548056070677        3.71718950815638     
   5.94711963552805       0.259104743706120        7.67671221885967     
  0.268964651971210        4.25144626136650        5.90777984541128     
   4.21641452516985        4.26955155591781        1.95638026317952     
   3.65425926768393        3.74356274250888        5.98486164243827     
   7.62392865782167        3.73027933974137        2.00525095084932     
   1.99192319360068        3.74329676447583        3.70621412185789     
   5.94523382837549        3.74114040098768        7.68672730044579     
   5.88354294895314        4.26789472365322        4.23385970129327     
   1.92058902341564        4.24685867983972       0.270847247913175     
   7.64088985618156        1.98909024082705        4.26007517115214     
   3.70450649114959        2.00239341746894       0.287424614395774     
  0.242741058302015        5.99730627267925        3.67690624650644     
   4.16273153383724        5.98758928110364        7.64393017332081     
   3.64158762302444        6.01990588776491        4.23221392699229     
   7.59324762788154        5.99438609702926       0.254932341116306     
  0.282239910969396        2.01829444560314        7.67248465808690     
   4.23393241015058        1.99718325208624        3.71281266460724     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.056231819035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.793076999825554E-002 -8.366646340671648E-002  1.885633815186899E-002
 -0.101554189988971       1.585882537824597E-002 -2.145240675359747E-002
  0.108886748591238       0.111673506240486      -5.394069724764188E-002
  0.125914697617451      -5.789229070166350E-002 -2.764357624219881E-002
 -2.619554406749555E-002 -3.837086186398878E-002  0.139955496865680     
  5.304832658865907E-002  4.958441656415783E-002  0.145611132950267     
 -3.253145112324093E-002 -1.419156588615582E-002 -0.117074429565745     
  1.537683523410883E-002 -5.110988836666521E-002 -0.105116012048534     
  0.315876852902129       0.153167767941562      -3.815243129371931E-002
 -6.508917707798541E-002  0.105594810658477       8.671225460381013E-002
 -0.140471735158698      -2.571754961571141E-002 -8.198967848206459E-002
  0.150885085821465      -9.255071572049431E-002  2.243281637044494E-002
 -0.112826569482529      -4.837161840689720E-002 -4.653665109887603E-002
 -1.276623424149558E-002 -0.129334386349542      -8.785497423706654E-002
  0.131863547640743      -6.421360821651437E-002 -0.163220839479098     
 -0.240775549184038       2.657637288446464E-002  0.158515849067865     
  1.639830566778960E-002 -1.039743201814153E-002 -0.353379411466378     
  0.156808566253900      -8.027206782692356E-002 -0.446913559820238     
 -6.098534520931891E-002  4.180939272828691E-002  0.488151168700886     
 -0.177640974501451       1.675759604117449E-002  0.480869852602475     
  0.506578120838243      -4.091310466202747E-002  2.046968842961116E-002
  0.372278232623951       4.075052862877589E-002 -0.134654331297075     
 -0.675251267442750      -4.749872998879468E-002 -1.837767820001815E-002
 -0.549029340434095      -4.340260464514617E-002 -9.488119140275047E-003
 -0.117061863945586       2.961236590453937E-002  0.714121147371224     
 -0.165420740479153      -8.041614286005602E-002  0.485092198044629     
  0.221077739886711       6.789005279282859E-002 -0.538925477797551     
  4.502977336852575E-002  7.258794038078922E-002 -0.370394471448293     
 -0.396556359102580       2.241215223113497E-002  2.191521273948075E-002
 -0.697615040634945       2.704813313848375E-002 -8.360832541048710E-002
  0.440033005806050      -3.863940376989623E-002 -1.074393901600302E-002
  0.904181795838707       6.098528771686285E-002 -1.434421063344738E-002
  0.272868949882458       0.101180773118148      -0.216017453106651     
  0.268947661189475      -6.672274062835748E-002 -0.207102798745223     
 -0.285388204033305       6.128294757309281E-002  0.202569435094143     
 -0.216494492104319       0.199542660122703       0.204928698137358     
  0.259152671225557      -0.212189526877941      -0.411487253825982     
  0.235559073736386       0.164743088858530      -0.360832179893450     
 -0.197107851525316      -0.261353881930662       0.355285039269680     
 -0.250711080992233       0.117041396067514       0.378877784962584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.4514576391391       -99.7783838440935       -75.1305999749225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.559074592182185       0.102655365785901        1.17889644509550     
**************************************************
     Configuration num.     11
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88146466437366      -1.604814176312566E-003  4.060554375119094E-004
  1.017663295660575E-016   8.00571458420877       1.812515477337061E-003
 -3.814257119798418E-017  2.283675780894227E-015   7.93469622001346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78292727051771        2.00947500048195        5.86221451355003     
   1.84230961929237        2.00280446889954        1.90015045155959     
   6.03146890574977        5.99384617603416        6.05033465630103     
   2.09462569953100        6.00308986790522        2.07417594015415     
   2.05892962818083        5.99930068745547        6.08260748030851     
   5.99666977207494        6.00341351402162        2.10804687326877     
   1.88266008376556        2.00361534034329        5.82442063487145     
   5.82100453645995        2.00034260917615        1.85872570385679     
   3.93273371772469        7.99733722856427        3.97167623078964     
  7.208216938180100E-003   8.00394590174637        7.93382120292831     
  7.279882373695964E-003   8.00365161137851        3.97313120277682     
   3.93812146142457       2.957655416122438E-003   7.93471856592500     
   3.94088664185621        4.00498128622781        3.97054931397876     
   7.88050874211618        4.00543458962481       6.368143976903436E-003
   7.87378869290943        4.00096944109738        3.97022659994078     
   3.95138665995449        3.99594762354577        7.93105210766330     
   3.69148982091866       0.258276414056971        5.97075713733112     
   7.61773272301344       0.263564697297669        2.01217393719664     
  0.268019339526373        7.73660304698722        5.92734784830103     
   4.22457190766406        7.75342657439036        1.95689519275562     
   5.88641495857791        7.74452651675706        4.22502784232840     
   1.95522465420056        7.75422760599599       0.289684768818432     
   2.00776686825932       0.271619994840986        3.71840719265516     
   5.94676680327028       0.258995091784514        7.67696662663366     
  0.269736897385748        4.24978788094519        5.90684868732856     
   4.21762492334084        4.26984601449881        1.95724078385728     
   3.65135425082709        3.74346294335886        5.98431055748572     
   7.62389028369105        3.72875442651769        2.00354908612300     
   1.99032068301958        3.74308426306661        3.70627889479946     
   5.94460941691517        3.74066611203820        7.68802635548109     
   5.88412143204021        4.26800583379419        4.23408762235609     
   1.91899423446600        4.24486932130698       0.271787921253873     
   7.64078436939201        1.98764281309680        4.25968045065658     
   3.70517459812969        2.00222016878405       0.286862026433134     
  0.242572595464519        5.99618518621221        3.67716067341280     
   4.16005498328948        5.98541140773095        7.64390642724185     
   3.64055626181565        6.02110446178215        4.23405366326978     
   7.59317568842418        5.99296435268440       0.255782268665791     
  0.281109532802875        2.01985982146412        7.67027327731298     
   4.23391365091855        1.99650729569529        3.71168084276716     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.057132476017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.543659748313492E-002 -8.976628201965871E-002  1.776078468734708E-002
 -9.982869829897774E-002  2.132191688105707E-002 -2.574892340882275E-002
  0.108368524129541       0.119571361248608      -5.728146392680419E-002
  0.128715476282598      -6.697407639680877E-002 -2.717935443492179E-002
 -2.903963264224040E-002 -4.722509115268635E-002  0.143384915140995     
  5.775693335244914E-002  5.271758387983205E-002  0.150407075415609     
 -3.472308124192035E-002 -1.354626601559197E-002 -0.119290166185209     
  1.698715682050100E-002 -5.266538355256989E-002 -0.105130244520551     
  0.349863824471511       0.170964745176504      -4.411264108566715E-002
 -7.360747659992244E-002  0.116782528460012       9.698922908877247E-002
 -0.155902620752492      -2.855019926525164E-002 -8.863468493195095E-002
  0.169274480123826      -0.101058590771757       2.491362363478945E-002
 -0.124291224076159      -5.408007380293610E-002 -5.155250535957385E-002
 -1.624688341367948E-002 -0.142517610238500      -9.926206675558821E-002
  0.147340183013339      -7.031311029953140E-002 -0.179720112986213     
 -0.267811011486119       3.007826558392019E-002  0.174510402739222     
  1.270484752872300E-002 -8.817984305892248E-003 -0.323141796936806     
  0.168149283455912      -8.584652721332942E-002 -0.432291691962767     
 -6.211605756732345E-002  4.377293062693003E-002  0.474841328904920     
 -0.191207194197721       1.518946533825756E-002  0.464394660810432     
  0.489909039798459      -4.640259898416134E-002  2.786751715932283E-002
  0.341658995563965       4.544323510569714E-002 -0.145718654047070     
 -0.676758820491161      -5.203498203109982E-002 -2.478986919480368E-002
 -0.537791425719878      -4.934870842070176E-002 -1.358251962218300E-002
 -0.122162077080557       3.670766425718300E-002  0.722120088750138     
 -0.175484644674320      -8.452043112253194E-002  0.475440884647428     
  0.237985542581451       7.077044460904557E-002 -0.533486626004918     
  4.268153907929650E-002  7.615347515983667E-002 -0.341504169668837     
 -0.370244334392888       2.406654472370470E-002  2.012090749606969E-002
 -0.699022427931574       2.847892456779740E-002 -9.737302441917797E-002
  0.416292125535429      -4.209068872508134E-002 -8.120582023424151E-003
  0.929746416764195       6.850763123357231E-002 -1.096725336175256E-002
  0.268899617526378       0.112270269768014      -0.214184890881369     
  0.263963907032246      -7.928173331581062E-002 -0.205346627332424     
 -0.282407687520222       6.680850158409569E-002  0.199467462622576     
 -0.205938026895253       0.226440265380409       0.202391965307007     
  0.264424759958552      -0.236484143293565      -0.421554640302331     
  0.237982890542878       0.187097483860444      -0.365340806406028     
 -0.195554021239941      -0.293661601142626       0.360598867479978     
 -0.255473191196161       0.130428668913816       0.386257672722835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.1314619420453       -99.4116431390029       -75.0705342699409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.712927231692018       0.240261596903550        1.01045394230971     
**************************************************
     Configuration num.     12
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.824611251399691E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87308278121814      -3.103871807164128E-003  1.573086787920176E-003
  1.560623067723551E-016   7.99321568655293       4.878784674918905E-003
 -2.072768333398930E-016 -3.415076206237820E-015   7.92639447760504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77377564772810        2.01815535439504        5.85757365056460     
   1.83835997321409        2.00219684420794        1.90794939289214     
   6.01425929545296        5.96799305604909        6.05928621926141     
   2.08953881351422        5.99188648231234        2.07431251601808     
   2.05624854298928        5.98295819510309        6.08285754607951     
   5.98532347227552        5.99383348328085        2.10114563351706     
   1.88210820562327        2.00452367969986        5.82028287478714     
   5.81220329890693        1.99628805915536        1.85979014733523     
   3.91608593588861        7.97250303451245        3.97493779326680     
  1.790611875229165E-002   7.98846722835235        7.92414731086618     
  1.950577297399170E-002   7.98765128748527        3.97712306536839     
   3.93006559366750       6.513579427706185E-003   7.92615526427553     
   3.93690517523105        4.00183560116500        3.97206873719744     
   7.87116876963702        4.00307535900642       1.691040306772800E-002
   7.85313723540498        3.99162427941267        3.97145068738982     
   3.96188976512810        3.97861278886777        7.91720650383642     
   3.70560619853657       0.257636924501809        5.93716320484026     
   7.61022637682934       0.265781023678149        1.99119199836194     
  0.277001438735771        7.71229974997987        5.95187020449507     
   4.25115815080487        7.75115821434965        1.97761890391382     
   5.90439862592612        7.73089736825797        4.21224486539915     
   1.98764045776744        7.75200654514566       0.325069429216185     
   1.99847626972563       0.287882908591939        3.73577622243312     
   5.93044922445127       0.255121680480735        7.68015510404979     
  0.278249584923064        4.22378151894061        5.90505352036442     
   4.23263643748058        4.27070749450535        1.97887143794425     
   3.60843763636225        3.73876196739792        5.96472706780147     
   7.62093271491261        3.70603694748014        1.97281695183239     
   1.95940048427593        3.73831266395685        3.70543464176622     
   5.92327434241675        3.73541832915809        7.70320805078007     
   5.89788301780655        4.26764229291782        4.23419797957648     
   1.91084100444590        4.21416357789440       0.284493275255326     
   7.64306765865531        1.97022903482726        4.24758231040657     
   3.71939126699067        2.00125615954715       0.275166551706793     
  0.233570776384765        5.97862461253296        3.68307819288381     
   4.11161060400152        5.95475387265891        7.64494933664454     
   3.63132160392256        6.03227539150451        4.25097962247581     
   7.59376680049647        5.97306572857184       0.261422875360205     
  0.261067844557943        2.03272656884224        7.63737172592488     
   4.22969472044711        1.98696055199680        3.69998671891882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.078788187871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.200727044018338E-002 -0.236143702919288      -4.952242664884881E-003
 -6.534865357706099E-002  4.004653270106753E-002 -0.103671484409674     
  0.104585571444402       0.305570434418509      -9.953791957249988E-002
  0.150227311158775      -0.161388777341654      -2.055194518667680E-002
 -7.844912782018482E-002 -0.114953538173033       0.176486987563645     
  0.143913471403154       0.134313290453741       0.207669691395907     
 -8.758984147325816E-002 -5.240835698971098E-002 -0.136438467319549     
  4.379632007228614E-002 -0.146209228190233      -8.621208522755584E-002
  0.837791970428014       0.483249985865752      -0.179602318127825     
 -0.218897467219731       0.273301396448918       0.280255039988281     
 -0.430108671123254      -6.802342556713944E-002 -0.165532915681509     
  0.453861381775678      -0.204658868486629       8.036767490769627E-002
 -0.266240497976976      -0.151466559780856      -0.146473858850065     
 -2.084143861274855E-003 -0.354588356174542      -0.312482633871765     
  0.428692232836309      -0.137598661029103      -0.338449470353371     
 -0.719284629613433       0.107285671912193       0.419030181067370     
 -6.192321638161900E-002  2.366834121595957E-002  0.202356665615428     
  0.304535551724374      -0.148208132511111      -6.463475063300607E-002
 -6.701252313885986E-002  7.399110037088281E-002  4.805147657679577E-002
 -0.399975073619992       3.584437652426926E-003  0.130269482135534     
  0.137017125576677      -0.105063020642910       0.139213372493284     
 -0.226914838040808       0.113230662482649      -0.274006179503439     
 -0.511188412730351      -0.143342559585478      -0.102740358236756     
 -0.226472454113299      -0.112294706982233      -0.103469935924281     
 -0.211661203769603       0.126438486833849       0.633404012883073     
 -0.317955877714499      -0.157041594310398       0.151428852697568     
  0.513650223727930       0.150305795730928      -0.260140283413189     
  1.316339181308572E-002  0.140704849821545       0.186848849755028     
  0.108660779781779       6.075465416687781E-002  4.718685217121626E-004
 -0.443592881271332       7.333529947490032E-002 -0.282351005464143     
 -8.153575733726642E-002 -0.100003828941598       4.563258056895219E-002
   1.00721113801689       0.128193821332029       4.720382598365363E-003
  0.163728375782567       0.237132091850464      -0.156234160914077     
  0.148013995824902      -0.196267098961164      -0.154967871560695     
 -0.188444230779252       0.128334993892068       0.138977107872296     
  9.739769690633372E-003  0.477708556500665       0.136416972614987     
  0.283593176030572      -0.594536677024470      -0.497067551817165     
  0.242232497679303       0.358169544099125      -0.366089593152118     
 -0.169807419692101      -0.561314610724694       0.423497383754955     
 -0.307037615508240       0.305909670178680       0.455502078368838     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.8280445390636       -90.9111214750500       -71.9251405083469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37387955320048      -1.536615367809260E-002  -2.94672060817308     
**************************************************
     Configuration num.     13
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.596848576899958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86556285531030      -3.987254599575684E-003  2.304156372409764E-003
  4.688374634803395E-016   7.98181721064377       6.535241632927532E-003
 -4.637927908686229E-016 -8.830142657570346E-016   7.91832537495450     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76629141743259        2.02159168655720        5.85299095704662     
   1.83529430622204        2.00093113345706        1.91222863951299     
   6.00153877942015        5.95015946578620        6.06144147618432     
   2.08614389768826        5.98136666319933        2.07409179109428     
   2.05313006777808        5.97058823237565        6.08013170187144     
   5.97723918995434        5.98558484082825        2.09650128078529     
   1.88003908027822        2.00422593613101        5.81480552322333     
   5.80496136345258        1.99247539823429        1.85915743614494     
   3.90636187346670        7.95449956156240        3.97429207796158     
  2.448839117944773E-002   7.97578880444069        7.91508418662636     
  2.644168776824579E-002   7.97421612020330        3.97775173070178     
   3.92494218665928       8.764449872608335E-003   7.91803659469782     
   3.93307761791747        3.99692597468212        3.97150997649518     
   7.86351290698943        3.99812049440247       2.288882196767104E-002
   7.83840457276394        3.98423032280800        3.96943702158109     
   3.96550504471199        3.96652596497906        7.90620726183822     
   3.71300558800832       0.258088585907117        5.91492265583534     
   7.60793968946735       0.264653729042501        1.97524436517239     
  0.283246776575983        7.69365637302185        5.96915439717512     
   4.25950206130660        7.74544299053421        1.99386403215210     
   5.91522549716157        7.71787465011006        4.20341644507996     
   2.00571582336508        7.74654130416540       0.339677349155653     
   1.98381082381275       0.295681274037109        3.74335817374739     
   5.91099255434102       0.250822409136274        7.67931357995259     
  0.277767641902431        4.20837395728636        5.91680632431332     
   4.23415508871083        4.26756773016332        1.99485976023194     
   3.58823188798501        3.73678271248860        5.94540633334662     
   7.61669577012261        3.69214719372082        1.95439011574547     
   1.94031961487026        3.73381549547229        3.70331193745956     
   5.90067745855328        3.73205955345479        7.70726074688258     
   5.90692098524393        4.26349328943613        4.23180561272609     
   1.92236379907817        4.19640977019046       0.291347175127805     
   7.64842700240587        1.96364167783457        4.23736527100597     
   3.73171029612664        1.99861470173098       0.266276792936246     
  0.222173778646724        5.97010887370356        3.68879194078451     
   4.07836259156655        5.94068515411257        7.64563788339365     
   3.62977347315306        6.02678628766741        4.24902028582049     
   7.59715359561364        5.96366462076006       0.258078773646086     
  0.246986508754040        2.02959232670375        7.62213287457383     
   4.22142416129759        1.98213503082709        3.69910848385199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.086011590611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.633912211125526E-002 -0.311868647137535      -2.249191318136901E-002
 -3.141128515681933E-002  4.927044037197794E-002 -0.152038104154510     
  0.101386825692175       0.394916334976878      -0.113126372090183     
  0.144973222370106      -0.203402178904833      -2.369141795802099E-002
 -8.848979148092248E-002 -0.161430088353096       0.175654377665444     
  0.192085850017889       0.173712914931782       0.216986160954945     
 -0.113429786467244      -6.850212334029696E-002 -0.126531619722511     
  5.314453664662189E-002 -0.199300593550906      -5.643226170165029E-002
  0.992066986015941       0.643932214717945      -0.262710870437955     
 -0.324486505757074       0.348899898363784       0.420390524040276     
 -0.604837532328022      -8.285509348872118E-002 -0.184820995323789     
  0.592077020684950      -0.254917253393970       9.465819563629571E-002
 -0.309455872316049      -0.188076197023520      -0.213894353406985     
  9.053832112817525E-002 -0.435555879111899      -0.466000507985492     
  0.636688331463176      -0.158421662196212      -0.293423432703441     
  -1.06228825766091       0.197961166382554       0.540221961906830     
 -0.109158597172331       3.571443075357418E-002  0.527131298800504     
  0.333214507617239      -0.162400960690899       0.182579599157601     
 -8.225917903050431E-002  0.109019010652090      -0.311961539557736     
 -0.486179726650856       9.360363490728176E-004 -0.120113844435985     
 -0.114632892788399      -0.113854925034061       0.198333942074775     
 -0.582428072947511       0.150486200500144      -0.304781862774598     
 -0.206853718855353      -0.211210743077597      -0.124931536351022     
  6.789320559714410E-002 -0.143846629363953      -0.147183702847602     
 -0.247000339453824       0.156529100219971       0.348543336672564     
 -0.347988657762939      -0.191813899546455      -9.056717588798845E-002
  0.639389599600524       0.181483902449799      -8.912686492374250E-003
 -9.077979040193029E-003  0.175161532425947       0.550925815729904     
  0.375555344700366       8.800548581740375E-002 -5.465838731562149E-004
 -2.769793859035115E-002  0.103187415028971      -0.359720044584028     
 -0.444794587299045      -0.132344614787733       7.618122291605424E-002
  0.740375387003567       0.111554729047582      -4.173219491102643E-003
  5.877351990024011E-002  0.271708525553490      -0.104231585259417     
  5.085824825983850E-002 -0.236065119940951      -0.111150901929078     
 -9.306220142187907E-002  0.109956017975472       8.696880743424472E-002
  0.160867184514981       0.536943924015600       8.603868837691976E-002
  0.256391582711665      -0.696307322265124      -0.473783743238138     
  0.209006594857617       0.346874946931303      -0.300631075146011     
 -0.147262781921097      -0.583935615000608       0.430852065515127     
 -0.299927483508051       0.351825233814165       0.445901055236835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.5353926872508       -83.7794378110395       -67.6109005976654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.56041081855836      -0.210444865285651       -6.02331847894111     
**************************************************
     Configuration num.     14
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.596848576899958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85660059292512      -5.101521943538713E-003  1.637583066161630E-003
  7.392065544472754E-016   7.96822073939731       9.083904930922860E-003
 -7.597901581560050E-016  5.852163844446153E-016   7.90808134728992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75809198282308        2.02357943552142        5.84618888940701     
   1.83230971524621        1.99886212978321        1.91572662053699     
   5.98789779041416        5.93177836365419        6.06135735303158     
   2.08256377518222        5.96843454178411        2.07349283511471     
   2.04952448850184        5.95637008607543        6.07532814383799     
   5.96871578435408        5.97566656168558        2.09144215518413     
   1.87739357084301        2.00321803522119        5.80672292282648     
   5.79738493557861        1.98753570053766        1.85642688431154     
   3.89790352063900        7.93513766264047        3.97243771721885     
  3.062072182692570E-002   7.96182802525644        7.90553688627283     
  3.195054268285234E-002   7.95871927932453        3.97859094817687     
   3.92029142062386       1.008515403152768E-002   7.90699193367938     
   3.92832347387486        3.99083958618170        3.96969996699612     
   7.85448474464479        3.99116328512277       2.592280602353676E-002
   7.82356400205108        3.97524456097600        3.96454158432176     
   3.96569428402179        3.95369429207233        7.89399271534186     
   3.71562213071806       0.259658247928284        5.89898126638191     
   7.60728181458905       0.260710028472591        1.95869095739804     
  0.290297412473496        7.67493002176282        5.98173164478553     
   4.25834461734737        7.73556320940717        2.00841811777562     
   5.92355166572942        7.70046076463397        4.19494200926435     
   2.01520773959523        7.74000311940545       0.347622701127286     
   1.96520577414221       0.300967611864839        3.74782739066023     
   5.88968594678162       0.244611528488651        7.67260006440921     
  0.274379151058334        4.19538343561322        5.93213318907116     
   4.23177893426393        4.26257680879031        2.00800991853340     
   3.57873538429975        3.73798512656347        5.92471267234591     
   7.60985311827924        3.67948175227681        1.94193525937164     
   1.92507941601377        3.72976018383162        3.69963605641630     
   5.87660684438532        3.72867645064078        7.70390208671750     
   5.90957805531598        4.25555840550685        4.22645534355758     
   1.94527141927496        4.18070486594983       0.297741019890329     
   7.65634919009706        1.96132392566718        4.22220828229799     
   3.74517057508168        1.99221391957683       0.257615911492545     
  0.208698844894687        5.96153644662479        3.69468751267103     
   4.04539328803912        5.93057107869032        7.64479168201282     
   3.63084172647819        6.00918596009608        4.23869094275390     
   7.60116653753679        5.95704990344439       0.250912534491126     
  0.234407943450423        2.01842676164213        7.61142099994277     
   4.20922965434007        1.97970833791713        3.70243351572252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.094648894275     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.139889872707313E-002 -0.379398993829400      -4.839381723861479E-002
 -3.703777623468818E-003  5.180540939847163E-002 -0.196735847050255     
  0.104509783421740       0.462554442190636      -0.127459496207738     
  0.126850236017884      -0.218602172176600      -3.512244956401574E-002
 -9.134004646905837E-002 -0.185728619977404       0.157769662304755     
  0.234092040590511       0.203890954663854       0.213318299349697     
 -0.124686389369126      -6.939340588407338E-002 -0.100091014837192     
  6.404142424050349E-002 -0.246951724318372      -6.834338262309926E-003
   1.02484021433021       0.734156347058544      -0.283750680284634     
 -0.415587438045834       0.386199214829846       0.535980344413192     
 -0.767234713257402      -9.339136743219831E-002 -0.204324809324046     
  0.622412911157195      -0.305321772660018       0.101455133917349     
 -0.327060801274779      -0.212998141629805      -0.299365909796060     
  0.230130457321041      -0.478542764972093      -0.532136463074963     
  0.798449992676538      -0.149355472317373      -0.216498060463373     
  -1.36881405321903       0.326256404983763       0.627416075258015     
 -0.137897403516563       2.285608492086520E-002  0.714118427134759     
  0.307303042930977      -0.151612769781255       0.413366442402204     
 -0.104745941192402       0.144156976259717      -0.649847675584257     
 -0.516600833348887       2.448823782676253E-003 -0.337412493765829     
 -0.360423126180867      -9.140339714856750E-002  0.241312992516897     
 -0.806162314826260       0.165901773991266      -0.290684314740374     
  0.193197763172261      -0.278668867435523      -0.132924787955380     
  0.348970598077217      -0.162097001824624      -0.176233535942889     
 -0.257115590280441       0.162804182440035       9.414512193209259E-003
 -0.345878238136347      -0.229455484524793      -0.321925468150477     
  0.679798525864636       0.159850885647721       0.258401174543815     
 -2.359942574870563E-002  0.204671880150568       0.811231947947530     
  0.571776805137709       0.111463057813513       8.418122375400752E-003
  0.460364340664718       0.129096707081761      -0.399303859030549     
 -0.710018508756105      -0.150005263443406       0.115453414143976     
  0.298476467946787       6.046948198425521E-002 -2.486252009534193E-002
 -7.175740695691982E-002  0.241972241315658      -3.206957805622698E-002
 -4.475734055939735E-002 -0.216370048350390      -6.210019267772316E-002
  1.025100421039082E-002  8.361136615403808E-002  3.512368961473555E-002
  0.317150489106295       0.522014129247833       4.613405289587191E-002
  0.208211925684262      -0.628769229325778      -0.405338737436117     
  0.161380193718436       0.237642735798940      -0.210127189885691     
 -0.117929226764333      -0.482517805551649       0.407379893161384     
 -0.262681531377334       0.320846876277727       0.397223419068379     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.5512393897420       -75.1743710364587       -60.7041125670137     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55616081970059      -0.497715655615668       -8.47401286032804     
**************************************************
     Configuration num.     15
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.596848576899958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84576295635585      -5.564176037523625E-003 -8.589807447584081E-005
  7.106135665602935E-016   7.95279696795767       1.253936190750063E-002
 -6.174230400282969E-016  1.943288998136077E-016   7.89606129018670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74864502505556        2.02496787531717        5.83777060630667     
   1.82916199189143        1.99662360671412        1.91836456861894     
   5.97310116223708        5.91380731008082        6.05919727094313     
   2.07866042677057        5.95355055857327        2.07274758566666     
   2.04529041231033        5.94048774375544        6.07020793324572     
   5.95963248917027        5.96577023235529        2.08637837733820     
   1.87417603130557        2.00186436227562        5.79640011277149     
   5.78852029941710        1.98210011151402        1.85259804104268     
   3.88990357883407        7.91560840516883        3.96998815921341     
  3.543179087609075E-002   7.94668351580864        7.89619385727314     
  3.565882463554913E-002   7.94070186299690        3.97945582563161     
   3.91622329515187       1.097833029851151E-002   7.89386226593449     
   3.92170383410019        3.98419249612361        3.96652604168549     
   7.84433419014424        3.98344106791552       2.685457554404320E-002
   7.80843363452746        3.96508475758095        3.95770682344318     
   3.96180496484854        3.94085716266113        7.88097708006753     
   3.71286770135797       0.263114902718740        5.89138443084450     
   7.60905870021731       0.255255482487267        1.94683496084386     
  0.296174695208697        7.65453060208659        5.98570926701532     
   4.24958575842240        7.72221414994288        2.01856754250243     
   5.92598938641323        7.68094090222730        4.18815618848568     
   2.01237728506627        7.73225364883009       0.351068519983476     
   1.94798670067447       0.302307173001754        3.74949659901731     
   5.86961917606253       0.236344489494164        7.66045515020731     
  0.268516683935914        4.18451512891764        5.94890382189365     
   4.22557274750403        4.25314873855780        2.01846349808912     
   3.57971609298626        3.74099458794573        5.90673907581128     
   7.59731035635654        3.67014155120610        1.93827575125110     
   1.91665941264044        3.72659988423491        3.69589318953007     
   5.85541717312202        3.72752901298818        7.69215487365014     
   5.90275060256979        4.24614981274843        4.22085461118710     
   1.97482113118363        4.16663567427809       0.304979245779403     
   7.66200195609459        1.96281730053423        4.20664786274473     
   3.75828292399051        1.98485079537261       0.252586628470932     
  0.194771717880253        5.95313226277338        3.69987957751432     
   4.01458691610500        5.92693397010646        7.64193206636125     
   3.63226686135620        5.98226221383392        4.22237869776557     
   7.60385339757140        5.95259675978684       0.241123403816970     
  0.224063143731808        1.99940252221007        7.60378804185913     
   4.19588543304785        1.98250150107687        3.70909189229389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.131171465386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136728121635453      -0.430475911079162      -7.157831951322362E-002
  2.383476081208307E-002  4.336157155781381E-002 -0.227170437074077     
  0.105699245212799       0.504777330027924      -0.145136166311736     
  0.106586367498085      -0.202644124138711      -4.723319282717714E-002
 -8.234889877246535E-002 -0.185595876288800       0.119925117049573     
  0.256962374319457       0.205630670792310       0.206921222549002     
 -0.115677440976589      -6.352520765586799E-002 -6.673821985268991E-002
  7.472554367078560E-002 -0.275551666836405       5.077085284216277E-002
   1.00812612150496       0.754396841936451      -0.220469709543981     
 -0.481528724648652       0.375817565544825       0.584468141579940     
 -0.904132353016338      -8.097165635803347E-002 -0.212267744694109     
  0.504985441955518      -0.352180804147100       0.114333694703721     
 -0.304319996631521      -0.242728835832022      -0.381695375295684     
  0.334904516454440      -0.517484615551268      -0.461385573909562     
  0.864833864691940      -9.176063500265448E-002 -0.123542638702860     
  -1.52863495088504       0.492510240462364       0.697059765650810     
 -0.148728254546987      -1.368828798328015E-002  0.722824517111164     
  0.227288132471676      -0.120108925300036       0.545888568202903     
 -0.134005852350283       0.185074563587650      -0.845392084015936     
 -0.506486799192196       1.430320951394141E-002 -0.483587554132745     
 -0.554940739898303      -4.830787104796365E-002  0.263386055064163     
 -0.828733547176581       0.174235357625573      -0.261759233057986     
  0.560648023001917      -0.314040448870783      -0.138432480027801     
  0.585874396772255      -0.168228386797584      -0.180735741671145     
 -0.233421810641305       0.147693287463179      -0.347361488374501     
 -0.305124216406393      -0.242759327858968      -0.531564378567481     
  0.624458924658406       9.461923491229217E-002  0.481957313304473     
 -7.496936808801132E-003  0.233273203538537       0.904269259067233     
  0.646862644727189       0.126793411921514       2.429446873810643E-002
  0.910226137918750       0.144998998187204      -0.394464141128394     
 -0.803412240728629      -0.161653454567459       0.145630484908013     
 -0.237592284825486      -4.287951748128777E-003 -4.469708652321300E-002
 -0.186951446523570       0.159877873769407       3.638505781848195E-002
 -0.130950178643446      -0.180143622356515      -1.731800252453284E-002
  0.107166613522391       2.488703071834177E-002 -1.191436558835187E-002
  0.455564950928981       0.424827523837719       2.781134206392347E-002
  0.145065987476908      -0.397068063597885      -0.304740825023226     
  0.114053738850676       7.745865879357858E-002 -0.107230702382474     
 -8.656561810146546E-002 -0.276998104967955       0.373639600644579     
 -0.217825909091217       0.191026977383408       0.326134498116345     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2514095679951       -65.5188311196505       -52.3722646624932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.25477435978699      -0.842426522656632       -9.71086753315495     
**************************************************
     Configuration num.     16
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.596848576899958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83407624022627      -5.375914501378814E-003 -3.036887686670640E-003
  6.549497313354494E-016   7.93557730906555       1.639869686079960E-002
 -4.579992191849952E-016 -1.496813121069661E-015   7.88262077923809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73848265012419        2.02603534868966        5.82736583042948     
   1.82587007843022        1.99374530541752        1.91964260559060     
   5.95783055665120        5.89587131623417        6.05529073665684     
   2.07474561908541        5.93716841461838        2.07193188436222     
   2.04114108346097        5.92335395306155        6.06518995591042     
   5.95035411938890        5.95554960845902        2.08095314273090     
   1.87084948972607        1.99982402778491        5.78481333052037     
   5.77888063830912        1.97616394293481        1.84720198371522     
   3.88394898464179        7.89613966271137        3.96677839232106     
  3.936900729825739E-002   7.92999804973086        7.88773958969832     
  3.772235563666827E-002   7.92111658678197        3.98017971153488     
   3.91281161241134       1.177436803602651E-002   7.87921254240666     
   3.91377202649519        3.97677314809914        3.96234409389174     
  1.749718097387991E-004   3.98069779869961       2.808153093670187E-002
   7.79404768412949        3.95411097458907        3.94905354005991     
   3.95410260650808        3.92874968365454        7.86713644360240     
   3.70650064948421       0.267030484847056        5.89157158988298     
   7.61115755313060       0.248425223535365        1.94088211283360     
  0.301485173413469        7.63529995276903        5.97889956798593     
   4.23362408257492        7.70572849371569        2.02335989332691     
   5.92140774963424        7.66008910166041        4.18338849027963     
   1.99897131308737        7.72358032745344       0.347907475871281     
   1.93654842902988       0.297856881646357        3.74696938775558     
   5.85504720187335       0.224981976734548        7.64258231820346     
  0.258043456720280        4.17693586332725        5.96267257783938     
   4.21585293775420        4.23963477473252        2.02241733509182     
   3.58967317620114        3.74414311455607        5.89212454544612     
   7.58173252921028        3.66357974518394        1.94262222986272     
   1.91659302912660        3.72431442790427        3.69126134758555     
   5.84338997692159        3.72722158152734        7.67246786191581     
   5.88710082678723        4.23249896161322        4.21387196435759     
   2.00408402294013        4.15400829571299       0.311248687601848     
   7.66287580827250        1.96698526740525        4.19204485791546     
   3.77032366157569        1.97737056804839       0.250537821218139     
  0.182695858928334        5.94411594620913        3.70351500767979     
   3.98900510134786        5.92704576090951        7.63584130837921     
   3.63347824825080        5.95020296231523        4.20172161608379     
   7.60677304650967        5.94772589659876       0.229021519693352     
  0.217258910925829        1.97477182541429        7.60005457526336     
   4.18256755429588        1.98796116066727        3.71709812448127     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.212663868391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.170338653960719      -0.473381991918512      -7.883077818426966E-002
  5.178998700570858E-002  2.220691072832915E-002 -0.245355665594563     
  0.111329531609181       0.528781884306372      -0.167942866986600     
  8.674554116721987E-002 -0.154462164532263      -6.400418372714523E-002
 -7.488824500433909E-002 -0.152598809253521       6.627732573439241E-002
  0.261236604247071       0.181908460534848       0.190867053714342     
 -9.104021965620894E-002 -6.205610997645898E-002 -2.761512813940527E-002
  9.019328258854699E-002 -0.281828338679327       0.104749911207256     
  0.965444545368829       0.723758504103580      -8.238217369130416E-002
 -0.544395670845563       0.309468442289916       0.520963735808608     
 -0.998064709311908      -5.492441038959370E-002 -0.215263058653576     
  0.302455670656041      -0.386075301936705       0.142173698535874     
 -0.244201726698290      -0.288787196971001      -0.486593625952087     
  0.380380328045506      -0.573136391584079      -0.240618036067634     
  0.837606409495754       1.801929689702771E-002 -3.029590932207937E-002
  -1.40786043794240       0.642431796495384       0.750266305417375     
 -0.149071346594271      -5.711282609680330E-002  0.544353512469286     
  0.119299625968261      -7.981029932684569E-002  0.578566357122441     
 -0.166626775886774       0.223911870130429      -0.857909199109626     
 -0.460259147262929       2.845299034139046E-002 -0.543633025841495     
 -0.650260423967325       5.479454313982678E-003  0.256861823208938     
 -0.630363575436265       0.161524370487419      -0.205915589710514     
  0.790181430814929      -0.308550071923256      -0.139910009113113     
  0.707193641777868      -0.159432506648991      -0.157739614678915     
 -0.162267807368863       0.112229689679934      -0.683117775641317     
 -0.239642108433332      -0.235343529756157      -0.674232162316375     
  0.492817401013204       4.914259920351370E-003  0.641201913118892     
  3.292520312503122E-002  0.261054384213441       0.819205333442084     
  0.564004587804123       0.127283141938842       5.035355310427240E-002
   1.12619464971912       0.157850927005194      -0.341794689813331     
 -0.695568337069729      -0.151514052442575       0.164125332925547     
 -0.766444402139745      -6.562746579080660E-002 -6.295667441294109E-002
 -0.256117086485729       2.221367820054189E-002  9.141957233687176E-002
 -0.202860638338363      -0.117365779287112       1.782030111618295E-002
  0.177235875454463      -4.827728724720941E-002 -4.752331121727432E-002
  0.558449254583571       0.259388002162029       2.888257520970290E-002
  7.404396934493429E-002 -5.250947189631064E-002 -0.185528216955440     
  5.876852038253311E-002 -0.102480078651571       3.644487227215272E-003
 -5.078010473624824E-002  3.183773277490606E-002  0.319971015842326     
 -0.172493581789462      -1.267546368170972E-002  0.242499444962504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4868646291192       -53.6198039836101       -42.0958154307452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.711715913127191       -1.33394522302517       -9.24035151681181     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.596848576899958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82181690552588      -4.978986257055823E-003 -6.865935567325136E-003
  4.328486635310458E-016   7.91707511209629       2.034602585192298E-002
 -2.539226691950145E-015 -6.309402110730488E-015   7.86792526437939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72808904487125        2.02638905303598        5.81487327935509     
   1.82246806335558        1.99058019238866        1.91958981304910     
   5.94246017646027        5.87812191016624        6.04958681707021     
   2.07099646079136        5.92014815015051        2.07067487238510     
   2.03738378849162        5.90541339426124        6.05985346637188     
   5.94132533872850        5.94525572444594        2.07569272726845     
   1.86711437006952        1.99669908078195        5.77203837303426     
   5.76880165942458        1.96901004086970        1.84059140001315     
   3.87973652930406        7.87742813121626        3.96235277698002     
  4.208524106839007E-002   7.91220811517720        7.87894682520398     
  3.789872265277309E-002   7.90003031082028        3.98046417196730     
   3.90962709145770       1.234477128764777E-002   7.86341595764005     
   3.90452284789090        3.96813400228750        3.95610511592955     
  2.144455826673490E-003   3.97114982793385       2.835919114026996E-002
   7.78082963839561        3.94270504871061        3.93884982506661     
   3.94354520485350        3.91774957839693        7.85334145344936     
   3.69689602054523       0.269766150220410        5.89711192093285     
   7.61216458409231       0.240812126023525        1.94162766109003     
  0.304633657252194        7.61770209033005        5.96064631051911     
   4.21243965162539        7.68605603415445        2.02148262899359     
   5.90884281137669        7.63772598493293        4.17953816268747     
   1.97808612343138        7.71471543336750       0.340518424974915     
   1.93409849994525       0.286822028284259        3.73964032666529     
   5.84852672411371       0.210399415706219        7.62065977963363     
  0.246287417785970        4.17351687174682        5.96803030403918     
   4.20335401443383        4.22298912569069        2.01775968141509     
   3.60727218663008        3.74446142244874        5.88328783732759     
   7.56262694794842        3.65870013863839        1.95489435163463     
   1.92283144288464        3.72337142432873        3.68665697420863     
   5.84254494412465        3.72731981924964        7.64470726076977     
   5.86358868220693        4.21485383867002        4.20693353651783     
   2.02382039940806        4.14296851753103       0.317024915434325     
   7.65887770209569        1.97039885362484        4.18010364491824     
   3.77918381580685        1.96932349513015       0.251798138648764     
  0.172219541879759        5.93321835223094        3.70295094419495     
   3.97049964495746        5.92895272140967        7.62665947240457     
   3.63299909554561        5.91493293161041        4.17870202096018     
   7.60759710089410        5.94062125139857       0.216723385920070     
  0.214164374141965        1.95100436520708        7.60001216585486     
   4.16984143844405        1.99339527248250        3.72651161193975     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.334914806266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194102333976146      -0.506115997294777      -7.685155277920565E-002
  6.994924915165360E-002 -8.661019094740655E-003 -0.239840841719503     
  0.122643444266251       0.532732231081983      -0.203983418107265     
  6.214470401130608E-002 -8.266304882478036E-002 -7.259909839847661E-002
 -7.382431128952337E-002 -9.759877957519694E-002 -1.820152809475730E-003
  0.248962290316908       0.136203664770723       0.176849242780559     
 -5.813703300041520E-002 -6.120802177950416E-002  5.256127976805454E-003
  0.112140701317419      -0.266594723362930       0.160388736495755     
  0.923542298861329       0.631894844431713       8.634449800463520E-002
 -0.631876547204017       0.186801669317542       0.387028921710970     
  -1.01086377868954      -1.396363457361518E-002 -0.237631325759354     
  9.658260912840159E-002 -0.390490891182962       0.195024790806926     
 -0.150677154888116      -0.349928765807638      -0.558985742006501     
  0.382406899536434      -0.611535007291880       5.393318097879059E-002
  0.713638043858454       0.165117546977540       8.911944230702887E-002
  -1.01517753837188       0.730156314062712       0.786923579551677     
 -0.142460055560104      -9.432481407237968E-002  0.224119798806097     
  3.947661900859438E-003 -3.572561788106760E-002  0.471528626789790     
 -0.189282637697686       0.253563139264911      -0.648485740581194     
 -0.390181320510132       4.588189209260751E-002 -0.502369222210398     
 -0.627209998514125       6.107067945340541E-002  0.228962187822633     
 -0.238226052280988       0.125731736952230      -0.138744457440952     
  0.797183561290068      -0.264115194732048      -0.135300114908116     
  0.656932697926126      -0.130453923336636      -0.116626365877006     
 -6.476791103699618E-002  5.787977805795910E-002 -0.906877395288803     
 -0.165694775754448      -0.219107075878188      -0.702955791142132     
  0.307577418163277      -7.940101089676846E-002  0.663322768165778     
  8.596166652453216E-002  0.279700635623586       0.540280340042809     
  0.347996041126770       9.721149168111312E-002  6.802587563651484E-002
   1.01397297704646       0.163049926641582      -0.234446273993924     
 -0.401417587208322      -0.127485068420749       0.159754453317135     
  -1.16064416760892      -0.117658172287016      -8.515316119735807E-002
 -0.277877289703023      -0.136619529869138       0.129987943917540     
 -0.248932165689358      -1.345485840189124E-002  3.523028107030825E-002
  0.219137840060012      -0.117901140219777      -6.786515928839089E-002
  0.608492218981135       3.497674629386127E-002  4.023982690582949E-002
  6.198166223597989E-003  0.382273413084267      -6.878480463529527E-002
  1.425706561744739E-002 -0.273964479237498       0.102416225900916     
 -1.386612051132099E-002  0.381602379080205       0.245136311515134     
 -0.131226128104688      -0.263434476049422       0.141940353871373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7489399012276       -41.9196302158039       -32.3886583950762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.102205175953004E-002  -1.70224339462972       -6.82720745038638     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.487354734865203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74843456668618      -8.864952065023602E-003 -3.224676828193097E-002
  1.204265537856817E-014   7.79644243369528       4.388599022488231E-002
 -2.128529189059774E-013 -2.670211839139960E-014   7.77600394438380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66689994633563        1.99541451094674        5.73626870975955     
   1.80830715202061        1.96940906961597        1.90263588972241     
   5.87136691196153        5.78635567988164        5.98699839130483     
   2.04949783933896        5.82531319927100        2.05165979967648     
   2.00995519683859        5.79011015531783        6.02462208596992     
   5.89037004234286        5.87090692156570        2.04423518067413     
   1.84321470547439        1.97244481903495        5.69001052779753     
   5.72083108105809        1.90743633628613        1.80366496621870     
   3.88662126094595        7.77725631475155        3.93808669010564     
  2.993570603563422E-002  1.633713610593738E-004  6.587097253653811E-003
   7.74798517033486        7.75246061187252        3.93521646633769     
   3.88584582801667       2.439538106607578E-003 -5.377635890502565E-003
   3.85578768854625        3.89928330844059        3.89815911441264     
  2.458577383916928E-002   3.88435976574887       3.458795859585656E-002
   7.72090091710987        3.88289639687409        3.88841147731626     
   3.86612522204402        3.88138958563754       2.409235268528172E-002
   3.61560218074832       0.239600095201439        5.84873169679999     
   7.55746948871878       0.191088818537117        1.95230139915318     
  0.279230106037002        7.56262721709963        5.86534540385540     
   4.05439951905303        7.53924782750660        1.96848762149380     
   5.78310600961869        7.54047924061539        4.21261624851326     
   1.95598428807766        7.64430391893382       0.277584016795497     
   1.96988839950186       0.171781104011834        3.63082797311306     
   5.86228055760322       0.109231230058606        7.48710175478362     
  0.222297396527993        4.14218308805811        5.81972717261289     
   4.11626004097321        4.08506858361622        1.91742951545592     
   3.68356259349896        3.67732609624530        5.88546594138032     
   7.45264443955901        3.67324392223674        1.97228949502746     
   1.93888886008359        3.71862573610423        3.67372682319604     
   5.86759712763801        3.72679664770187        7.46854607686385     
   5.78343355343434        4.09706020916217        4.16683656736794     
   1.89241151419038        4.04513903556803       0.317069661664309     
   7.55015576885704        1.91359583964280        4.13385060303680     
   3.77264698356744        1.94343204904793       0.293240837360469     
  0.162707908227328        5.82653426430433        3.66965304281426     
   4.01626499171018        5.85162013821495        7.57502587628218     
   3.61902772176257        5.86125867913719        4.08963008890805     
   7.58968638898213        5.81653095419293       0.194428784204825     
  0.228340016093310        1.97231305710079        7.61693730304486     
   4.08501378537246        1.92178033996680        3.73717483816423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.374551729965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173916860080664      -0.448946883648246       0.152726316683554     
  0.176936924294410      -0.303776472137469      -1.320540351196361E-003
  0.235004540882593       0.261418791381633      -0.314574553118777     
 -0.119013999623180       0.311184467099930      -2.584139700801954E-003
  5.555683182064691E-002  0.401676893157727      -0.303709826378815     
  4.201017415100451E-002 -0.207023764024746       1.493739578482861E-002
  5.787431828121407E-002 -0.241587248667041       0.161108174939889     
  0.204493826080661       8.519727243655828E-002  0.341994623365891     
 -0.428723423839740       0.127773578297645       7.368472871843525E-002
  8.448358514068827E-002 -7.944984414374089E-002 -0.132057207015719     
  5.029752561540007E-002  0.129378686628228      -0.198782586969245     
  1.156410431082725E-002  1.630055983939154E-003 -0.200547344482183     
  0.506598295146496      -6.607208359708794E-004 -3.426523934949807E-002
 -0.930711484351437       0.204495119482947      -6.009909988180023E-002
  2.136617504501697E-002  1.350626175556588E-002 -0.192965192647491     
  0.317767898979092       0.133226643390826      -1.300610196149285E-003
  3.563767024024457E-002 -2.893437967257200E-002 -0.370331530659873     
 -0.352122138185540       0.147434005370556      -0.528945487241737     
  7.068651419408582E-002 -3.503542353622428E-002  0.640479306208582     
  0.486923804786721       2.682156610409495E-002  0.493203719304090     
  0.796304442267803       3.831996068559911E-002 -0.198001993899577     
  9.647271412849610E-002 -0.161141859813074       0.178992869760092     
 -0.797030228125845       0.229362324217075       3.419216169852966E-002
 -0.696874477683306       0.313471177198320       9.855340922181463E-002
  0.244796874030061      -0.142539123718567        1.03821206704560     
  0.177841511632242       0.188494283423563        1.16166574771845     
 -0.462556195333438      -6.833917832956032E-002 -0.908936934971395     
  2.712997512511296E-002 -0.119205467956936      -0.751793007761757     
 -0.583893715960965      -0.247103147170796      -0.100452632227566     
  -1.16762991426725      -0.128500941226711       0.333192567642624     
  0.254674965039290       4.350446360581857E-002 -0.120981931662986     
   1.56447781823959       0.147454193180787      -4.075848981983881E-002
  4.407368998883459E-002  0.124471605860557      -8.525967569012646E-002
 -0.220186593185486      -8.107078398943485E-002 -0.150167941380307     
  4.465459039546267E-002  7.691099560557581E-002 -1.855675248137476E-002
 -6.398576933208072E-002 -0.246247385701292       6.435794912911301E-002
 -5.025538241945631E-003 -0.650942651847804       0.234793861551401     
 -1.464234260222813E-002  0.437224397340963       0.153688554626155     
 -2.961422524584619E-002 -0.722613758704468      -0.166650568088294     
  8.680271575021377E-002  0.470964878357465      -0.294489481538912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   50.8115301454268        35.0924791056211        40.0891030085128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.518084723119466       -1.83457844052311        13.7268224810690     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.487354734865203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73856487223128      -8.864384774504830E-003 -3.464384768231453E-002
  1.282808934536848E-014   7.77926195289313       4.709665812520877E-002
 -2.187200033035351E-013 -3.687500023933870E-014   7.76180741060944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65968963753922        1.98609735679894        5.72513127186027     
   1.80742748286456        1.96611763950342        1.89932392417972     
   5.86377966638392        5.77745852018321        5.97438721135776     
   2.04587164592594        5.81393777073863        2.04609343308169     
   2.00491039052394        5.77540465572158        6.01839764704158     
   5.88335568936400        5.85936489163102        2.04131012535501     
   1.83989445791176        1.96857321464640        5.67776865667779     
   5.71661491934976        1.89743091875609        1.79977362966248     
   3.89031550669557        7.76623360432333        3.93527435102615     
  2.560940921225285E-002  1.271132850858549E-004  7.919355893183325E-003
   7.72850837692434        7.73416775880130        3.92766983979987     
   3.88147163150129       4.964472152172427E-004 -5.122994339719252E-003
   3.85095825375503        3.88770407373326        3.88792282066520     
  2.625906814071488E-002   3.87094082668818       3.535192255642439E-002
   7.71389335366512        3.87737390196937        3.88369536177938     
   3.85600578250035        3.88102487809059       3.431744416326279E-002
   3.60333842599776       0.232133345194561        5.81697137501832     
   7.53126820780455       0.189773493841408        1.93073061422361     
  0.270737647348931        7.55860161903002        5.87905352141582     
   4.04779003251009        7.51893327742780        1.97743231051632     
   5.78585894472627        7.53194039362866        4.21797273551240     
   1.97795210965836        7.62931131237349       0.272095453861209     
   1.94696905704563       0.156362502316676        3.60584306134325     
   5.84643469892116       0.104864238964155        7.47320119216487     
  0.230948905906923        4.13156147176989        5.80832776341888     
   4.10818642809109        4.06639782092249        1.92929236320312     
   3.67367065565870        3.65805344312049        5.86237706844431     
   7.43750026716654        3.67801788268735        1.94338502656610     
   1.91847628939751        3.70627843610497        3.67140792911095     
   5.83170646165597        3.72522350297783        7.45646676744237     
   5.78939228491049        4.08881700274907        4.15864552670501     
   1.88669533214156        4.03030564617120       0.312831329701853     
   7.52585707483065        1.89887204139898        4.12714388863084     
   3.76226727893547        1.94036940217680       0.298454400165921     
  0.166399150512598        5.80600726247080        3.66244647110648     
   4.03908365705828        5.82052054014288        7.57258248808888     
   3.61854789204234        5.86124033252800        4.08643319434816     
   7.58687311940802        5.80391541112241       0.202565110255908     
  0.229815019120321        1.97716446119072        7.61797066492186     
   4.07445665496780        1.91035033719327        3.72422905977317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.347395224871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.130071069172258      -0.374287855072009       0.217064085263618     
  0.175476141508739      -0.348036904976478       1.720595622609554E-002
  0.260875591900901       0.197166366109151      -0.295118016551468     
 -0.129653079725127       0.330046895694053       4.616979572326904E-002
  0.116211583920395       0.467702295735350      -0.334118495247127     
  3.141706577454565E-002 -0.260406815681086      -1.976543912874018E-002
  3.895931851632934E-002 -0.285912900345535       0.187512539596735     
  0.178483362585947       0.167882700869172       0.319991076022393     
 -0.777046620746585      -2.412449391177806E-002 -6.459004778665094E-002
  0.293880791616194      -2.650522653126872E-002 -9.727259909169160E-002
  0.274779518991508       5.036522647539107E-002 -0.112340272673194     
  0.186470806297373      -1.321744491500621E-002 -0.280614355297394     
  0.437965678117456       0.112238109473085       0.104848507205740     
  -1.33851161245799       0.474980834548067      -0.187539071138527     
 -0.118259974119414      -0.199989289812126      -0.526508173565368     
  0.332072774779490      -0.239709261547165      -0.308575850055092     
  6.669787777817941E-002 -2.498669091409426E-002  0.100652460320871     
 -0.298854533281297       0.107522066799561      -0.117757638994935     
  0.117103728943172      -0.107441895626575       0.113392166713848     
  0.520200243342079       4.295057722332189E-002  0.228745905483727     
  0.504523981642108       1.461248115670643E-002 -0.238956445371283     
 -0.551511888201222      -0.204412295202090       0.203664171301957     
 -0.379763963414423       0.272960530948487       0.102617795295775     
 -0.490718329202437       0.345894653499143       8.043827616053525E-002
  0.167959000317588      -0.161930843288922        1.07431213186183     
  0.159874345485066       0.233263010613449       0.891670107344089     
 -0.442729552329634       2.113015044334290E-003 -0.504130364865427     
  2.594970982776201E-002 -0.182000548907164      -0.208059480831010     
 -0.120561936120167      -0.235454278179577      -0.130251017472175     
 -0.598725818056938      -0.172946221244270       0.325354343132490     
 -8.919980859867757E-002  3.080537626633757E-002 -0.123662097972552     
   1.59894116357485       0.223214661201589       2.368675795805361E-003
  0.100360773644021       0.340677742439284      -0.152383386539518     
 -0.201354613512874      -0.161598806561152      -0.178887004747449     
  1.431047382902646E-002  0.247501164721355       2.346405173571553E-002
 -0.222467280354909       0.192763726412053       6.465807105565434E-002
 -1.344123017375909E-003 -0.977461578305635       0.243629795743577     
 -1.106300042327679E-002  0.450117219594704       9.738610655035788E-002
 -5.601994996954316E-002  -1.01636461584615      -0.259541748268215     
  9.455802051301908E-002  0.710808173976610      -0.305089377816748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   59.0771463565349        47.5130723517052        48.9363032865948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.00880161116414       -2.59844838901625        8.84260362952768     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.487354734865203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73008812210448      -8.664680833287093E-003 -3.639556387797137E-002
 -4.525954548768304E-014   7.76349808126710       5.000180624730206E-002
 -1.630200215498799E-013 -4.762560847077458E-014   7.74787078528150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65417110369145        1.97625751191475        5.71505496290195     
   1.80690416405322        1.96244104394301        1.89652539357292     
   5.85817104123896        5.77059302441919        5.96139474515277     
   2.04223108019485        5.80336064117106        2.04026153056689     
   1.99991241786855        5.76299843680801        6.01234931737003     
   5.87780404941781        5.84816996485069        2.03936746727810     
   1.83697676596207        1.96425094734438        5.66652823277030     
   5.71425640283330        1.88839837676750        1.79627401491488     
   3.89281922206862        7.75618987218973        3.93190886982951     
  2.216721941424079E-002  7.248552548648358E-004  8.892249598033992E-003
   7.71061190216446        7.71829827094691        3.91999344680468     
   3.87810055094342      -1.040995953450182E-003 -5.379054678917277E-003
   3.84758982951366        3.87756398768369        3.87822941316057     
  2.562552010984299E-002   3.85942773441658       3.552689240035808E-002
   7.70798994583801        3.87191473432386        3.87867568402294     
   3.84681700647364        3.88087239279277       4.415723406190433E-002
   3.59270498775646       0.225086244106990        5.78817719628096     
   7.50246082075366       0.192041111648488        1.90796649582345     
  0.262971870800339        7.55383716909499        5.89126546463583     
   4.05057211654830        7.50134566406421        1.98998760028370     
   5.79456257649478        7.52478425693020        4.21776032505914     
   1.99371182751334        7.61143756313846       0.268814212901148     
   1.91850556908330       0.146509882052234        3.58344106553390     
   5.82758888625592       0.107257975501454        7.46132721806436     
  0.242469931214715        4.11903084053268        5.80882760261981     
   4.10423985838134        4.05317033831102        1.95193917611779     
   3.65656706741217        3.63973150640201        5.83401870787850     
   7.42432377798683        3.68099755633407        1.91096755255459     
   1.89875825192686        3.68991731387267        3.66696520668264     
   5.78994518182562        3.72076866318551        7.44946239784226     
   5.79345579524827        4.08358367335963        4.15068858451412     
   1.90010503287447        4.02015498053999       0.306211370497175     
   7.50586595578405        1.88870110870595        4.11944060849685     
   3.75169042303035        1.93692234383144       0.300727870333906     
  0.171742751986187        5.78670602058038        3.65642467270047     
   4.05997547396978        5.79291627256784        7.56976039495908     
   3.61892572913785        5.84923997500655        4.08912777649667     
   7.58549363398003        5.79796537670503       0.212306216995979     
  0.230412571035907        1.97041010421900        7.61415781403817     
   4.06612122525471        1.90910243768340        3.70564302363925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.277162769547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.271128698403771E-002 -0.285398100479715       0.258643655079390     
  0.169387541038709      -0.368568845003250       1.082008798157811E-002
  0.278523069423722       0.134984087998484      -0.269881574018029     
 -0.126223451376938       0.331959213268471       0.104993448560073     
  0.170700862959001       0.508581301858400      -0.360392834350050     
  3.437424674561622E-002 -0.305117975333379      -4.475317498637759E-002
  6.926908558677409E-003 -0.316893071719046       0.207398988646050     
  0.123964860971516       0.254417867745580       0.291173548842986     
  -1.00100796418445      -0.202029352578354      -0.188697673447381     
  0.359020625946307      -9.652608536985959E-003 -5.680003931071093E-002
  0.514577478968121       1.027903754788071E-004 -7.780872603553340E-002
  0.307968008163142      -2.703327160160606E-002 -0.262677356867426     
  0.312726798234958       0.185882222097826       0.306652081169828     
  -1.36524871915204       0.652963058737467      -0.304902699621795     
 -0.264499836422795      -0.368832120790227      -0.681599028697205     
  0.395966595925679      -0.629876644508519      -0.471692092512252     
  7.957333219216889E-002 -7.382630874436987E-003  0.538250424748775     
 -0.221499410272701       4.710577513984308E-002  0.340714529130966     
  0.151046056170919      -0.174815161163472      -0.418992635591501     
  0.479824664141344       5.447903874926814E-002 -0.126831663056853     
  1.014684978161719E-002 -1.891059570030977E-002 -0.232197418788953     
  -1.06052405468951      -0.242570068927485       0.234182382828948     
  0.156128942500958       0.287513756183194       0.158411436456874     
 -0.180256725955744       0.343975049965952       3.568503528992858E-002
  4.549880430022035E-002 -0.182294855274338       0.804300992685527     
  0.133053912050083       0.268856957447488       0.270759394737138     
 -0.374772287800020       6.862149613300052E-002  3.647994620902478E-002
  2.265470591041475E-002 -0.230927516539992       0.463620738144068     
  0.354058705792067      -0.211335423787016      -0.170015239120588     
  0.158236571287156      -0.215331981285005       0.265992420933990     
 -0.360728249647146       2.000261183241353E-002 -9.925038880307833E-002
   1.01705094632105       0.248095676333314       3.275802256317228E-002
  0.132756275331390       0.487522978776882      -0.201248990450169     
 -0.191375395267420      -0.201450620340856      -0.186249212975486     
 -1.223449250934707E-002  0.426221823151616       5.791522598748641E-002
 -0.345010123197881       0.617096606779551       6.376756646228447E-002
  2.263971050391270E-004 -0.956334672773591       0.227795285577323     
 -1.248099363964621E-002  0.301965939070973       3.829892762689619E-002
 -7.272196834970607E-002 -0.975233374223101      -0.318336335440797     
  9.118436526687523E-002  0.688605348241242      -0.275494712807437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   67.1433499411225        58.9540592203517        58.3527639566740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35573730099601       -3.64606826869036        1.82478678141903     
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.487354734865203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72384526789067      -8.589259971638072E-003 -3.750640281936403E-002
 -4.584917476797780E-014   7.74961331900003       5.265766781191369E-002
 -1.610917539076182E-013 -5.732819013395923E-014   7.73503178731802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65084574245336        1.96566137678604        5.70685002990227     
   1.80663679559629        1.95875009061115        1.89404346766581     
   5.85488944039005        5.76599893613959        5.94855373967757     
   2.03888965456871        5.79455892057981        2.03443576012943     
   1.99525633801542        5.75314847642876        6.00681907271111     
   5.87389645872708        5.83776996288172        2.03838961879424     
   1.83457553098578        1.95956803038563        5.65670620222019     
   5.71403202515944        1.87965210452495        1.79426915416469     
   3.89404914428729      -2.590782838803932E-003   3.87643603883090     
  1.930304816761167E-002  1.755607372690243E-003  1.028898658399486E-002
   7.69576469240407        7.70453606603609        3.91340017320953     
   3.87637978636259      -1.895166985236846E-003 -6.663877464033941E-003
   3.84624212743249        3.86940227521403        3.87139368591639     
  2.242274741369369E-002   3.85025994608126       3.469279864341704E-002
   7.70320527561988        3.86608402952827        3.87377156287563     
   3.83934455286477        3.88037166820876       5.316931934188179E-002
   3.58586363615619       0.219197653280310        5.76851857147613     
   7.47159556765599       0.195418869115123        1.88999683782617     
  0.255766110060317        7.54790558263817        5.89991421731906     
   4.06337291848763        7.48760712968724        1.99954985464105     
   5.80512196984024        7.51774376147934        4.21454959606949     
   1.99816060793671        7.59232698150390       0.269817634276990     
   1.89193170206761       0.141759655246936        3.56440850023667     
   5.81066176215414       0.114570397149803        7.45067156656463     
  0.255963825270662        4.10631432588703        5.81904449054865     
   4.10384152588134        4.04722137043828        1.97887390249142     
   3.63481488611790        3.62179602655960        5.80888816786836     
   7.41357221246744        3.68172716419925        1.88481866262275     
   1.88360587981053        3.67131806816998        3.66101123140722     
   5.75058138267108        3.71422355555100        7.44747117721853     
   5.79266544201428        4.08325008098083        4.14265610666597     
   1.92740855344918        4.01621168698677       0.298679641226401     
   7.49074858275841        1.88545099924152        4.10938231496576     
   3.73999509246543        1.93241360678072       0.298372397645160     
  0.176498659166528        5.77369812223892        3.65235357913667     
   4.07680541298929        5.77265810556634        7.56789557614731     
   3.62330901264104        5.82631867445511        4.09772959494763     
   7.58631552611609        5.79654874164634       0.222777479269955     
  0.230694419067335        1.95246396478529        7.60756988581879     
   4.06037381628697        1.91760053429595        3.68174460538419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.136520078417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.754536138008301E-002 -0.187700346752961       0.270485285814641     
  0.156409570689116      -0.373525537981953      -1.823550105637632E-002
  0.285600845785125       7.907713247033800E-002 -0.226862248728851     
 -0.110430028483834       0.322397613340554       0.175468155985333     
  0.216432204116898       0.537191534046186      -0.377664480068376     
  5.114001807142425E-002 -0.342641616283749      -6.251378509844011E-002
 -3.622667603971888E-002 -0.343856615899000       0.225344717691892     
  4.179280439974328E-002  0.347088651371901       0.251205160818138     
  -1.09760171385305      -0.354398592745525      -0.295385299642100     
  0.325313500029926      -5.836266390913210E-002  1.070202234964355E-003
  0.742097568204513       3.117813078059479E-002 -7.988682003743801E-002
  0.271546884737233      -4.632225524532536E-002 -0.166044049304827     
  0.142276946515811       0.218044151239461       0.557811750562272     
  -1.10540819998925       0.680088493105383      -0.320174098583585     
 -0.386108110863520      -0.433554258795056      -0.660033801637706     
  0.551216445164554      -0.965705418078601      -0.507223789670599     
  7.149802201270919E-002  1.684709663208376E-002  0.791703448346620     
 -0.116876289038593      -2.454774941875965E-002  0.720400980444111     
  0.183063963403101      -0.230226040702354      -0.864294058909959     
  0.370957468962419       5.914962990097729E-002 -0.389784450346479     
 -0.540225780207364      -4.347556781501064E-002 -0.187990111981389     
  -1.24782425628333      -0.262176468358394       0.255142341524555     
  0.658165191549136       0.278131991658941       0.198863686849390     
  0.103557039488931       0.320791792722556      -2.739984570646504E-002
 -9.924864505401497E-002 -0.200518084441957       0.290727871882390     
  0.111084814124107       0.299889670313016      -0.515428643316715     
 -0.266199912107657       0.126627851522508       0.522908654286966     
  2.383991944322501E-002 -0.261257377362298        1.05987587485994     
  0.715564999273633      -0.162770724875732      -0.201404381309962     
  0.945189648972836      -0.261843880470570       0.151175086003473     
 -0.469411478131071       1.655607511483276E-004 -4.261950732368431E-002
 -1.165780664574766E-002  0.232428192019339       7.666372334572551E-002
  0.141823730644054       0.513002163323605      -0.216136612030533     
 -0.179312682996248      -0.182074030908831      -0.161972775294798     
 -2.518742449006533E-002  0.507871532112026       8.998422228942668E-002
 -0.420919922585231       0.926598224539175       4.555238166935340E-002
 -1.491036598070975E-002 -0.606953229136888       0.191942132852498     
 -2.475408062898174E-002  3.795791877294256E-002 -1.641200006257967E-002
 -7.431211969844841E-002 -0.578583262626506      -0.345121979100547     
  8.407694698426119E-002  0.384164076038984      -0.196104735552994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   75.9773371713822        69.7009090142102        68.4414994385326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.29790770603832       -4.88891093837050       -5.44561724689895     
**************************************************
     Configuration num.     22
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.487354734865203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72009611932548      -7.817018709026544E-003 -3.959466909121180E-002
 -4.789736740643817E-014   7.73722773894043       5.550176443071292E-002
 -1.592005976848353E-013 -5.766173453576363E-014   7.72371870121343     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65002223387285        1.95535660267223        5.69962522410096     
   1.80708670725813        1.95514925324405        1.89214851694965     
   5.85401808087680        5.76335067109994        5.93531688955414     
   2.03525532019175        5.78746351939975        2.02902160486737     
   1.99130529020064        5.74506219920185        6.00230458619715     
   5.87185117406303        5.82862854531256        2.03729632990707     
   1.83292877831097        1.95365488220560        5.64850116564527     
   5.71586350736944        1.87230200482527        1.79235702160861     
   3.89406357745261       2.053862507026548E-003   3.87089948238456     
  1.719090973114711E-002  2.813903281095401E-003  1.219271954973894E-002
   7.68500335912843        7.69373050688427        3.90621141070724     
   3.87626048021244      -1.607348652548271E-003 -9.376156957070121E-003
   3.84695414501126        3.86298205318087        3.86630529773023     
  1.704131506474608E-002   3.84282750564349       3.270303998138686E-002
   7.69999365086527        3.86076288126428        3.86712180149223     
   3.83411142903234        3.87887426223001       6.097406262798177E-002
   3.58225891287741       0.214638266286319        5.76030666060432     
   7.44319932258084       0.199386617737821        1.88033039086792     
  0.250980414060907        7.54112951974947        5.89929642849179     
   4.08402775437956        7.47758157956210        2.00231383025459     
   5.81133972634119        7.51082759620199        4.20833490879951     
   1.98828964623741        7.56935422072379       0.277293822046047     
   1.87594146455651       0.140783906749074        3.54998727564197     
   5.79653006016104       0.126464146082604        7.43909542836152     
  0.270578627608562        4.09377689484668        5.83280866144519     
   4.10669283087322        4.04775847412419        2.00106309058150     
   3.61025397056287        3.60568003354657        5.79079470413187     
   7.40641492994931        3.67889697532211        1.87113958209582     
   1.87685503770191        3.65078129792684        3.65296948303708     
   5.72265248964212        3.70475754330729        7.44892314743459     
   5.78680860826052        4.08723590352050        4.13549559288892     
   1.95775258730069        4.01607705953537       0.290314929814443     
   7.47976229946522        1.88906650095770        4.09592502614655     
   3.72749029237939        1.92594913037085       0.292983772934357     
  0.181660590028128        5.76838302894964        3.64896343423831     
   4.08831204281471        5.76430199408156        7.56612417327493     
   3.62943504511206        5.79701062019398        4.11074473347197     
   7.58790796034670        5.79872802944797       0.231535107762096     
  0.229808041210319        1.92795168176448        7.59817569287398     
   4.05800507296220        1.93084349169609        3.65431685873655     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.973031694328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.634491769047254E-003 -9.580749303219417E-002  0.259147973194509     
  0.143140339755664      -0.380433955109066      -6.767432101908449E-002
  0.264380618665030       4.316941625356403E-002 -0.159858932173201     
 -7.108576869567228E-002  0.300304604626495       0.244515819803428     
  0.266365291205023       0.565561359046953      -0.382008476751641     
  7.143340099716285E-002 -0.368181130511536      -7.618625505692680E-002
 -8.092755747395866E-002 -0.371065167556149       0.235306115646996     
 -5.910094062904490E-002  0.432348793780766       0.199244901500111     
  -1.13795217088822      -0.483945121493776      -0.365062016542993     
  0.199091486856190      -0.166341475890401       2.602985529514513E-002
  0.932631400564649       0.125353255885978      -0.101877154370583     
  1.729705719362221E-002 -7.665179876139253E-002 -1.832723127576873E-002
 -3.770312057312233E-002  0.196177724266441       0.826367077737419     
 -0.784618861596085       0.580073418502310      -0.143866134844366     
 -0.446747307963031      -0.372973711348230      -0.541239373044079     
  0.821978288165931       -1.15721461874204      -0.544007718182535     
  5.691710905264253E-002  4.313958445163603E-002  0.771080431303856     
  7.655216564009558E-003 -9.869626018308471E-002  0.861344753244962     
  0.193433555723355      -0.270297250618726       -1.02331216195389     
  0.215894529292222       6.247665260685881E-002 -0.455578144331730     
 -0.911929377467054      -5.628021704710994E-002 -0.122559935246285     
  -1.02547010951547      -0.232726070940152       0.238966712356829     
  0.952432040344887       0.259950202814260       0.223077319035758     
  0.334056615128461       0.282941360417808      -8.557184021342416E-002
 -0.240579926218237      -0.211158339631522      -0.295530676855397     
  9.625670446917900E-002  0.328730092376889       -1.20433709127608     
 -0.117252408210353       0.173205371894570       0.852226298853899     
  4.996013331407020E-002 -0.259146898797273        1.36763161831990     
  0.855754987643365      -8.345301262285684E-002 -0.203413718588253     
   1.56037433189351      -0.284485173835497       1.192101999383430E-002
 -0.384865194736580      -3.307696670044426E-002  2.228937004086248E-002
  -1.12798603238891       0.215506954132104       0.159308954044603     
  0.132462407140400       0.435985386399096      -0.196796038396053     
 -0.170967176879210      -7.457087554945815E-002 -0.113496683951544     
 -3.911150702398417E-002  0.436319961811077       0.130998369201981     
 -0.439394721139572       0.968884165885509       1.444548728994376E-002
 -4.270860385567880E-002 -4.775985490348224E-002  0.141614899559921     
 -5.565362670590059E-002 -0.307105883098666      -6.312167049186508E-002
 -6.137116117406546E-002  4.672903731788359E-002 -0.341228726944698     
  7.786974183495808E-002 -6.983502991757418E-002 -8.237491525334928E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   83.7271650735981        79.3621113383337        76.9900224400099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.625755919318450       -6.24124196664362       -10.4220987272825     
**************************************************
     Configuration num.     23
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.398741557864543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77734839584271       4.749721873904144E-002 -0.148041444496694     
 -1.300989854910746E-013   7.68979853039614      -2.072442485488971E-002
 -1.238971072053818E-013 -8.513989859661092E-014   7.81905427057163     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69839543119187        1.92551720335888        5.74476483173916     
   1.81783634066880        1.93596092030653        1.88233479696593     
   5.92647243718759        5.72925821726457        5.85118679327099     
   2.00573984553504        5.76800120158549        1.94923596944921     
   1.96078052599217        5.78364055806125        5.91290690168193     
   5.84572984348315        5.78594720538280        1.98614271928450     
   1.92649107999738        1.94117292727828        5.81892530751994     
   5.74094378809869        1.95467970460476        1.73771506208866     
   3.85969608123567        7.68614856115456        3.85968606554490     
  2.686255099183694E-003  9.318733659721410E-003  6.411630498487630E-002
   7.75282876036635        7.70631946602240        3.80148942022701     
   3.89087923833974        7.71003304299698      -5.420813022677254E-002
   3.88377409758438        3.83976850123423        3.84524771775954     
   7.74101276652906        3.86938498197485      -0.100417448068264     
   7.74344979422539        3.86571276339039        3.75322624410131     
   3.86081454772631        3.84827165031751      -5.451668966760778E-002
   3.69674503504860       0.138833232542771        5.84570441598318     
   7.57955125023902       0.312965395003845        1.83591453435552     
  0.164275724085153        7.47000230138429        5.92502532024800     
   4.07986969769375        7.46875700691666        1.90242380382484     
   5.86666442742179        7.36575534499533        4.00204498766663     
   1.92353705452838        7.41013120152087       0.157681634374860     
   1.88459516748848       0.270812054087124        3.74156109664993     
   5.79614705438734       0.320035155709120        7.62736409996917     
  8.596648709361068E-002   4.09070589934055        5.89905900791856     
   4.03378580375686        4.00336616910253        1.90095372201022     
   3.76014352615963        3.63895392662733        5.73937198405083     
   7.52993081892385        3.64392390513719        1.87372079362560     
   1.92702050109923        3.54208909736387        3.69675357795590     
   5.81008331630907        3.54538623619449        7.60712803662790     
   5.82428534178029        4.13688933294616        4.00861205418543     
   1.96038325874353        4.10746656998140       8.370154874204799E-002
   7.50719831815301        1.94382625611937        4.11057234810157     
   3.62094228491059        1.95444428493268       0.204461729225067     
  0.198004717682816        5.79249439678341        3.62372185821091     
   4.10264336121895        5.79506649265238        7.59443171212376     
   3.53839111910612        5.72623732112197        4.01472530238067     
   7.48500220963353        5.84361283862054       9.106313799722932E-002
  0.284925842407815        1.91096427297634        7.61923907155946     
   4.14224550525306        1.91119249224758        3.61795707405715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.237752022233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.303007213053228      -6.529148605969295E-002 -0.210755361289617     
  0.216514618169721      -0.216825675642880       9.090207768643405E-002
 -0.298224078659377       0.336672342812972       0.248538345714767     
  5.019669715345979E-002 -7.336848033547648E-002  0.217169046778494     
  8.453218323264264E-002 -0.159732073210283       1.655805405006508E-002
  0.106808983265866      -6.430337361706746E-002 -0.296336206110980     
 -0.349941075885268      -3.298183596430017E-002 -0.306445564532277     
 -0.130467386364617      -0.169475367307502       0.474219177010538     
  0.263778237170787      -0.313652958850582      -0.229435250781672     
 -0.683372655872593      -0.202028374066452      -0.302800674623467     
  0.156008588621954       0.954949314823391      -0.150310350197995     
 -0.575278032700046      -0.196220492880035       0.427692720324684     
 -0.264405713517400      -0.282991284537935      -0.630008197197626     
  0.457464706048297       0.461935923106754      -0.236029367383919     
  0.402668427278999       0.138072407311295        1.35756881535195     
  0.631312087446024       0.509503974116261      -0.216097313757489     
 -6.835606524295111E-002  0.363022488941056      -0.298873570021020     
  7.722804161767977E-002  4.827611250427406E-003  0.751221400686666     
 -3.777121330716282E-002 -0.190944904880921      -0.675382034519698     
 -0.262344955220386       0.127517424509459       8.959848099310304E-002
  -1.30200155408290       0.216220424863819       0.127468265298599     
  0.352998359989863       0.192008839008460       4.990452340764416E-003
  0.849211041420600       6.973186044771580E-003  6.018563902654851E-003
  0.603982685056057      -1.224470738102319E-002 -0.307658254270574     
  0.337547388690180       1.041448916311811E-002 -0.140882699520295     
  6.930499161604026E-002  0.358050359949005      -0.372598753313484     
 -0.156161034263309      -0.109268155450108        1.51358350502385     
  0.226022954634497      -6.128939636686217E-002 -0.992721750306507     
 -0.160188305265022       0.149954712577447       0.198896423126390     
  4.191290504607891E-002  0.245870449529465      -0.188634625605618     
 -0.304265616568378      -5.202586514401499E-002 -0.179785448777973     
  -1.05307055597817       4.224975284616915E-002  0.152966311924833     
  2.758822259453424E-002  0.247439112237301      -0.187399149732614     
 -0.182574049868637      -0.605396329427190      -0.280149417360696     
  0.283714619803236       -1.22591958816720       7.177134978090477E-002
  0.262786584112276      -0.439188617432647      -0.246795898870777     
  7.799856524164789E-002  0.764893512516237       1.050915337720373E-002
 -0.100219627282139      -0.789173607346931       0.254843867024437     
 -6.183624959680862E-002  0.264684486674048       0.133971307767561     
  0.102066589413903      -0.137361713648263       0.302678818122159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.5585365463854        65.6094724254896        39.2592668007778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.47554223120542        3.46811598362985        3.85934870427239     
**************************************************
     Configuration num.     24
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.398741557864543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77157431173114       4.908149590818137E-002 -0.151412277044155     
 -1.358362465515925E-013   7.68433335852926      -1.950887838688001E-002
 -1.210144763653263E-013 -7.870491668147574E-014   7.81336353956899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69785834567864        1.91736506852535        5.73521226655207     
   1.81718972764343        1.93059837372993        1.88159531998469     
   5.92228655952387        5.72619434638871        5.84624436603779     
   2.00340324510771        5.76377083448305        1.94288903903416     
   1.96152330664439        5.77733915226613        5.90684448160953     
   5.83978352836792        5.78835899557899        1.98522917938831     
   1.91943181339682        1.93904618803479        5.81070356218577     
   5.73756608536794        1.94536218963821        1.73201558955144     
   3.86112814777492        7.68459329459386        3.86182087632586     
  2.837546038456009E-003  9.587108753897299E-003  6.938061481528408E-002
   7.74881532877368        7.69625932807456        3.79855547441920     
   3.88514655663429       2.649323225261361E-002 -3.411670900488691E-002
   3.87572011713284        3.83724925957087        3.83980450507309     
   7.73371370029913        3.86534742403704      -0.108279692459586     
   7.73824137655583        3.86668555938183        3.75342355606240     
   3.86040559219654        3.85340087814547      -4.660627846422308E-002
   3.69100073480061       0.124234659280709        5.83841292152395     
   7.56205317649385       0.312902033692472        1.83508445022261     
  0.168993576118300        7.47630362945215        5.91241036661532     
   4.06644453378841        7.45379195949770        1.90701395566123     
   5.85768107941867        7.37555587957193        4.01370039104469     
   1.94498626262293        7.42349894864915       0.150463700431131     
   1.87531825308178       0.259651933265062        3.74917283327073     
   5.79710368502436       0.322222706631755        7.61280787091253     
  7.963418900574924E-002   4.08873276612268        5.91250732157589     
   4.02455167150074        3.99440746291899        1.90296285584343     
   3.77296324022478        3.63709718819553        5.72539168281671     
   7.54096280181754        3.65187881551186        1.85176142195848     
   1.91413289180091        3.53263173248730        3.69731086419857     
   5.78481323633527        3.55492813454326        7.60835673745788     
   5.83679289483408        4.13636717053276        4.00467338128715     
   1.97640736265405        4.09872267661275       7.210061419358144E-002
   7.51148447097970        1.94538753065474        4.10200910659828     
   3.61481050472052        1.93510623370202       0.205614445010750     
  0.191230488708629        5.75675656456746        3.62257165627199     
   4.10094820774603        5.79960974698561        7.59168063565145     
   3.52363147954550        5.73324790273559        4.00305221524318     
   7.48265479410989        5.85003756477351       7.578701700189915E-002
  0.293997800826042        1.91049470355058        7.61402953117038     
   4.14919080277269        1.92253779206078        3.60784884801352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.178648182784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312030247969546       7.630064367230855E-003 -0.206023505668656     
  0.204770885060302      -0.215259451036461       0.118063193937704     
 -0.344451505269384       0.352641314872539       0.259227935764721     
  1.735803451391450E-002 -6.241322304778336E-002  0.206966656212554     
  6.869258665665059E-002 -0.115367801831612       2.401682435571702E-002
  0.129763819546618      -0.118170140628169      -0.309917110430385     
 -0.271801825890175      -4.335472472951100E-002 -0.281490524671592     
 -9.322091417227059E-002 -4.277065311160041E-002  0.483537368564400     
  0.106978096340126      -0.243483681992384      -0.316405065757346     
 -0.468901757470615      -8.440004133628240E-002 -0.540475572063472     
  3.937386572814242E-002  0.808019376188592      -0.192760106708746     
 -0.319980769233835      -0.376774385699578       0.395259116508732     
 -0.115835773690683      -6.019030945366044E-002 -0.624322037674111     
  0.435712303578241       0.554905458626486      -9.702937430153766E-002
  0.419752331514263      -0.130853597416104        1.04922050467987     
  0.635517644899812       0.173262745738834      -0.361925148701132     
 -5.464358021137988E-002  0.454361955537829      -0.199984379627214     
  0.152618678948161      -7.790198322910426E-002  0.705506090145350     
 -1.657202524981462E-002 -0.247447974129724      -0.400058941827752     
 -0.205288628924851       0.192159981812155       8.402382469202717E-003
  -1.22947470002627       0.156613789076961       5.709857737065129E-002
 -0.157519814700585       6.615448401693015E-002  8.564386917802573E-002
   1.04613059521820       6.148803475501857E-002 -9.481542285743641E-002
  0.551798500305639      -2.013043711105210E-002 -0.263970957156062     
  0.361821213038043      -5.203095068922517E-003 -0.535148596073496     
  7.853914400475359E-002  0.411991803552199      -0.482906349286325     
 -0.219838904691336      -0.116087953555581        1.75896397234305     
  0.155385629745978      -0.127956688084565      -0.491672438207596     
  0.151950907446811       0.172692545314175       0.234278999708302     
  0.593108355325619       0.162031526433036      -0.224830702561086     
 -0.776814879374850      -3.892875473756707E-002 -0.209419278218212     
  -1.54442471453575       9.890976244854967E-002  0.177311277747671     
 -2.452017594388318E-002  0.102195354140676      -0.169623046551455     
 -0.131873649690087       1.472077748035256E-002 -0.292766534796879     
  0.294801838150123      -0.497899006409789       9.834676894452456E-002
  0.283123040902779      -0.619061463958542      -0.239220676795038     
  0.141195605600751       0.552554873753990       2.423332970001703E-002
 -8.479603520864075E-002 -0.983191947624000       0.326813087157036     
 -0.153685026785642       0.275192025381442       0.172036072025732     
  2.845359918036839E-002 -0.397507749380665       0.345617725081867     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.2326426680501        69.2474015906843        44.8049965952907     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.35109662780401        1.80340571465988        2.74168880539162     
**************************************************
     Configuration num.     25
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.398741557864543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87486839068424      -6.420364280392675E-003 -6.229386135958193E-002
 -3.271567238580092E-013   7.83934399716896       5.613889800537940E-003
 -2.487839146033463E-013 -1.395222302981737E-013   7.92401164079873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78912472280228        1.96779839927840        5.77622209965773     
   1.79443538633206        1.95732810728368        1.95800060513445     
   5.98136512096427        5.87950776750996        5.99942789157905     
   2.07429457140741        5.84982423105847        2.09067347761517     
   1.98488558823908        5.86689585475209        6.03364641773897     
   5.98870824472875        5.81229662227598        1.96669892793427     
   1.86369706326166        1.92759828475007        5.84593848431058     
   5.74218366935557        1.97003509460485        1.82358108718898     
   3.91469880627382        7.79113034518632        3.94582900113669     
   7.87054946607992       3.422265111104654E-002 -4.184769859853393E-002
   7.85349654644829        7.80616531318930        3.88065109432577     
   3.88408751192521       3.752690076662046E-003   7.89150264543848     
   3.89835884633488        3.88597391942555        3.94044910050238     
   7.84734281035805        3.93819862394591      -5.090843232362467E-002
   7.80403677420217        3.90652325988772        3.91866030283532     
   3.91368781700074        3.92500405986537      -2.742719745172987E-002
   3.67406682853815       0.153468312860017        5.86413952857956     
   7.64990357635651       0.276237440626124        1.92167315840327     
  0.248852485509266        7.62692477201804        5.96884763434463     
   4.12362581056406        7.67824774787523        1.96677741026272     
   5.90504751524835        7.60421952344997        4.17228742880336     
   1.93383616895311        7.57197289845667       0.269738698554487     
   1.92541549912619       0.201717560868606        3.71567783929518     
   5.86413650232094       0.287647166981289        7.63622623550232     
  6.852505860682249E-002   4.14916628522666        5.98501056722453     
   4.06067188967961        4.13596106395243        1.98942690247652     
   3.66729250835034        3.74310293423199        5.87126187192879     
   7.61628097828584        3.69066876491065        1.91091962111067     
   1.89503172648891        3.66413404382603        3.82883728622319     
   5.90643752667910        3.74773649984986        7.71716160323909     
   5.84867706828941        4.15700915982586        4.13705598693802     
   2.00006138391805        4.24148748847275       0.142886828235605     
   7.65786743717921        1.94541872068246        4.20515515051384     
   3.72022248101008        2.01267672208258       0.142995870271529     
  0.133952641806381        5.87720923155482        3.71673476653115     
   4.13463311858167        5.89083910382700        7.75660224301585     
   3.72295097651565        5.84197926048432        4.09141035500184     
   7.59505859931648        5.87521632009091       0.138959797522822     
  0.237446639468906        2.02217555347885        7.74980586263898     
   4.16772062391103        1.92590388725901        3.72132135294343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.330932061090     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.667671721848937E-002 -7.055065803790143E-003  0.352989958646590     
  0.289086751315519       7.538443988841842E-002 -0.238290860796618     
 -0.109926278654079       0.135431137613192      -2.794204272248357E-003
 -5.980097052815292E-002  6.029161600735932E-002 -0.196603626124888     
  0.189896934029275      -0.111221635521199      -3.324478276798357E-002
 -0.479052894404530       0.297098231787792       0.276397954067479     
  6.836501635763404E-003  0.100429413231355      -5.274969532205313E-002
  0.205923284686563      -0.168891832686579      -0.120199744201226     
  0.212236086583644       0.362541309515538      -0.562577783161508     
 -0.503374399190882      -0.301727113201633      -0.294210084415425     
 -0.332480482832343       0.505130336557848       0.618979861826187     
  0.379148129700892       0.170133633680404       3.797942072254033E-002
 -3.976994176779728E-002  0.160391224607702      -3.572574546154839E-002
  0.480840366722923      -0.100212722965234       5.723097084214022E-002
  0.156580243519949      -3.481543389976800E-002  4.912517395305618E-002
  0.155042627896343       0.456382611661345      -0.152413427718991     
 -0.101091458042813       8.166130693727378E-002  0.928686480893029     
 -0.218171748682711      -7.287296844386389E-002  0.102272900032089     
 -0.149178992737133       2.241016839269109E-002 -0.224289059267997     
  0.201671520789887      -0.186899067019126      -0.289187846869295     
 -0.349110251401676       2.031611676658805E-002 -4.970914146679218E-002
  6.675813252046245E-002  0.271785876126388      -0.162917502666550     
  0.446958561077144      -6.045155703296227E-002  1.059017193088361E-003
  0.232196632771545      -0.146372252365300       8.993854115761619E-002
  0.310719464142310       0.169166385690153      -0.609642392009271     
  0.149606523829692      -0.149221553197621      -0.697053079588080     
  0.171862360037851      -0.146548422586790        1.00747967505359     
  0.141751012295823      -3.173742410673479E-002  0.586833520709742     
  0.279521917958162       1.564156382822286E-002 -0.283807066448546     
 -0.444756113294805      -0.282104754021192      -0.155559624648816     
  4.194237308946496E-002 -0.163238872404789      -8.785532546904190E-002
  -1.01101116397811      -0.180410057910623       0.155389668536510     
  7.257940991517606E-002 -5.919214770945043E-002 -0.273280834002229     
 -0.394662156695975      -0.891531378102540       0.197560130738465     
  0.205438734191477      -0.230862385889119      -8.059907348934291E-002
  0.193993670686369       0.176849950658937      -0.306994232907336     
 -0.436253723168945       0.153118776450362       0.232671191118949     
  8.372111814547284E-002  0.730170953167205       1.159765664580878E-002
  0.199739881695124      -0.745573882483609      -4.188058779475264E-002
 -0.151090486574328       0.101626128521086       0.242925353194118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.5512746210797       -25.7414917746081       -45.4079050615529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.18130927872838       -3.23176732499604       -1.20595136871029     
**************************************************
     Configuration num.     26
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.398741557864543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86514364944031       3.200390585043614E-002 -0.112269841974683     
 -1.305549882793727E-012   7.84426430456923      -5.448796167708633E-003
 -3.071281868769603E-013  3.741671565215947E-014   7.77436398407172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79512981119551        1.97624463592572        5.67571763818166     
   1.82880749799236        1.96662367407865        1.78024777289000     
   5.95428270980783        5.96362529968132        5.79513822599274     
   2.02906168230482        5.92224623601668        2.00175041901090     
   2.04419986457666        5.88795366400903        5.87765471645831     
   5.91523629888572        5.96192418254150        2.03894266826634     
   1.85182273317930        2.02500049826459        5.73671537990929     
   5.81141284193670        1.97919599594709        1.78839060520492     
   3.91994720933444       6.225480155121240E-002   3.88201208408340     
   7.80634359146922        7.87217128893199        7.64588261066709     
  1.358685105933284E-002  5.801741419818632E-002   3.92874624060523     
   3.91140145679660       3.715692369593100E-002 -2.607421918057547E-002
   3.87762857335828        3.97814072236106        3.87145374374573     
   7.84227485841236        3.99457666070406      -0.104280123970233     
   7.84450598523850        3.96555978232687        3.78858113170280     
   3.91941227211717        3.94586140623220      -4.663626696304746E-002
   3.63968355430291       0.285260887523598        5.77438896946180     
   7.56539014713622       0.235039472507775        1.84486899092229     
  0.220096339366132        7.60127384538364        5.86241473599465     
   4.10466095919728        7.66859016288667        1.90019769208225     
   5.89533326508382        7.72503226236777        4.06483302505728     
   1.93347565198825        7.60836082208421       0.184253826198961     
   1.96247515860750       0.199989989206783        3.62524155728351     
   5.83269571619060       0.264032688358860        7.41427281538306     
  0.181142727646197        4.24963714681430        5.85122873280329     
   4.17575464449109        4.13687277066256        1.94588412696996     
   3.73722610138857        3.62323196063238        5.80209955173754     
   7.66337130287821        3.70897452516763        1.76606694852650     
   1.92648086607123        3.67540272313820        3.64728118711214     
   5.86016298554168        3.73912158833232        7.54965652198699     
   5.88086268060111        4.22071447933745        4.02072110676052     
   1.98183354610065        4.14148054445694       0.200422028233340     
   7.64743011056431        2.06473605483254        4.11975371144408     
   3.81509237267783        2.02478049479017       0.247937757084371     
  0.173770273305276        5.89056449428411        3.62020428643349     
   4.11880187509764        5.90722614986771        7.50873880388499     
   3.75914484565503        5.89400644243148        4.14241074301862     
   7.55800194069917        5.93630244890608       0.177796359923771     
  0.111450604529502        1.95550464678426        7.45928248941154     
   4.23730480162223        2.01255190957558        3.67625315484824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.367263725995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142952487091936       0.438076755887253       0.313448146602650     
  8.579976072605647E-002 -3.588364802977922E-002  0.186198376917456     
  8.626510245950693E-002 -0.245957678562403       0.253566982764859     
  2.900989024008647E-002 -7.187353527326239E-002 -8.799254962031478E-002
 -0.140519765573597       0.242003453519705       0.277829035793639     
  0.105862278373621      -0.222627107868435      -0.177136415467589     
  9.180530800472715E-002 -0.184163965076353      -3.006381392778625E-002
  2.443031171468252E-002  0.281740147844339       3.427558819491752E-003
  4.332779988609033E-002 -7.088028596405792E-003 -0.667523097894774     
  0.173016782870666       0.108627734444302       0.598385652290314     
 -0.507027672074991      -0.486731478633403      -0.274345543863961     
 -0.231307399201938      -2.058280067322812E-002 -0.570963919381563     
  0.918649721772876       -1.08226730628773      -0.380161330486490     
 -0.490052066193668      -0.172484733826607      -0.494734462958773     
 -0.297019491327763       0.585421394730937      -0.352335099196560     
  0.466747584041630       0.406512687424437       0.597350473663821     
 -3.165008702384264E-002 -4.027371496427469E-002  0.774006959277049     
  0.196931534957298       0.374433747157058       0.119125258361813     
  4.951411242685723E-002 -0.140606484065545      -0.575565687735392     
  0.121273520417175      -0.136677754335484       0.283326461370809     
  8.579464305527842E-002 -0.112969067856989      -4.561526912053281E-002
 -0.152288325091710       0.263986097461088       8.958636811861069E-002
 -0.114668806152799       0.276381792210878      -6.481731462354370E-002
  0.441858731392690      -0.253627969917720       0.251994742561220     
  0.104870811340679      -1.495120673253066E-002 -0.437295226598051     
 -0.290468808724599       0.378428807612361      -0.538022147073991     
 -0.236764473387957       0.347569744927480       0.116152388836474     
  2.671357441594675E-002 -0.298387194237320        1.69691807068563     
  0.308784637520174       0.135949575135107       9.586867688526771E-002
  0.518631935074500       3.939059091416320E-002 -0.375579041634408     
 -6.605206988025970E-002 -6.013042974677013E-002  8.403754054700180E-002
 -0.648378123440682      -1.415048763042511E-003 -7.111605541900368E-002
  0.261892805486481      -0.864625966681151      -0.442524088846697     
 -0.593260508683561      -0.788696965080076      -8.537947144411416E-003
  7.804237852073051E-002  0.412983646133097       0.143677182318805     
 -0.100345107212057       0.182877149565462      -0.114400182183635     
 -0.213060913051582       0.737404892311891      -0.219568346733671     
  0.222635989266158      -0.169936618254103      -0.230608654390883     
  0.312428744223712       0.369080108648701       0.369251199807635     
 -0.496061717090965      -0.162211478586754      -9.237881493915158E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8388548311599       -10.9360724750759        14.8603282530477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58044938443604       -3.95644354588639       0.640477028922867     
**************************************************
     Configuration num.     27
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.398741557864543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87153422842414       2.578259025662267E-002 -0.111084041201346     
 -1.307611232989754E-012   7.85000724663278      -4.878240962522583E-003
 -3.099089951011235E-013  3.251216035313276E-014   7.78025619379909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80380318533302        1.97668174725074        5.68079701882504     
   1.82528660690643        1.96890014899455        1.78289569226436     
   5.96147151136501        5.96215760907091        5.80778456081521     
   2.03038378446933        5.92048415731883        2.00580172435761     
   2.04380331105733        5.88479645253868        5.87673463084765     
   5.92335116862274        5.96122099510036        2.04298663260553     
   1.85142259639262        2.03209779796374        5.74244847158481     
   5.81656448345419        1.97734134884779        1.79031271566675     
   3.92898668549259       5.728597400785458E-002   3.88810066807937     
   7.81742327608483       3.133718163047792E-002   7.66209936208131     
  1.206212012144055E-002  5.430741046276799E-002   3.93080005250943     
   3.91497661575740       4.158797590836462E-002 -2.688907107677864E-002
   3.87637898490571        3.97031443030833        3.88133354853344     
   7.84890994716372        3.99309975191387      -0.101353133663194     
   7.85658377882525        3.96172410099230        3.79096550610227     
   3.91829524463857        3.94849388180768      -5.040856959326986E-002
   3.65083745099752       0.282578653632461        5.78922085076418     
   7.54892107553048       0.239892001633760        1.86715762117186     
  0.221546152450157        7.59527956508796        5.85377675705273     
   4.11682431190627        7.67428320692407        1.89135617804624     
   5.88767667843030        7.73442593892879        4.07369322249035     
   1.93304892725684        7.60558142333454       0.183873977798220     
   1.97060776784051       0.194122134823417        3.61923287046898     
   5.83361793409567       0.248696254796692        7.42155781697699     
  0.166156454664512        4.25579210176402        5.85938269417082     
   4.17900616919786        4.13857056577309        1.92299593724213     
   3.73121121601017        3.63344012575400        5.81680929266263     
   7.67461411957174        3.68951446335477        1.79484377583672     
   1.91668994370130        3.67732068109470        3.63558472593044     
   5.88767751477051        3.75969948676673        7.56777846749790     
   5.88688995312602        4.22640095993277        4.04581318395830     
   2.00866321467104        4.14061461137644       0.195131123983482     
   7.64453836229245        2.04749167406241        4.14056988211187     
   3.83014438693699        2.01588618834840       0.240009459689328     
  0.178438160416548        5.90098025223483        3.61196725987152     
   4.11421504828813        5.92667131357463        7.50710254372286     
   3.75868479665587        5.90287599416800        4.13163336079229     
   7.55004860615363        5.95424263184860       0.191660900573814     
  0.114722221269755        1.95909692166322        7.44436158370713     
   4.26029307731510        2.00856238488190        3.67006057021148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.354562877626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.178931912376049       0.434894336448779       0.389349180752103     
  0.139028276364308      -6.750533232237881E-002  0.156234399661450     
  8.263376783710001E-002 -0.193016715918370       0.265074301755284     
  9.772536481638912E-002 -5.253024534592971E-002 -0.125453950335866     
 -0.121036943554688       0.295695697864850       0.282089808494136     
  2.643217905755867E-002 -0.242183256943509      -0.148279657942530     
  0.106057431832391      -0.268686219857155      -8.606695969332274E-002
 -3.803927649329065E-003  0.321926445342207      -2.202651607554043E-002
 -7.870422800905319E-002  4.097982813214538E-002 -0.722635567187528     
  4.496116895617815E-002 -2.598255192666067E-002  0.487845408783317     
 -0.481938344038336      -0.413144979599743      -0.246719073755621     
 -0.259756098133462      -0.156145394725440      -0.546990912930802     
   1.07537931818938      -0.828319810433332      -0.702750513089186     
 -0.354947079423509      -5.567163493757077E-002 -0.191967159578139     
 -0.603582301502602       0.478142985552835      -0.168289143921051     
  0.943898463723152       0.449604912182863       0.725889372162285     
 -0.115003805583020       2.035091224930256E-002  0.489172162434327     
  0.323116817424006       0.352283518144445      -0.243882871020548     
  3.724036434557078E-002 -0.108621540344453      -0.174125878449916     
  9.681203504926192E-002 -0.128674694199130       0.506799985008526     
  0.355830997511371      -0.193453640794364      -5.182714699045052E-003
 -0.142041842959729       0.330791121344869       0.100371196199635     
 -0.254103604613532       0.317936812074517      -3.477689329449222E-002
  0.559006748164898      -0.131164389050035       0.207081229082448     
  0.223117967265162       1.672589759173618E-002 -0.398284236418652     
 -0.298140731273225       0.336867919466090       1.326009825423787E-002
 -0.213896693838353       0.299859186080904      -0.214335023272124     
  7.539024096029687E-002 -0.208117245836532        1.12311388997694     
  0.547299601827787       0.108982075328553       0.193208240919557     
  0.151671315418984      -3.797239541807247E-002 -0.422906907337271     
 -0.123120954456636      -0.123456467166732      -4.301739895141481E-002
  -1.11876325437853       8.043765368067135E-003 -4.462221512923411E-002
  0.386440675601568      -0.592952240778742      -0.520623369079335     
 -0.632113095132838      -0.504855869588140      -2.697031268049537E-003
  4.382594256303275E-002  0.247768391776401       0.188384521198059     
 -0.107445692816622      -0.123241544394671      -0.120284783540513     
 -0.233190505409736       0.508931828793761      -0.193090904701732     
  0.378740156002221      -0.443413765239027      -0.275103356959890     
  0.277370257546846       0.415018313872015       0.493437212377699     
 -0.651197976591595      -8.833396058446295E-002  3.462842641163172E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8733508207504       -17.1080506015791        8.29321200996707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.91595124366277       -3.38885802937634        1.86533980391805     
**************************************************
     Configuration num.     28
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.330178524841456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83481898312572       1.354822154850755E-002 -0.105293253285256     
  9.469479695987252E-013   7.82219846620450       5.782321342183082E-003
 -7.809438826957362E-013  1.454868309127118E-012   7.84073743787365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83971763107425        2.69568473115856        5.86361703174675     
   1.96088029788334        2.61534321944334        1.94751234302506     
   5.90439545192990        6.70053623809034        6.05140134858848     
   2.06541743902882        6.56981090000684        2.20027050043590     
   2.06893517164859        6.70275479279330        6.12587178946704     
   6.04102970438369        6.71440904814464        2.17856976478539     
   1.98718115773325        2.80922635598446        5.96872378717516     
   5.90229207758633        2.73777516121257        1.91045874255612     
   3.98323686061829       0.769936425939703        3.99779140935206     
  6.406494190059904E-002  0.763468593922996       0.192950295062263     
  8.116005996409331E-002  0.810096454990096        4.13934345837828     
   3.94145016045677       0.762142172059544       5.857436145287469E-002
   3.98906773374374        4.70167324708341        3.99951313006763     
  3.496277291784458E-002   4.73440142666689       0.160542484745416     
  4.786377587159233E-002   4.68489551513531        4.09727994971837     
   3.97864258458418        4.70558044008790       0.121922438280947     
   3.85749928532905       0.967615780112642        5.97710926214115     
   7.81898943766350        1.04835333472385        2.02315872843316     
  0.226752255460687       0.603275806143728        6.05589527219223     
   4.12723909067064       0.544557110143455        2.01704870678718     
   5.96768092335151       0.619584763164028        4.14179827471041     
   2.07419008260801       0.471730511061156       0.379585929876486     
   2.04902241115778        1.06845115996339        3.90530721738040     
   5.96428860283425        1.09330846417067      -6.435415743251197E-002
  0.200055156208905        5.02284366044383        6.04653943916666     
   4.20888448884653        4.94361373764738        2.06790517676329     
   3.78016899271327        4.51319303318592        6.04787929114878     
   7.61772337932296        4.57163696895149        2.04602845959780     
   2.00691588185402        4.45409128564656        3.83230356031029     
   5.92364541508856        4.45989057702091        7.75885753603510     
   5.93003839568729        4.96732878708851        4.20064270759323     
   2.03064973511013        4.98522261402702       0.274462069962237     
   7.75895861779462        2.75336493295829        4.30127011914344     
   3.65417721829571        2.73427711591900       0.291568070764499     
  0.221211807042547        6.71248340767348        3.86068799246075     
   4.21494540301777        6.66938038678873        7.74126301102919     
   3.73230552331215        6.63553072659066        4.28860187331950     
   7.60181541272006        6.68796924954699       0.306137318096463     
  0.332427950491807        2.73319016330676        7.83023779621915     
   4.32792285141390        2.72142182396776        3.85546260883052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.298763078143     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112495742690375       0.387538284845251       0.291972447229234     
 -0.194604068247015       0.553813662748224       0.699871768657523     
  0.554236339723706      -0.180923340354609      -0.399744927745359     
  8.395189113469446E-002  0.175346957487090      -4.044897150931853E-003
 -8.636695428477273E-002 -0.284342569608528      -9.886048856480129E-002
 -0.327844112519894      -0.174111004135257      -2.177180872675125E-002
 -4.122865596085818E-003 -0.121285656791171      -0.127171756225220     
 -6.613323309135467E-002  1.451368448443087E-002  8.330534184188916E-002
  2.865997075269102E-002  0.246350956117172      -4.188611041116939E-002
  0.266517557013417       0.483149843930584      -0.644781024210898     
  0.246189869495467       2.190550421551733E-002 -0.920214581615280     
   1.19808519057184       0.507448776148050        1.13960785343253     
 -0.143124173620794      -0.445269796355771       0.645354400174388     
  0.221824067221706      -0.547483928162952       0.213133657353047     
  4.900299200521487E-002  0.494632341043620       0.114676248360963     
 -1.389887466490147E-002  3.602242243509600E-002  0.173428911168894     
 -0.239081979135618       0.214442872932538      -0.449215575987520     
 -0.371054609847366       8.023043210468464E-002  0.505475207230720     
  0.150157799770571      -0.267548888468545       0.551750156748326     
  0.150514305217675       7.485867719456685E-002  0.595422188618549     
 -0.235624851358694      -0.300371469648363       0.151241203021548     
  -1.25517362179592       2.747459486298279E-002 -0.360732782136135     
 -0.156526622702599      -0.172879655787021       0.134362808253112     
 -0.543208832101987      -0.154037797439029      -5.709596446371319E-002
  0.145516716745079      -0.179025992771855       0.124934240489815     
 -0.126054725573119      -7.272530345384222E-002  0.139858542733642     
  3.179064102348692E-002 -7.877493272729377E-002  -1.19654061912550     
  0.278916287675080      -0.265282969593994      -0.295000294256688     
  0.207190125494445      -5.166529783316736E-002 -5.017043745429986E-002
  4.517954050188983E-002 -0.192258528570379      -0.257086576841856     
  3.575599624277570E-002 -8.849005972074843E-003  0.183014535945852     
 -0.462548174027165      -1.362855475094425E-003  0.231134208709598     
 -0.223425621497455       0.593624747142584      -0.152654540708016     
  0.538434459702315       0.124151819878683      -0.181182004281702     
  0.328702904096791      -0.874913335865212      -1.440132078619001E-002
 -1.155824182935119E-003 -0.453335547920898      -8.014227625420480E-003
  2.680134612141754E-002  0.234559193638168      -0.244335938671822     
  9.492156837367557E-002 -0.253658488032038      -0.188172456341854     
  2.557759759309095E-002  0.417065650697262      -5.882975489923328E-002
 -0.372352562304986       0.389597011224010      -0.203907862983131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.47032473489011       -8.45489578076499        2.65194566036403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.701064432769849       0.535233087279640        1.10406493084328     
**************************************************
     Configuration num.     29
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.330178524841456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85214978734922      -3.930107483014655E-002 -5.518374740633568E-002
  8.850057149335743E-014   7.84282362976275      -8.376586983474123E-002
 -3.485759714938043E-013  1.087450099046476E-012   7.80968382451799     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78785773231738        3.11125761176052        6.22443883864913     
   1.83232472384395        3.23912057487407        2.22053609649950     
   5.91779844054285        6.98484784152017        6.29983643241749     
   2.02300921148489        7.17938366854382        2.29902824435112     
   2.06099116269396        7.12740730040048        6.39407733285780     
   5.99876992371494        7.04156604017698        2.41810460101847     
   1.91286090389965        3.17787585847094        6.18081153010320     
   5.77344245469103        3.18978085673602        2.22455316004113     
   3.93490438992608        1.21905633877133        4.32594712852348     
   7.84115683919214        1.18764086818291       0.357439266007054     
   7.83367879736474        1.18198846589926        4.28681070862422     
   3.91338463417759        1.22820433044163       0.463495294170300     
   3.88116736640354        5.12741011367013        4.26864991549102     
   7.82312301488687        5.11228871787026       0.304404958498572     
  5.132325373481886E-003   5.10948902095187        4.30713099039474     
   3.95119136350379        5.13823577565644       0.358901542039777     
   3.59974279865937        1.35335806994225        6.31690368191642     
   7.57382493827773        1.50059281758961        2.33855662966389     
  0.275796775159026       0.924233665933589        6.23926581350333     
   4.16856463675698       0.998202292512575        2.35183136773581     
   5.88140675927041       0.870160793697359        4.56555463878690     
   1.95652782682379        1.16814366870470       0.698260720077765     
   1.96476630568671        1.48902850519935        4.06353944546228     
   5.86361812132223        1.29728850981316       7.037108829163295E-002
  0.188206227285506        5.42659553366393        6.24920329210726     
   4.24105597255628        5.24751023426592        2.30433737988084     
   3.72657195779451        4.85150078811956        6.21332083121590     
   7.63504651876165        4.90357700769678        2.27502068196184     
   1.95130858196154        4.89450224852748        4.00508020654989     
   5.87869420781563        4.99745104412024       7.546324754631017E-002
   5.90911107876553        5.49326437816810        4.44216910147406     
   1.97261765552259        5.20026397315025       0.653550384343416     
   7.56964476265530        3.09722229090840        4.56625946577774     
   3.81541224934593        3.14517101111487       0.576503826756385     
  0.234706779232881        7.08999165093180        3.98845410545330     
   3.96665137609914        7.08501033008742       0.253700153774025     
   3.67641216139959        7.09473845359108        4.42601735768834     
   7.72655358706117        7.08554713069873       0.663961786060199     
  9.442072843469751E-002   3.17301421555165       0.166120990105642     
   4.18819614568358        3.18106082040309        4.15373231471102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.304147710031     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218475540318952       6.436713891153602E-002 -0.191086016436741     
 -1.128180071299242E-002 -0.322616614265876       9.543196453281956E-002
  6.606469940743355E-002  0.654894138588315       5.661454968008461E-003
  0.122009830094420      -0.354513902110910       0.410861352282901     
 -0.104587481559916      -0.200997208688893      -0.510792248410138     
 -0.217891105694847       0.173066971948573       0.101717492516406     
 -0.242472844308629      -0.166060896272826      -3.917228167255965E-002
  0.269555805479527      -2.741506822528378E-002  0.187382252339995     
 -0.362097769529472      -0.339277324800998       1.846491902575646E-002
 -0.381269564541417      -5.912520917130087E-002  0.219646510130014     
  0.262018427942436      -0.600044553524954      -0.292095553173907     
  0.303394664054704      -0.548757578406317      -0.973627886611876     
  0.918397809453480       0.276001326595236      -0.327068350481381     
  0.576891823292218      -2.598882873777807E-002  0.822253376469472     
 -0.335204730140667       0.746525706188344      -0.335171305478754     
 -0.764560262794004      -0.537133230983475       0.411078282884217     
  0.177026939277722       0.115628871563059      -0.609548982129750     
  4.689782380123155E-002 -0.206524306702367      -0.282435027001455     
 -0.157159547456488       0.163102739755360       0.939669732985302     
  0.254786253029201       9.709351694657048E-002   1.01112553209743     
  9.492125587043430E-002  0.362071818568744      -2.256070382995717E-002
 -0.281253930717646      -0.216457723690120      -4.014995602167974E-002
 -0.180108211959971       8.300788243513252E-002 -2.979304074364494E-002
  0.212438634559877      -8.917600594732003E-002  0.250830491606265     
  0.305687331092425      -3.345625948775373E-002 -0.243275622837184     
 -0.240701792800560       0.185407722471157       0.232914374037403     
 -0.118425382689020       0.460657367726441       8.188830342798580E-002
 -0.254122091946071      -0.412127276105735       0.226385974793160     
  1.302593349625045E-002 -3.819210594742763E-002  0.400698528183876     
  0.199186197951690      -4.923960565310990E-002  4.401206471531390E-002
 -0.362720315728931      -0.852193733312396      -0.114484466034723     
 -0.180711940394013       0.324495743035541      -0.346719127772694     
  0.231035929010403       0.777547010736129      -7.980557652828833E-002
  2.592643198025216E-002  0.692511267898073       0.131397377863972     
  6.508403797759935E-002  6.511557967840316E-002  4.880821019113803E-002
  0.188610718129383       2.977047111152434E-002 -0.405138141020763     
 -0.316922373678233      -7.035254894528664E-002  7.593257373936230E-002
  0.176938461853863      -0.124570733679492      -0.567817171879628     
  4.826950345107776E-002  0.311367926261983      -0.305415068733293     
  0.171766403475159      -0.313210239732692      -1.979417504021749E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9933759662927       -4.76420789169539      -0.118868384341310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12537395312566        5.30230258529840        4.13426145190568     
**************************************************
     Configuration num.     30
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.330178524841456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85179935081720      -4.225155357981317E-002 -5.175147494703383E-002
  8.396869010957941E-014   7.83921564600540      -8.605644853147025E-002
 -3.580269906014459E-013  1.078419015227165E-012   7.81164434011981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78336150981305        3.11572534594599        6.22426194322175     
   1.83667348154461        3.23772506525143        2.23150426389666     
   5.90647262181190        6.98129584219883        6.29610931314448     
   2.02004250504808        7.17859720184312        2.29453219865820     
   2.07126112541996        7.13031194783867        6.39766141743724     
   5.99986841216172        7.03273294237288        2.42615950690644     
   1.91049644767410        3.17864128971141        6.18209839387687     
   5.77026772614059        3.19374938349624        2.23214284449355     
   3.94344479521419        1.21840894892605        4.32744775139189     
   7.83667004870437        1.18484367415700       0.359684554255606     
   7.83357411479479        1.18105821107037        4.28915199850652     
   3.90708579262809        1.23044417695507       0.462949054470471     
   3.88221749712876        5.12263760121889        4.27089887665173     
   7.82758254603239        5.10226651207183       0.303228307783325     
  1.092052397160369E-002   5.11049694125103        4.30519419045506     
   3.94846341084568        5.13118161792992       0.361347137648861     
   3.58359481661794        1.35831682106862        6.31652074685843     
   7.58600520015172        1.48809512614477        2.33525239838580     
  0.272034633361514       0.900787444000245        6.23960323631994     
   4.19116215972427        1.00183676706963        2.36300669593365     
   5.88333916862410       0.896921704629770        4.58506490688708     
   1.95918511084657        1.15688357889351       0.710607139337784     
   1.97739536080826        1.50268237475847        4.04269200692238     
   5.89148695548095        1.30039691281111       6.983231544737033E-002
  0.187943376659020        5.42702491923447        6.23824674890604     
   4.24061430336151        5.26612439575794        2.31775838969997     
   3.74173654316380        4.83829753630519        6.24852390151856     
   7.62306204711844        4.88767990476132        2.26580497929693     
   1.95016647604534        4.88999152136826        4.01055068479601     
   5.88428733755290        5.00005641107456       0.106502118891154     
   5.89832931993284        5.51062765485685        4.45283654494949     
   1.94057953030741        5.18847397669682       0.662005496749267     
   7.56562349644980        3.10582748236579        4.57682985197126     
   3.81055041050925        3.15224552582765       0.585662221545027     
  0.227686261866728        7.08879592292063        3.97716488582649     
   3.96484632120304        7.09799381399051       0.248501960931240     
   3.69204106366579        7.09622973820568        4.43678440531890     
   7.73049323194962        7.06307310964709       0.670940035798574     
  0.117287404086692        3.16553315353437       0.153989673801023     
   4.20096987127765        3.16391086797296        4.15771402242868     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.286673583742     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.186913747369083       7.634903575874639E-002 -0.117813412921730     
 -5.828553092944760E-002 -0.340973079102836       4.973648742740425E-003
  0.126678297548366       0.682740864443697       0.138645612150673     
  0.151799204317447      -0.369075914678901       0.444737248266201     
 -0.174913404099474      -0.260409197581608      -0.513571979672505     
 -0.190010338249489       0.205037972577974       2.446099684529092E-002
 -0.233834671945447      -0.152048547870970      -7.885961870023575E-002
  0.311565990082955      -8.933678713900293E-002  0.151914829721141     
 -0.483633809561156      -0.354047571672315       5.431792799311835E-003
 -8.564709332126089E-002 -0.250866016955051       0.207995276011665     
  0.348205990834634      -0.519680023550906      -0.262070348382579     
  0.591948235445779      -0.447275388773752      -0.793592582001494     
  0.947054908221187       0.285729324333429      -7.994721258856002E-002
  0.406475858825011      -5.135413826284641E-003  0.756712678102829     
 -0.528652632833327       0.790410476903716      -0.414416587593024     
 -0.799294960390802      -0.242846484666133       0.751047498057330     
  0.260959672848584       0.117300547333355      -0.511249914572800     
 -5.263773086378488E-002 -9.705837530626214E-002 -0.182162553148382     
 -0.131163804216883       0.260148308433850       0.881125938204065     
  0.202308876891884       9.850532473110866E-002  0.739376831276336     
  0.144532729696841       0.254430431640145      -2.246662371340748E-002
 -0.279574279193781      -0.159690502657072      -0.109018977566203     
 -0.297502896607909      -3.732895416609198E-002  0.116363022893939     
 -0.332776224319379      -6.180106224525110E-002  0.234950076712034     
  0.302069440611445      -3.256738001605734E-002 -6.455965131778932E-002
 -0.346715896998150       7.432511427056765E-002  0.164275481413212     
 -0.195032773511302       0.457816856609445      -0.559465118027225     
 -0.187179676818540      -0.402483163212878       0.434132385323714     
  4.422369708099632E-002 -1.253028361471977E-002  0.419631154158809     
 -5.080321785558678E-003 -9.803742773081360E-002 -8.920811728495731E-002
 -0.165272020382457       -1.03811054532896      -0.212069880441578     
  0.414101184942575       0.393676444116058      -0.392793156308708     
  0.287083491561701       0.588063667365469      -0.138462564408012     
  4.748334058319149E-002  0.573837291595770       0.164931692663346     
  0.107498346547381       9.736125727842242E-002  5.264857545237171E-002
  0.177568056413110      -0.301161692464552      -0.373725162438832     
 -0.392544678143924      -0.187322213870109       9.373283376444001E-002
  0.168908031101640       0.116007029477883      -0.597549918335571     
 -2.672604703610869E-002  0.325818088124111      -0.287644932924153     
  0.115684793350630       5.798282361606393E-002  1.880133528440199E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1160840131415       -4.06154219995216      -0.655329631985459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.47393619203241        5.80220837375481        5.04204920717090     
**************************************************
     Configuration num.     31
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.330178524841456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85128511981992      -4.399510652236793E-002 -4.792010277620525E-002
  8.613460520780029E-014   7.83623045399683      -8.782149050880345E-002
 -3.564285420311347E-013  1.084248583589692E-012   7.81392191208980     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77801228777535        3.12140741596188        6.22417904931132     
   1.84045279684211        3.23708244188021        2.24235285634140     
   5.89533997117806        6.98082215703124        6.29361983148293     
   2.01744440783428        7.17724859012342        2.29131240291407     
   2.08077281655495        7.13338793024548        6.40086101081960     
   6.00052972121656        7.02678722724858        2.43484626239526     
   1.90753783906777        3.17961849005661        6.18358558559974     
   5.76793110168931        3.19775598528800        2.24036187440608     
   3.95074768307065        1.21840315816722        4.32887461194341     
   7.83157629399156        1.18225750965742       0.362891662914136     
   7.83438940238379        1.18015541574931        4.29108766355165     
   3.90253650581538        1.23287387378222       0.460827301181449     
   3.88536620499666        5.12001678394564        4.27327201667524     
   7.83357953582849        5.09453492487592       0.304623509468967     
  1.554125755020212E-002   5.11333627144419        4.30287949996956     
   3.94393118765271        5.12432013260989       0.366152772319720     
   3.57288042286280        1.36551210062726        6.30961599271412     
   7.59923794095841        1.47657021404737        2.32886576586187     
  0.264037214196160       0.880504564619911        6.25271781880533     
   4.21793218992673        1.00765646970722        2.38199213969924     
   5.88884212530952       0.926692618806987        4.60426552676279     
   1.95844689094599        1.14178294428085       0.722322750308700     
   1.98432227628720        1.51783462385027        4.02460794532410     
   5.91320565321882        1.30291252523227       7.360030785233528E-002
  0.194751051139714        5.42857434838688        6.22747082509613     
   4.23529502931420        5.28688848702457        2.33333871946627     
   3.75406016773261        4.83270444949000        6.27550733969387     
   7.60817077721922        4.86965835792283        2.26396754883547     
   1.94792912441025        4.88568928095234        4.02359634565099     
   5.88844453029139        5.00362345711826       0.136973400961211     
   5.88763075475953        5.51566610342708        4.46168365577039     
   1.91387107405913        5.18347176135882       0.666761499133792     
   7.56503004430589        3.12496519046883        4.58535214911465     
   3.80558825785220        3.16762573072991       0.600498636885828     
  0.219577667592471        7.08865905976763        3.96898438426213     
   3.96557123353918        7.10779521289851       0.237999457199366     
   3.70114587128109        7.09730646813174        4.45038847090154     
   7.73536462687481        7.04279133673932       0.671041185137669     
  0.141051902663067        3.16561753349729       0.138224245395399     
   4.21338896129879        3.14917549824510        4.16224791900326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.258270028487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135562404767351       7.748439703134763E-002 -5.996355226890652E-002
 -0.101926705677470      -0.343704993065707      -7.232988643871860E-002
  0.190325460533962       0.679808731775764       0.231333386841247     
  0.186942067327874      -0.368802405118707       0.485839194389695     
 -0.244939596381894      -0.300883938634647      -0.514330181814562     
 -0.153908338405008       0.223981286052183      -6.619727306586994E-002
 -0.210749825795328      -0.127435029061476      -0.140292957306954     
  0.331481532545139      -0.153120036894637       0.128980185870595     
 -0.570595126931026      -0.365956578836390       1.639608255615010E-002
  0.222935701805892      -0.328243242538593       0.193239691920123     
  0.415198744204484      -0.334111430384113      -0.139392224145225     
  0.757677924672972      -0.295847759503851      -0.548375567425333     
  0.884414355762343       0.261048022688495       0.129883768252909     
  0.145288303247131       2.514347426564923E-002  0.613947191523026     
 -0.652180970625863       0.809245376495083      -0.429050302594406     
 -0.736735047860114       8.180363571943972E-002  0.999299880207485     
  0.317133934418782       0.122673841629697      -0.276028362164531     
 -0.145055357970160       1.952862462991334E-004  1.122831722189898E-002
 -9.940154177355731E-002  0.353506829883854       0.586190010128684     
  9.839645399257121E-002  8.058998317203764E-002  0.276997447885530     
  0.104898758642328       0.123296476956351      -1.557191766646442E-002
 -0.210895853351421      -6.652374700226400E-002 -0.182084200938845     
 -0.310622801869943      -0.178563528174223       0.261576539474447     
 -0.767887326950107      -1.318616772341582E-002  0.196204548345496     
  0.254920727150355      -2.942605826727120E-002  0.153812006246738     
 -0.426887715478191      -1.626881128759402E-002  3.558202003083034E-002
 -0.257577046650795       0.420395269828401      -0.986687425610112     
 -7.684389211884035E-002 -0.345375811069982       0.506471772067392     
  0.108891235957154       8.665204356899405E-003  0.377893247349612     
 -0.174462388691641      -0.138598087961500      -0.209007393756941     
  5.890271280085501E-003  -1.10853500741531      -0.260915536105110     
  0.933827527419189       0.434434345040740      -0.374246541354075     
  0.314342719790722       0.235541419739100      -0.182279519503726     
  5.642780118441154E-002  0.241084064244405       0.167082513245893     
  0.147057915664096       0.140228557512348       4.626047915877639E-002
  0.174436198024059      -0.487490514795088      -0.305288707356492     
 -0.421412561279664      -0.260744203897848       8.479198552422505E-002
  0.126111736643823       0.356213039341126      -0.548282387255971     
 -0.124674160417860       0.174658022578728      -0.219186991059368     
  5.176913343350777E-002  0.402835865907096       2.756348673758246E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8165843789087       -3.82484354431613       -1.38527026781813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.46144588602427        6.25369228991268        4.92057552597530     
**************************************************
     Configuration num.     32
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.330178524841456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85109810852808      -4.530130395203419E-002 -4.345326680091017E-002
  8.593896942839222E-014   7.83377587865287      -8.909457809526079E-002
 -3.552740241645130E-013  1.088439378635443E-012   7.81661760825475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77312046544655        3.12811423968337        6.22545141215495     
   1.84372088315238        3.23660023498831        2.25317604401001     
   5.88501254055304        6.98266532590785        6.29297465064439     
   2.01505017003662        7.17459803071701        2.29081673771233     
   2.08944398001473        7.13563335583674        6.40333783326638     
   6.00176995044610        7.02241929134980        2.44425506329942     
   1.90489238468123        3.18008375891151        6.18479981277417     
   5.76746898955295        3.20118388929088        2.24957829331779     
   3.95648491498038        1.21804976320701        4.33056676175755     
   7.82741590155563        1.17909896936422       0.366892114893592     
   7.83618763829797        1.18019472859185        4.29338727741035     
   3.89984617178560        1.23526749271056       0.457395003887123     
   3.89068493673237        5.11875971020354        4.27726370525859     
   7.84024715120536        5.08797442844816       0.308779991391628     
  1.876832325080673E-002   5.11829557057974        4.30035950745341     
   3.93718819974790        5.11727229497539       0.373602044503506     
   3.56944185055979        1.37480597470529        6.30009177926278     
   7.61245975796633        1.46497515490952        2.32164695553532     
  0.253536726562061       0.865228147194564        6.27331926049441     
   4.24567870953770        1.01410590699285        2.40210525426146     
   5.89541902228514       0.957377586270339        4.62251842145434     
   1.95429655468619        1.12547010684335       0.731646331746530     
   1.98586478950490        1.53041451148015        4.01134609108979     
   5.92147773284128        1.30572920724873       8.323648915215076E-002
  0.206892438227985        5.42909587018619        6.21921347215577     
   4.22403874517182        5.30836360606102        2.34972968218505     
   3.76345237995794        4.83302758861731        6.28814640617963     
   7.59372157955146        4.84809681739722        2.27136645782734     
   1.94679683784248        4.88140674599470        4.04045078538822     
   5.88862396959110        5.00574665747520       0.165763553461190     
   5.87905684865264        5.50624291644663        4.46907658682118     
   1.90087374678895        5.18598417716622       0.669217103149131     
   7.56918773893517        3.14847837985141        4.59145376995716     
   3.80157107386315        3.18704891267714       0.620560748352845     
  0.213925949061164        7.08964921943433        3.96198243283001     
   3.96784913009177        7.11158987586416       0.225113639537483     
   3.70382649286137        7.09475349747759        4.46664057998933     
   7.74043047684368        7.02692932389421       0.665018767287599     
  0.162177568248202        3.16976139953855       0.120053623998851     
   4.22455192400410        3.14048008232064        4.16811388253841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.245008314530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.952716842067201E-002  7.073105610542416E-002 -1.859710610430952E-002
 -0.144795484859707      -0.329370007111606      -0.140375749199241     
  0.252526786248180       0.640487097892793       0.285456181237063     
  0.229500712304241      -0.355779960453796       0.505632419792018     
 -0.321392642947832      -0.325547029997119      -0.498548099003470     
 -0.120434038419852       0.227193094874019      -0.168534152326135     
 -0.179232253124664      -9.011777014800405E-002 -0.208837300718471     
  0.324921727516843      -0.220446984251396       0.110783574529439     
 -0.628174885387902      -0.347346755495459       4.350095352041061E-002
  0.415852498945144      -0.313658940756024       0.177004756491310     
  0.458339471273714      -0.143452301192952      -3.881290230919660E-003
  0.815434340717605      -0.159293499013455      -0.297138846227627     
  0.726928840005916       0.208214984071626       0.264730308306803     
 -0.118536984982151       6.201803246400198E-002  0.459084717053613     
 -0.687392014192000       0.782719741770276      -0.370996460814986     
 -0.611441826804867       0.416225342119325        1.03284244346273     
  0.328633000925571       0.120190186393118      -9.959049598481636E-004
 -0.226737514936409       8.533103713335224E-002  0.255604782417148     
 -6.173650189600952E-002  0.416281493021693       0.177188108146991     
 -2.742227247507338E-002  4.489636699856080E-002 -0.183347858496295     
  3.191511096475721E-002 -1.317617272561118E-002 -9.799618645922849E-003
 -8.901652168800626E-002  3.744164737855007E-002 -0.248170092668013     
 -0.241608266084725      -0.308603592812230       0.386377064213699     
 -0.968737869642639       3.886064170982259E-002  0.141729600453374     
  0.180428160884653      -1.497829475020035E-002  0.354720857943099     
 -0.454281431230532      -7.967169617167098E-002 -0.133237923865452     
 -0.287641167674760       0.369036387174825       -1.05557922580835     
  6.965325125520874E-002 -0.233749697612471       0.421981472987165     
  0.170870103148720       3.031117688770020E-002  0.305630898347448     
 -0.222852331197446      -0.163230782501541      -0.295886708352104     
  0.154187810373952       -1.04086336331007      -0.253317846485872     
   1.20160719878930       0.431073501503867      -0.318868352982186     
  0.303079271012885      -0.164855037331065      -0.194767688489530     
  4.748479120336615E-002 -0.227399964054771       0.135968580292105     
  0.150396447798438       0.185470392071381       5.378508792488473E-002
  0.174424491945539      -0.504646673361160      -0.225574096578672     
 -0.388453683114359      -0.240641103849603       4.907428235433484E-002
  6.005221934014540E-002  0.538107861389048      -0.436199543579825     
 -0.224341123926334      -5.082795037765728E-002 -0.111683822520206     
 -1.292884215532579E-002  0.613910940232150       1.394389140015660E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0139060652761       -3.74875394766230       -2.52260449338769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41421827782235        6.68993665152840        3.70795102396372     
**************************************************
     Configuration num.     33
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.273505686101901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74694923736161       8.140911984788517E-002 -0.108689163919312     
  1.924558731595383E-013   7.87780906342038       1.584538559001119E-002
 -4.015412466063315E-013  1.134137652647999E-012   7.85987721468273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72056439354728        3.35090577732730        6.23900071410680     
   1.88002352435024        3.33490391820249        2.25139580871624     
   5.91160925502422        7.19803912404107        6.43625823620988     
   1.91221627444934        7.33150688683216        2.47531719562574     
   2.04366384386893        7.30695728750235        6.47788387281873     
   5.88395088849064        7.29708000815602        2.43467490230921     
   1.90861312665998        3.31968595174796        6.27615770424503     
   5.70371516157220        3.38657016068347        2.20130635578269     
   3.87171576115764        1.36942076209992        4.35234462714443     
  2.599857405192415E-002   1.30944016187382       0.443174515088864     
  2.469850487336888E-002   1.33107832501931        4.43238513230388     
   3.91967611731528        1.35967831845689       0.377331545507121     
   3.91333512063178        5.34285731978056        4.36083844748234     
  4.484607461277144E-002   5.25285391097422       0.475133032633750     
  3.045828588193682E-002   5.27509097191715        4.38938672389511     
   3.85036588429094        5.32122084753514       0.423801610735469     
   3.53665431632984        1.47473228512986        6.32031057918739     
   7.55488515471620        1.63510295695549        2.32342388318440     
  0.300905327704273        1.05425902451403        6.36438793210875     
   4.15495261300181        1.29824164605936        2.34326348412714     
   5.85226753032273        1.15526503033659        4.74893312859883     
   1.96498742165565        1.17490179928736       0.738601204122455     
   1.91742464866160        1.55225489372799        4.15104433363716     
   5.83072297450934        1.64711988148642       0.110541509295317     
  0.380882906256712        5.46697807692470        6.36848628875642     
   4.14425140099159        5.52171209904716        2.36023322839589     
   3.63967169653625        5.14781866659105        6.31514449788427     
   7.45780693407127        5.08207905618977        2.34399874415796     
   2.01881546901321        5.04095860311355        4.14994403523418     
   5.82322741243204        5.11755262432783       5.037531238418152E-002
   5.85051934811528        5.54490103586036        4.58902009285293     
   1.93543528122451        5.47808646409372       0.729288068265085     
   7.58104585426351        3.33084687023456        4.54147171582983     
   3.58850110515461        3.31165786508597       0.591071873008645     
  0.206257914903722        7.20078093615975        4.22092439191975     
   4.04618907940777        7.25943016890984       0.270019351928166     
   3.61238530092680        7.28473344342166        4.45269286163916     
   7.59789721726619        7.29710982729286       0.707293286117244     
  0.155417956944169        3.30645844282054       0.209187182424605     
   4.22565288722256        3.38382162538035        4.17049195873948     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.197342653952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.187001937572457       2.721157990830552E-002 -0.475697904900988     
 -0.346469438256397      -0.260035706916760       0.779456618288282     
  0.174511655614410       0.329947914039404      -0.220478247309368     
  0.511962994204171      -0.249459003498767       0.121663466810676     
  0.156276689181229      -0.512418699060919      -0.299392593991409     
 -0.195061009909616       0.180018219176313       0.387254194486498     
 -0.228893249912481       0.177564199284853      -0.214442710106888     
  0.215188718477531      -0.244333984675773       7.539006684352481E-002
  0.682665061842130       0.303059013572458      -0.225746513353473     
 -0.224142723876203       0.507233068856675       0.443877165275460     
 -0.660263937259662      -0.340474855824786      -0.280304688222040     
 -0.660959727745957       5.807820661099209E-002  0.716520594053695     
 -8.646884167566583E-002 -0.365117581450383      -0.488633011956599     
 -0.914809394989232      -9.224573113361836E-002 -0.124592520983890     
  0.403636822599105      -0.937952552456231       0.555807946534402     
  0.632207901102900      -0.523399026405359      -0.185296974199415     
  0.378090289706098       0.166324364244041      -0.412889360456895     
 -0.257860732141489      -8.189535013224247E-002  0.171967543717113     
 -0.165800008944044       0.187826027027211       0.238387421442205     
  0.175523794941089      -0.313618469202825       0.621449718282559     
 -0.640008116740830      -4.592979423588111E-003 -0.614191076985846     
  2.915145378697261E-002 -9.030534531502737E-002 -0.200314176757814     
  0.735499931207427       0.260062307890769      -0.326813804515002     
  5.098679147231354E-003 -0.461102818149904       9.066027727395773E-002
 -0.392986810943123       0.124503129924032       4.227123492778308E-002
  8.808979726840706E-002 -0.169051411926687       0.429294522625460     
  1.034168094395237E-002 -1.168392969851395E-002 -1.637238312078233E-002
  0.349333329282813       0.261444481643093      -0.241104292136467     
 -0.984622095528157      -0.138068958483427      -0.369972545642632     
 -0.119775445414674       0.194864559865252       0.478268407666424     
  0.122825506542893       0.213694475809943       6.626469629861784E-002
  0.292418789918563       0.172286902691149       0.261143535688253     
 -2.283945720680451E-002  0.717589364917736       0.142115781847832     
  0.596637448189511       0.514435564682893      -0.497511080968045     
 -5.157709238041105E-002  0.505342037800223      -0.202921844784994     
  0.314807376016072       0.419804719773324      -0.159675545167095     
  8.885315745198080E-002  0.235745625140560       0.152959745120852     
 -0.102551525503869       0.215210534864465      -0.558874518954266     
  0.340345123608850      -0.444713908826809       3.911939981959400E-002
 -0.436984684733180      -0.534865281602048       0.294416693117436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.9656399771312       -11.5782786731820       -15.7804430928022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67525163467820       -1.61466824540496        5.27847313116497     
**************************************************
     Configuration num.     34
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.273505686101901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74541199994106       7.806284432188212E-002 -0.110790696749861     
  2.027126306792693E-013   7.88180844955037       1.532988265572222E-002
 -4.192326420193182E-013  1.138222172362655E-012   7.85891193015317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71487034696076        3.34741336789719        6.23121347039526     
   1.87202071565822        3.34172871960433        2.24592807360237     
   5.90807639145943        7.20034494744006        6.44027506793272     
   1.91569463852486        7.33169534160444        2.46838172771102     
   2.04840734199636        7.30827437661835        6.46782488018451     
   5.88291565006328        7.29947619722122        2.44021003221238     
   1.90183526521233        3.32503605042490        6.26516119483125     
   5.71605138366937        3.38180327457711        2.20469470906346     
   3.87669827511148        1.37126580096309        4.35609915677191     
  1.659194798147898E-002   1.31495880206650       0.443574054183535     
  1.894288716510965E-002   1.33262491436378        4.43325805485992     
   3.92805567569328        1.36243149244914       0.379182170541140     
   3.90906066679282        5.34618287694294        4.34895009431980     
  4.651789283083957E-002   5.25916890741330       0.481314786227200     
  3.653957718485151E-002   5.27743320668740        4.39225180142709     
   3.84648191566011        5.31804396650931       0.425247448115930     
   3.54301056341356        1.47051076714712        6.31151912666069     
   7.54948981607950        1.65048222318087        2.31164218777944     
  0.304488606951801        1.04750511128575        6.36466778607463     
   4.17594539289632        1.32121806501918        2.35047866632615     
   5.86287828778119        1.17354459085041        4.76170076005829     
   1.99514823359141        1.18457588590267       0.730941184258223     
   1.93254327564570        1.55119228814332        4.13723107569877     
   5.82419019583691        1.64828948390227       0.118155043999703     
  0.374828491666142        5.45426231306847        6.36515365673826     
   4.12283651111806        5.52851370099974        2.36880612676252     
   3.65406157468375        5.14951758391526        6.31238238681281     
   7.46770839480854        5.09368122113592        2.34245679089260     
   2.00939820245124        5.02394182845958        4.14406174845495     
   5.79784472469467        5.12596274469270       7.333253555179259E-002
   5.84040910999782        5.53496813919745        4.59564283858177     
   1.93943788220350        5.48494887803022       0.719512114651633     
   7.58333147836010        3.33209570451259        4.53738441201380     
   3.58496168969457        3.30551498221168       0.566675089078505     
  0.179323364783800        7.21355125043961        4.21862826762066     
   4.03530961926325        7.26647180345937       0.258904347534709     
   3.60662713212233        7.28988260280333        4.44465230649438     
   7.61254830109901        7.30946924126817       0.699778831899615     
  0.171283877557612        3.31807470458634       0.211380084715841     
   4.24849962507481        3.39111668120993        4.16351772861897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.210546558628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211995241008127       0.163913468312084      -0.378196588750042     
 -0.255773707558646      -0.347124968395157       0.709217998864664     
  0.185545382755454       0.269821180756325      -0.265707273685925     
  0.441241037839755      -0.162926522712619       0.118843108657255     
  0.114680669096947      -0.499806213510628      -0.231167067553091     
 -0.170219072844947       0.147204793065244       0.308767810848658     
 -0.135458564654375       0.107804397326415      -0.161413280931160     
  0.173607025201183      -0.132327904576500       4.465246936008950E-002
  0.691560360264516       0.361605670465857      -0.391065264338572     
  0.251940495341307       0.537676351374613       0.388203516403901     
 -0.263320276925878      -0.254801571786169      -0.335766521396933     
 -0.842305845218288       2.539642297390015E-002  0.639883380099328     
 -7.401011708360077E-002 -0.445009806433663      -0.236763211730373     
  -1.00844255091074      -3.112554238560024E-002 -0.259386476601839     
  0.125537379817640      -0.857930752620909       0.515382186969221     
  0.638285504837122      -0.425394263937464      -0.225180429539325     
  0.374846843502205       0.193996436122088      -0.238671079754720     
 -0.193874997995711      -0.143624491156022       0.322489216081610     
 -0.178168885452101       0.257584824888297       0.201529239980289     
  0.173868664165501      -0.412759008050227       0.496679663420223     
 -0.819706290156238      -9.758849349156008E-002 -0.589694877509049     
 -0.581928262614292      -0.156548775123564      -0.122516317204653     
  0.414855385536907       0.245606076092101      -0.277528666990449     
  0.286481430128056      -0.426182832671289       8.033016405256594E-003
 -0.362454634268057       0.223810327158474       9.704773670086306E-002
  0.139410782487424      -0.141202730072121       0.229081823216874     
 -9.729262643557542E-002 -1.447219366973596E-002 -6.402814318680894E-002
  0.293899478897530       0.238249823003489      -0.211848074408557     
 -0.807684810297816      -2.447145258791825E-002 -0.293479161867846     
  0.334135073172927       0.106774450959929       0.404674807100901     
  0.292916484455689       0.290839757194589       2.080147348943128E-002
  0.100325047680493       0.152547154651831       0.272599643278033     
 -2.337442999949395E-002  0.682720367380277       0.130157700572734     
  0.588101705050756       0.686739451653613      -0.368213594792646     
  7.198271074906762E-002  0.356085163950835      -0.249447320755668     
  0.355155018585343       0.289594328331278      -7.390743886209421E-002
  0.124405554872465       0.224823533968307       0.144401224023413     
 -0.214960763421096       0.115137937644332      -0.480997182509326     
  0.218398745214911      -0.526652885047127       4.648332818150060E-002
 -0.573609355043083      -0.593145718614509       0.343542835802100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.0483489856184       -13.8186976849504       -15.5764495478714     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.73805111072278      -0.940824083139782        4.59003673820700     
**************************************************
     Configuration num.     35
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.273505686101901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74472500577799       7.553221713055250E-002 -0.111771774447273     
  2.526284677492259E-013   7.88545823512751       1.541190160880439E-002
 -5.107971775218246E-013  1.159694123520706E-012   7.85759654217424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71004249833481        3.34452484808610        6.22332620447368     
   1.86348331842499        3.34732141834307        2.24314959600789     
   5.90533406371964        7.20390643001899        6.44514422153804     
   1.92072282822296        7.33064079995690        2.46280485783550     
   2.05320141412008        7.30894724588543        6.45799822176552     
   5.88210300961282        7.30194195253845        2.44802223158884     
   1.89531184828139        3.33101424920744        6.25429465791064     
   5.72997119844143        3.37738141917876        2.20930539926795     
   3.88364219727614        1.37409737380533        4.35954369673015     
  8.146411081293313E-003   1.32170420081319       0.446025553246090     
  1.244978604274872E-002   1.33308810550877        4.43358817109455     
   3.93482596766924        1.36547952145871       0.383972364362573     
   3.90552376906376        5.34821295618652        4.33763370689428     
  4.565976378327647E-002   5.26513279128784       0.487293790582534     
  4.360438896798545E-002   5.27727216483660        4.39655565315371     
   3.84425360481947        5.31338535975043       0.427083302153716     
   3.55448926394284        1.47102470542689        6.29946985292482     
   7.54289997369840        1.66315108969757        2.30685154535789     
  0.304784343776518        1.04138753164779        6.36816989406061     
   4.19992285376287        1.33920211676967        2.36495754307482     
   5.86091723266314        1.19205173528114        4.76549970455508     
   2.01582484319443        1.19113663888958       0.722514493317063     
   1.95394640118023        1.55094351846426        4.11875468614933     
   5.82158523313466        1.64464762255503       0.127086868299059     
  0.362288654441685        5.44570397243132        6.36251090401107     
   4.10456163173875        5.53374144041543        2.37900108621157     
   3.66852723392765        5.15199151620514        6.30705841233530     
   7.48310857935109        5.10842905675810        2.33853602701502     
   1.98980653510683        5.00765078747968        4.13403876796965     
   5.77891897954033        5.13367282081198       0.102113623157390     
   5.83614574740075        5.52979807611003        4.60453354708385     
   1.94437581093025        5.49501202030979       0.714976585414686     
   7.58626874708280        3.34517107647558        4.53442898672996     
   3.59162317981111        3.30981997703438       0.539093593235351     
  0.152516946367703        7.23201169933927        4.21330539365915     
   4.03366970989912        7.27828981827345       0.248223598255271     
   3.60371583867973        7.29739439576502        4.43957635186529     
   7.62455522601608        7.32250436768905       0.687388200367245     
  0.187618344875038        3.32158109168026       0.214691697648410     
   4.26318374215875        3.38967006809061        4.16461201909700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.250465259702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222323709873364       0.275759553503720      -0.264233341090350     
 -0.134217905851360      -0.412994971113647       0.612597113529399     
  0.192233013969690       0.227679333432942      -0.323616218517903     
  0.372862321687218      -8.569766736770294E-002  0.136562241229828     
  8.821734466319237E-002 -0.469774870986882      -0.167216182324102     
 -0.144754949094148       0.115732456283174       0.230051634061409     
 -3.154933906106522E-002  3.318149306233287E-002 -0.124798371695411     
  0.118072855226851      -8.503161097599077E-003  5.224509536524049E-002
  0.671562643499366       0.376968403146873      -0.548972113916454     
  0.589811363829526       0.490936228038026       0.327841400382562     
  8.511398184895574E-002 -6.013183510291147E-002 -0.359928501977396     
 -0.950089953213874       4.985382116380855E-002  0.537104817226084     
 -0.108820268929446      -0.521417981705600       3.179637386209913E-002
 -0.974611412218616       1.357113014258452E-002 -0.384559476747792     
 -0.203219877966607      -0.636090921205546       0.413904074874016     
  0.620837106114997      -0.213979422841467      -0.248855212933010     
  0.324588554589018       0.204693335226253       4.761747986335060E-002
 -0.117956677363862      -0.189429412974920       0.402472761653714     
 -0.193176074988574       0.326703177466344       0.106284751825351     
  0.131665366728750      -0.474474683470868       0.238530348635459     
 -0.733248803544109      -0.188422122374621      -0.511640703761086     
 -0.932443712688571      -0.189566190050638      -3.847225106418902E-002
 -4.784642372426790E-002  0.244330138982355      -0.201882334253764     
  0.456594143189736      -0.356948321455443      -7.319887320208132E-002
 -0.291982236296053       0.302734264567000       0.155182895108284     
  0.176705110153171      -0.118045599052231      -1.557557332663172E-002
 -0.200875452545014      -6.642584753350419E-003 -4.468570808905160E-002
  0.201617441718648       0.187529411038541      -0.112183962883870     
 -0.373576842012805       0.113473476734738      -0.186869930445835     
  0.702299677800412       2.060688286445260E-002  0.297065473893460     
  0.292791037165848       0.326231876523061      -5.268392900614930E-002
 -0.104470942775018       0.113669790859367       0.233692352560774     
 -2.826307558140199E-002  0.458357091974280       0.111125631159515     
  0.508284429852359       0.674220896484041      -0.192106931967008     
  0.189264769329580       0.114021782615367      -0.259731680303404     
  0.343614124206992       9.265884285726675E-002  1.891267298548995E-002
  0.142016256087938       0.123255155037229       0.129571010384903     
 -0.308636502796476      -8.725699346961924E-003 -0.377261768482371     
  0.109518198414699      -0.459857470772407       6.218842344104854E-002
 -0.656226799110811      -0.499176447337041       0.324966303164664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3460608832890       -16.4269327658245       -15.1579324392550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.53124354416813      -0.643246840555746        4.11312959886512     
**************************************************
     Configuration num.     36
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.273505686101901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82000895286274       9.932305361176511E-003 -3.231114787465057E-002
  2.497473517813398E-012   7.81979336663679       1.031355972662910E-002
 -2.894570209237370E-012  2.165459493771169E-012   7.87331474833748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99592586870481        3.11190761140885        6.47347273577730     
   1.88213444645394        3.10878050413938        2.64850048882732     
   6.15691584560394        7.04422080763911        6.63960892283695     
   2.20786722804774        6.99312819830756        2.73083879278565     
   2.31352827835350        7.06767062930331        6.67402609983873     
   6.07486656961620        7.03657908512598        2.71541545397008     
   1.93446395895757        3.06501213783230        6.51946958159611     
   5.90698047723417        3.07581603835780        2.46656401220593     
   4.10307381176829        1.15955540862852        4.57599324916764     
  0.120547501680259        1.03455064208192       0.699707899789283     
  0.184839146220821        1.09342686959491        4.66227948143416     
   4.01548603400437        1.12922049842802       0.603792676324778     
   4.08207296572269        5.00811649403093        4.57596983629016     
  0.218489123693408        5.00543585974409       0.669187139832454     
  0.157005067810923        5.03823586835135        4.60523615044201     
   4.07088543839315        5.01953406095667       0.600995340990783     
   3.74215894873050        1.36971731894244        6.54914559942983     
   7.80059181861657        1.37641529373527        2.64058499664744     
  0.232391025227310       0.781658838923989        6.60118981541752     
   4.25327560853831       0.978736231636695        2.62264924211494     
   6.01618358917620       0.858328645704657        4.81742997410706     
   2.10832132438624       0.860376078488232       0.931039516928297     
   2.09849792463733        1.24584530999745        4.51815793057822     
   6.01992887437203        1.42951801297520       0.489039701667149     
  0.434600771271089        5.28405398722609        6.57843577893180     
   4.42377740179709        5.28686402190052        2.62393356018564     
   3.86823110138530        4.78606922923348        6.54025442245069     
   7.72652799373921        4.75404453421935        2.61004340698401     
   2.07305207166694        4.80627494560509        4.39516455957135     
   6.03719559965899        4.78331699918425       0.432441290784640     
   6.02573618714954        5.19443000318926        4.95559609924977     
   2.11528387073915        5.19310145716686       0.900893919923147     
   7.77790188116026        3.00872223716261        4.83656784311908     
   3.71427174142039        3.02036965963441       0.929362011976389     
  0.339307310790314        6.95843554927708        4.28842408520220     
   4.24363574669608        6.98753171071593       0.311635068829073     
   3.95532040633163        6.97540229045994        4.78508283535082     
   7.74074126307017        6.93710733658983       0.974735462214819     
  0.324742315314252        3.01148761591083       0.496809926899665     
   4.30682386212279        3.07805883242703        4.38198908339348     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.021743432226     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.397223878243005      -0.113242462506107       0.191740228637340     
  0.391773787305122      -0.587080798402567      -0.369034410072485     
 -0.238262687364294      -0.709585998953231      -2.751314353466972E-003
  0.276297995254753      -8.118885413147299E-002 -4.381761473766787E-002
 -0.665171657989508      -0.461097850660957      -0.440310559379500     
 -4.981957592250605E-002  1.604960594086959E-002  0.309154484342971     
  0.553067015905079       0.264513796992269       2.045273872034462E-002
  7.583828473907418E-002  3.453088256136758E-002 -6.512466421329073E-002
 -0.667943088362597      -0.669547691170419       0.272541776565248     
  0.660284647130837       0.924492024163091       0.285678393539574     
  -1.05440290552464      -0.736060447053237      -0.939978789678730     
  0.770041068170526       0.184610173630251        1.07475551195231     
  0.154820713438136       0.444429532716457       0.272905484465488     
  -1.60981996802492      -8.786406230683065E-002  0.136283224135756     
 -0.531880371787309      -0.305842032984360       0.209605124500657     
  0.193783620232670      -0.395967937487249       0.780570340594355     
  0.521435931274433       3.827857218607649E-002 -3.607289720669903E-004
 -0.113644896560681      -0.117319558011803       0.120361879572681     
  0.665924920913020       0.118517874270563       0.316639338568495     
  9.353603980531600E-002 -0.465531289868919      -0.322019477362883     
  0.309083290793861       0.337929216991298      -0.128990477179890     
 -0.572628468595034      -0.204320258276595      -0.333136685616117     
  0.618089776038027       0.311370762377323      -0.408455134604185     
 -0.764742691909386      -0.492263119583310      -0.210342995609417     
  5.774588442531626E-002 -2.551681144811592E-003  8.277783396343089E-002
 -0.710351961641074      -0.353400285676725      -0.341692323109850     
 -0.426919994875856      -0.239598871053603       4.804037610926813E-002
  0.138051131660411       0.102980667454298       0.188081481550673     
  0.944017590811198       6.134414284849359E-002 -0.141400251096429     
 -5.140368272820274E-002  5.448745707134416E-002 -0.148863522344059     
  0.134672908037634       4.747807163652167E-002 -0.427047268137241     
  0.600066385710594       0.333623796146746       0.261742147361327     
  0.227308456881887        1.09727349401304       4.550894612659982E-002
  0.407702038881367        1.07591689880432      -0.273674748165366     
 -0.195854321090964       6.088981177597539E-003  0.284097674401493     
  0.221358738028973      -9.553955696139271E-002  0.448688240024861     
 -0.398763854198982       0.183857098613984      -6.005642105134077E-003
  0.166948003457170       8.175410504954246E-002 -0.444915147261035     
  0.294251139684378       0.309202583482814      -0.257683160531673     
 -2.792635969988640E-002  8.414926144434183E-002 -3.772266981975773E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.35906869508468       -2.53127813278803       -19.0614177547611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.704908683265924        1.95064504871532       -3.09801212846765     
**************************************************
     Configuration num.     37
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.273505686101901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81779154705157       3.886020850453330E-003 -3.465563627851057E-002
  2.472917743678297E-012   7.82157636251205       1.517111103735550E-002
 -2.897619416869656E-012  2.161544197502711E-012   7.87812106099674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99230692723093        3.10572581209247        6.47083713863995     
   1.87895620286229        3.10747818314251        2.65092803777116     
   6.15596241371288        7.03480893794931        6.64329054259085     
   2.20714663054857        6.99306134725170        2.72926535161915     
   2.30817338795671        7.06862887163415        6.68074593698886     
   6.06504590411539        7.03418151878331        2.72267530704264     
   1.92945158072421        3.06408680693108        6.52430591561203     
   5.90947377994802        3.07245386323661        2.47776140620579     
   4.09804195790575        1.15214388749685        4.57077081654022     
  0.121059138223390        1.03229573420269       0.706285852584784     
  0.184497192338701        1.09287444969092        4.66379040740063     
   4.01603440574852        1.12964133365704       0.591605282937635     
   4.09079936538920        5.00884915878404        4.58300052005829     
  0.219358971099881        5.00657646010207       0.662259202110554     
  0.146094202918191        5.03643334971232        4.62057819939520     
   4.07503651566645        5.01732493412761       0.605799971682401     
   3.74563736730078        1.35761032380283        6.56481968880712     
   7.78825357832994        1.34506465020341        2.64181490397542     
  0.241797731478880       0.785953958219128        6.60240316171897     
   4.26531392499025       0.984665681407283        2.63171826644963     
   6.01058981677903       0.849826007591874        4.81779325314594     
   2.10087482160883       0.867064570812752       0.948763670505656     
   2.09878261449073        1.24259616329783        4.51672071183155     
   6.01875369186547        1.41494555429753       0.489412427752059     
  0.429877826176391        5.29430870633461        6.59311244167610     
   4.41660964633834        5.26925224924008        2.63399194836815     
   3.85302749241365        4.80870662944457        6.54533425319165     
   7.73175329804950        4.75770037449307        2.61124175621703     
   2.07226862822763        4.79133342989102        4.39729360878046     
   6.03429227468888        4.77350765093607       0.454605568179285     
   6.00892678187616        5.18764092355077        4.95718303428988     
   2.10138457881667        5.17786966122714       0.919526995498744     
   7.77946220975771        3.02335894919238        4.83568846091862     
   3.72471052857637        3.01335039796082       0.927673894457198     
  0.357426758787131        6.96589356708912        4.28104728700992     
   4.24100453653615        6.98344030117215       0.324533311283517     
   3.94665340207817        6.96887051157697        4.82239567704396     
   7.74969556995752        6.94041732751758       0.946933996885011     
  0.326315277645942        3.01415376743733       0.493460942871662     
   4.31988887811956        3.07074294729473        4.39182910253550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.022829121805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398388181619624      -0.148208283226195       0.271338013762591     
  0.396029172778263      -0.562570538551206      -0.385151814906045     
 -0.258070001866148      -0.615006302317617       3.348995774917043E-002
  0.287430257688758      -0.156188672168634      -1.404007888390225E-002
 -0.660065732534245      -0.476725354019780      -0.392781735290332     
  0.103442104320761      -2.180532864174243E-002  0.179123570332844     
  0.613106718292338       0.259722481937917      -2.002856466717514E-002
  9.641959087565530E-002  1.276710203990684E-002 -0.115706395865081     
 -0.636945905713611      -0.654754570334110       0.522033295436627     
  0.643268814940089        1.03540188953892       9.445552664915126E-002
  -1.03311934562978      -0.598150398197128      -0.938968805538217     
  0.724376177566289       4.377753420794532E-002   1.45642708486369     
 -0.311581909276912       0.297266927682636       0.259049152135572     
  -1.71099179814322      -6.257244090384004E-002  0.433015091962060     
 -0.138763339544637      -0.130549477820171      -7.282423460898915E-002
 -3.413607223181785E-002 -0.437069746290933       0.757778377319066     
  0.435252270494150       0.125408957160059      -0.340420974557218     
 -0.116025896423650       2.081643633327043E-002  9.361956767114568E-002
  0.606420770542657       0.134917105159651       0.372639443448022     
  4.692289583268496E-002 -0.517206204010287      -0.452051472050733     
  0.379521821429352       0.314310279021414      -8.997432774822958E-002
 -0.362014101825080      -0.167246367727891      -0.394471534854971     
  0.617575835682106       0.347889088522141      -0.386246999860647     
 -0.780589813171132      -0.433367944107557      -0.249938359112453     
  2.200653759266788E-002 -4.002842889661321E-002 -0.107835984444465     
 -0.643610192442838      -0.239390355328099      -0.368437868724886     
 -0.377074830416695      -0.336266271795571       0.148156138276046     
  5.997442982839877E-002  8.130589064304325E-002  0.228042179647001     
  0.847121758419642       0.125315161904390      -5.199085197079316E-002
 -6.642221688723221E-002  5.498925050857707E-002 -0.290945328758164     
  0.427202761220878       0.117785828050773      -0.346480994465434     
  0.951936286667673       0.344817019849436       0.185218302338129     
  0.166193306108953       0.712337505649004       4.543173246605307E-002
  0.376942527642591        1.16503648914132      -0.277682972064454     
 -0.348668749169449      -0.106413201255049       0.435110685421148     
  0.210791569970963      -5.855222090060973E-002  0.455508973577742     
 -0.324288823352265       0.261382937874012      -0.206813845786869     
  1.266076102949002E-002 -0.130944998350181      -0.264243351409284     
  0.244471323787605       0.277603824618434      -0.219084730911048     
 -5.429118462684267E-002  0.149787883350380       1.837309885758928E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.97139985997369       -3.94143304560095       -19.6508947710852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63794097324916       0.291052034819713       -2.16189024257730     
**************************************************
     Configuration num.     38
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.232318895298258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85290579735780      -1.034516248050779E-002 -0.134792569055761     
  1.513629544491956E-012   7.82033364581310       4.761328308418992E-002
 -3.501084951926667E-012  1.106945314803999E-012   7.82505970902115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75052243595396        3.07412322378103        6.30115638100947     
   1.84575275381174        3.11738371279244        2.60760871818716     
   5.79628389251005        6.99572212594845        6.44740196989567     
   1.92105932473476        7.01789660693582        2.75418451751156     
   1.85788974805222        6.97895739170299        6.61691534479029     
   5.91609402611333        6.87964041945883        2.68003694170357     
   1.93169422259442        3.05548784837291        6.45372646552795     
   5.66346737352123        3.05093459547672        2.28698616193736     
   3.86708809484463        1.11652538242197        4.46963548605277     
   7.79650431916117        1.10892320499821       0.569415364018971     
   7.74847441539327        1.06473052185078        4.40502169425868     
   3.83439477953379        1.08678428384336       0.623313132085423     
   3.81992213502129        5.05783278988181        4.50152405910702     
   7.76693311439336        4.99421753830110       0.590951279067381     
   7.80797070432544        4.95379166276174        4.49341302773109     
   3.85291744965957        5.04350152690423       0.552782801229636     
   3.75125876386726        1.34503972533586        6.44181018464193     
   7.63681126520280        1.54769578422118        2.48602406506253     
  1.055591878520133E-002  0.728845622335807        6.45107167608269     
   3.90891427694729       0.785403986000280        2.50550213601158     
   5.83011911075432       0.956415489088196        4.49480864633324     
   1.89522250033151       0.798629716702228       0.717273517102836     
   1.91296948417930        1.39451593537390        4.32042471378656     
   5.84836387440128        1.31896693051360       0.368749551526017     
  7.799525087012611E-002   5.23685948787125        6.59219178006395     
   4.12966958050617        5.20092268647384        2.53344001541271     
   3.68769748385637        4.80053006439886        6.46972229519369     
   7.53439886391164        4.66465005136668        2.52842663054930     
   1.88188395849692        4.90697244942847        4.32012734427158     
   5.88649438883101        4.78925893226964       0.356357043218575     
   5.78266894678328        5.26558834254256        4.57888219286354     
   1.93507495848682        5.19421058331403       0.913157832345106     
   7.69908878261113        3.01943602957637        4.77765176152009     
   3.62564953890307        3.04355035592737       0.820055927320061     
  0.170518048676887        7.01276024027386        4.33959227144373     
   4.10041520824492        6.97852618492755       0.290938406766844     
   3.63960086365529        6.99148666914296        4.81329158212841     
   7.63158130134348        6.95342875600253       0.822729223463284     
  0.157312791735663        3.06525644091595       0.319827161249568     
   4.11568792721741        3.08649851454162        4.32591426612955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.908887770540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.155087600009345      -7.701836732000097E-002  0.319787299590491     
 -0.138668908248503       4.893404072839650E-002 -0.490504347646144     
  0.532363852621292      -4.139044917679078E-003  4.981049900065475E-002
  0.420112018403065      -0.222534574171750      -0.728012487772784     
  0.312063412499289      -8.857612605109923E-002  4.527187194512769E-002
 -0.189940196967900       0.271549346797554      -0.511688278199561     
 -0.302440641216095      -0.201864785925749      -6.323305987837252E-002
  0.221931130911800       8.878920110036456E-002  0.669379401044058     
 -0.381338373380474       7.104498400762201E-002  0.166543880434537     
 -0.254558547626721       6.366055656337261E-002  -1.02764661398517     
  0.978891285723691        1.67686503281518       0.211561585533905     
  0.466474996781216      -0.152122794763185       -1.57850319244632     
  0.768970310141488      -0.504769545610053      -7.183697476754094E-003
   1.18375757122655      -0.103940933849465      -0.542612367791371     
 -0.985473286659557       0.526489893671841      -0.317390561452288     
  0.364043912757432      -0.103797181681059        1.19261888260302     
 -2.171666953276761E-002  4.922008656078243E-002  1.316395725030648E-002
  0.202466418379142      -0.681382061717504      -0.428360503657718     
  4.004806494693083E-002  0.323921591651087        1.06112398956038     
  0.496671908313559       4.066004686059309E-002  0.831974805179290     
 -0.307391272681319      -0.415340098885255       0.149614237288591     
 -4.205297780859905E-002  0.258976535679665       5.618100632087428E-002
 -0.280636556071876      -0.425636330192038       0.412095360617588     
 -0.513105924007216       5.077985446697356E-002  0.164757672753358     
  0.218627477751980       0.296436297628080      -0.364133950178746     
 -0.354826794146011       0.179517274597928      -0.109482243622758     
 -0.141370131392934      -9.320056817960304E-002 -0.539813863067578     
  0.284927709486463       0.282096532565728       7.466470389038270E-002
 -6.620103972318943E-002 -0.252132054812720       0.126708609081957     
  -1.45712756128377      -4.479414655627912E-002 -0.147238853613921     
  0.815276282127144      -3.320264799139258E-002  0.661184148362373     
 -0.442523261270833       0.253769742433456      -0.111643641691314     
 -0.125656239951462       0.198452587825985       5.923427329131688E-002
 -9.234735376993772E-002  0.161430943855103      -1.660455953150730E-002
 -0.439533961277654       -1.16171174375854      -8.272128442584314E-002
 -0.359173685675838      -0.191364450460857       0.481673077011066     
 -6.611134870232230E-002  9.324163332950156E-002 -0.179588134131012     
 -0.285840099775100       9.460734387791407E-002  0.411286167223839     
  6.576081768679787E-003 -0.282618720284354       0.450888748271427     
 -0.214747841372730       5.691161358613746E-003 -0.361416356744090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.43894378934657       -4.99469259832393       -2.58354795430567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22689632172496       -3.98389777028962        5.91844609495004     
**************************************************
     Configuration num.     39
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.232318895298258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85194843628497      -7.082702763437677E-003 -0.131853350266637     
  1.516926072959868E-012   7.81631990192692       4.842065452561969E-002
 -3.503047067949783E-012  1.117890817614110E-012   7.81992124983212     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75653215174389        3.08833933670599        6.30102617514806     
   1.84592041330887        3.11154038139300        2.60968350927568     
   5.80170201499846        7.00316046042214        6.45225683549728     
   1.92557645449015        7.01888737855429        2.75056990937666     
   1.86679168119341        6.98583253041259        6.61216723098523     
   5.90928278019790        6.87810689605168        2.68584226449761     
   1.93312206249910        3.05752678882617        6.45720175095026     
   5.66588169989022        3.05363266826109        2.28808259695824     
   3.86839844053255        1.11065938374301        4.47205815549765     
   7.79495153510618        1.10993428672359       0.571731813946827     
   7.74561414518536        1.07045664942851        4.40320214167763     
   3.84638807677594        1.08150629426814       0.626119807037798     
   3.81798125197816        5.05924915810148        4.50564145015279     
   7.76438802173453        4.99133068196153       0.591690972730948     
   7.80066483857341        4.94934251840764        4.48677498183520     
   3.84744079586191        5.04092361464270       0.555013543561523     
   3.75630120813429        1.34850612728242        6.45105645606406     
   7.65453315122317        1.56037188651308        2.46263213671074     
   7.84183815509335       0.723902237022522        6.32656502665733     
   3.89911774601487       0.765759283102577        2.51457439723149     
   5.83886527234547       0.935599868788472        4.50227831636098     
   1.89868340786235       0.808221776159526       0.741389506140561     
   1.88403612178128        1.38176615557089        4.32781306285671     
   5.83533148422074        1.33998867194153       0.364251419720752     
  7.351655014623128E-002   5.23792645913830        6.57478859513395     
   4.14563508449014        5.19651624636738        2.55611090236206     
   3.70276177951360        4.80695707859533        6.48348790881068     
   7.54538293281296        4.65262113821278        2.53059291689330     
   1.87866673101151        4.88452808381068        4.31337246286283     
   5.89049223145090        4.79475310318943       0.379142704388763     
   5.77437512051583        5.27076812416105        4.57060016469280     
   1.94612328370174        5.18233935540242       0.928274864477573     
   7.68841161091802        3.00524316569934        4.75880515905772     
   3.61317804241969        3.04390690310461       0.821911046241923     
  0.149952574739699        6.99472250611062        4.34907856409548     
   4.11068482186280        6.97226547568889       0.305487042284475     
   3.63620775374203        6.99323506582418        4.82387787390024     
   7.63833404102835        6.95955240467339       0.849159808142686     
  0.154095038904438        3.04974513229799       0.327391806459258     
   4.12008525436734        3.10811156013798        4.30295287855086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.916137779459     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115197174181262      -0.118721779704507       0.291554711310991     
 -8.710240618637587E-002 -6.113539550780319E-003 -0.506835746416518     
  0.526511546352100      -6.750194138098922E-002  7.279559835382976E-003
  0.257255980315651      -0.283309483207953      -0.597637404795715     
  0.184656505403117      -5.224713570289494E-002  8.307324872802740E-002
 -0.150951183861133       0.269665279211910      -0.534705537105145     
 -0.297544688078392      -0.201399027838881      -8.084831096122339E-002
  0.198745906830434       9.316745668355922E-002  0.658617399090407     
 -0.441272341101058       0.371312618354121       0.172301451493554     
 -0.284342119198186       1.371309885436597E-002  -1.15831226903391     
   1.01887662240720        1.34130608108094       0.159482637419961     
  0.233782553822577       3.020389242846627E-002  -1.38550105448792     
  0.738730454218369      -0.455104196964683      -6.120338132843349E-003
   1.36596970146520      -3.503018846971855E-002 -0.442048535992970     
 -0.913527963045599       0.518063182049775      -0.335513553605925     
  0.589659391161189      -0.123020324435272        1.62200510705375     
 -6.803020579766515E-002  6.837761525596857E-002 -0.136148158632547     
  5.024501477221911E-002 -0.752212509891940       7.916869890186461E-002
  0.170162289195215       0.294010635774206       0.882461363898290     
  0.568431086482793       0.143134715061370       0.724654381092691     
 -0.712009259026873      -0.294038123216597       6.730932292469927E-002
 -8.645274957075343E-002  0.190039214578901      -9.030646720993329E-002
  0.262523607194374      -0.404984400327979       0.440324708914022     
 -0.257352512574451      -4.298526223822309E-002  0.231768830380600     
  0.238062025070559       0.233735228572273      -0.105921189237389     
 -0.493900370349210       0.209958789232661      -0.443696380041800     
 -0.237038842253479      -0.166986993789492      -0.845208952418721     
  0.247116491109695       0.318491234433657      -2.026341474643416E-002
 -3.514144280465146E-002 -0.151029600806185       0.247274949003154     
  -1.56404493748275      -7.686099970282777E-002 -0.245833096113420     
  0.922005353036917      -4.993385875253838E-002  0.782008654613034     
 -0.650746242818264       0.306280763885806      -0.194330610798629     
 -0.148908648957122       0.459968164590296       0.163515598919301     
 -6.691959591105901E-003  7.717373132881131E-002 -1.059868819095956E-002
 -0.275144035705823      -0.995834858419826      -0.185719591786784     
 -0.379303756343923      -0.138466670075998       0.446617335165509     
 -8.772348240993071E-002  2.683214066491581E-002 -0.170156280029554     
 -0.278802737015855      -7.979193388195470E-002  0.316837938803699     
  3.208171791712477E-002  1.183538222092233E-002  0.289857679870961     
 -0.258578436515215      -0.475618260298864      -0.174841083583740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.48893992187702       -3.06842124498793       0.102505066974743     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.54604115995319       -3.58885304705834        4.70579313582035     
**************************************************
     Configuration num.     40
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.232318895298258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85117968936142      -5.981270516655936E-003 -0.128749762218722     
  1.522315999433168E-012   7.81173281308914       4.905712251233477E-002
 -3.503608439089672E-012  1.119874775964822E-012   7.81452174040934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76298487540152        3.10190482041806        6.30145270394479     
   1.84552331708132        3.10503546915145        2.61081889606572     
   5.80900744057000        7.00798789703046        6.45805666726491     
   1.93177731460181        7.01802444934214        2.74500216888530     
   1.87633788525835        6.99149374815894        6.60719763379013     
   5.90219544621259        6.87497405162164        2.68999080063766     
   1.93387069367296        3.05763602575155        6.46009778706785     
   5.67001187641175        3.05514436351871        2.29028563189236     
   3.86856173326281        1.10468299155673        4.47475295703103     
   7.79367160388678        1.10885154347950       0.571442529808415     
   7.74421923605452        1.07722192702378        4.40127965022782     
   3.86062364437794        1.07508732876698       0.625524931048246     
   3.81844185220456        5.05844355786450        4.51048133256660     
   7.76561380559650        4.98587963218741       0.592221887662150     
   7.79146109666279        4.94327188783899        4.47889208992424     
   3.84401436800484        5.03560005649308       0.561074751416195     
   3.75881490527047        1.35088736107791        6.45932444942944     
   7.67324081308207        1.55628288169574        2.43967740163655     
   7.82205979935026       0.731510813161328        6.35006117032708     
   3.89696536703362       0.744614367208857        2.53336512930280     
   5.83758773384076       0.910371643334386        4.50989883623363     
   1.90146296172766       0.818229669836622       0.763608539724415     
   1.85880557969275        1.36149920264234        4.34009672049552     
   5.81654025169332        1.36027009203170       0.363224135302808     
  7.155181552341797E-002   5.24238711254915        6.55623234126445     
   4.15512977716423        5.19291541353816        2.57226385276459     
   3.71500290203135        4.80984311369297        6.48633045728959     
   7.56087848916196        4.64155907738251        2.53464832275219     
   1.87593402814515        4.85866999050014        4.30798200679889     
   5.87171566200896        4.79743152051809       0.400120947947152     
   5.78172493023123        5.27162295307108        4.57447555627370     
   1.94637899277906        5.17333626020865       0.942566829100922     
   7.67489751045371        2.99653773289311        4.74243725782557     
   3.60230335256631        3.04485340470422       0.822739561724028     
  0.124178636183946        6.96286871808090        4.35550103115147     
   4.11467928992549        6.96474864287289       0.325579688399970     
   3.63002582915700        6.99399195013473        4.83380426895058     
   7.64209116495043        6.96431760551120       0.879942283480117     
  0.153182713892155        3.03691322698882       0.340044567556145     
   4.12130536775754        3.12258235232964        4.27710583104055     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.986578610711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.003962775897689E-002 -0.158164127458559       0.268759935224242     
 -2.954320297833939E-002 -7.590966449817793E-002 -0.513695688836148     
  0.494900513653126      -0.143188595275115      -1.216415703586840E-002
  7.528232435535419E-002 -0.344294677581863      -0.453581791453320     
  5.266182457866388E-002 -2.883888763784315E-002  0.111040746528505     
 -9.954568877703271E-002  0.268210799281350      -0.525516437917524     
 -0.295134520739098      -0.184382307123833      -9.064782015481641E-002
  0.194075625034176       8.399823988057056E-002  0.638825901823930     
 -0.458595376407787       0.580778698124520       0.235102240984265     
 -0.299974107231355      -8.716352806399856E-002  -1.26223769505809     
  0.879356836396923       0.770885006187440       0.194936695359224     
 -0.112925850061737       0.199048789853009      -0.988166934637442     
  0.723764249188857      -0.399937430989578      -7.473793927089141E-002
   1.16406570317548       5.657898451153191E-002 -0.359953369318638     
 -0.722794472513358       0.544879268299944      -0.296967302003696     
  0.628993521194202      -0.134205565257699        1.76683708050410     
 -0.108877837714224       8.265031321981814E-002 -0.242494021946521     
 -0.118340837355105      -0.710703386781950       0.640736810288991     
  0.272288646848619       0.274470712807535       0.487233169312124     
  0.591063253125922       0.272134731374315       0.340368384068385     
 -0.827441410943497      -0.156676813391250       1.365970070909241E-002
 -0.109831369536484       0.141631592757502      -0.211108631347514     
  0.679529060327845      -0.321053862528846       0.423323500834545     
  0.122199364438436      -0.125513789895466       0.279773298025210     
  0.233379402815580       0.143700536365688       0.183689259321632     
 -0.578078981150660       0.230101800885967      -0.623482549614053     
 -0.320341806392200      -0.210463858884759      -0.877491326996635     
  0.156980413116323       0.307112016731225      -0.178173290422559     
  6.105899033143285E-002 -4.758589945383686E-002  0.354085507389985     
  -1.13933762107099      -8.174829688561815E-002 -0.292370309744989     
  0.718287143685399      -7.831337829415946E-002  0.804008032480211     
 -0.727376722595751       0.326341196988235      -0.277543784034336     
 -0.160276229932215       0.547888255077165       0.242575186292879     
  5.398570279658623E-002 -2.938229601300078E-002  3.999830602705345E-003
 -9.715447101185370E-002 -0.528213310950652      -0.229901709350154     
 -0.357740288636573      -9.162054744799807E-002  0.355806328680253     
 -7.442950991244522E-002 -9.188230816074897E-002 -0.160987663640458     
 -0.278127222960458      -0.264066825907963       0.190209631025713     
  3.349592163241694E-002  0.287391741266990       0.125105208312273     
 -0.274178412275294      -0.815710366041247       5.063553509168719E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.65902890148401      -0.795192676212690        2.58947556444236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.81902672093112       -3.06003192737048        3.25664664266343     
**************************************************
     Configuration num.     41
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.232318895298258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85053286913534      -6.482379508779319E-003 -0.125116005077711     
  1.518494513901149E-012   7.80812088827993       5.073887470525507E-002
 -3.503291721078598E-012  1.119095215583876E-012   7.80907099617191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77015360636526        3.11504792593506        6.30321909462073     
   1.84476771924870        3.09817409712811        2.61137163160237     
   5.81808225390069        7.01207287886609        6.46538601701438     
   1.93770078704119        7.01785756820912        2.73962919474947     
   1.88604312739847        6.99797124143962        6.60387478516276     
   5.89530237125941        6.87199773192541        2.69392906655000     
   1.93437362254153        3.05652715573272        6.46279447527790     
   5.67503506841383        3.05624009941433        2.29592122798667     
   3.86785074177951        1.09882274171522        4.47871185558429     
   7.79281709790380        1.10638524715278       0.568988726830825     
   7.74499859472902        1.08379643627441        4.40033194620385     
   3.87486052527935        1.06775628296413       0.623267986808153     
   3.82043915139498        5.05711092480376        4.51654524629487     
   7.76955439685505        4.97997316979067       0.593025124537555     
   7.78075187910409        4.93748732671978        4.47100020060128     
   3.84292929886492        5.02985875382513       0.572436347640040     
   3.75814758654245        1.35551863972933        6.46511465580643     
   7.68767701240996        1.53964963013632        2.42501849617438     
   7.80700824587897       0.741373468295439        6.38188739722516     
   3.90453425090083       0.725498861224261        2.55718399993932     
   5.82428658005394       0.881970887097478        4.51795943691891     
   1.90271239082400       0.832357913769191       0.781164161715043     
   1.84372795677962        1.33474224574039        4.35734098493589     
   5.79871173698136        1.37783383697632       0.366391226060824     
  7.213210912844319E-002   5.25014361897529        6.53888454384917     
   4.15623495004256        5.19263550807245        2.57934409442981     
   3.72311010878367        4.81031108818855        6.47809730872936     
   7.57809206273345        4.63404247428510        2.53759574904531     
   1.87311163833632        4.83159784254330        4.30569715906151     
   5.83662069848964        4.79887608348007       0.417652505048299     
   5.79947601365299        5.27184744138076        4.59128088966105     
   1.93637296860488        5.16882988647658       0.956643469167975     
   7.65731933819452        2.99542606401972        4.73028343576923     
   3.59259966978241        3.04596437595517       0.823694500818722     
  9.797084800563192E-002   6.92377314984462        4.35943989718951     
   4.11378054591908        6.95769058973601       0.353201431579242     
   3.62283336936354        6.99659998880293        4.84490787047289     
   7.64255431812348        6.96489231012625       0.913659201479790     
  0.153478955647261        3.03031629903821       0.355140205630974     
   4.11794596586919        3.12316667660733        4.25126682580591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.069896401506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.337823185583143E-002 -0.184053899672738       0.267690675070674     
  2.201516502258445E-002 -0.141183231471603      -0.518349886496015     
  0.432286538828993      -0.234399890423309       8.490783861300540E-003
 -7.332799362810602E-002 -0.406677183799468      -0.335243885678637     
 -6.071207126744430E-002 -3.676094415208937E-002  0.141126524214554     
 -5.379364312293177E-002  0.259495526797110      -0.498726691219264     
 -0.289541077740839      -0.138240048857058      -8.690453427085702E-002
  0.195708345144429       6.213606619403011E-002  0.593978605335524     
 -0.457733128105034       0.724204825825527       0.319115762051488     
 -0.300992369503305      -0.173311508395030       -1.20228054622445     
  0.530654827247759       0.186480580025448       0.264583221231850     
 -0.507656007939577       0.382976667822340      -0.540016991087703     
  0.693218114347473      -0.394759227908244      -0.234240259886219     
  0.742282705992219       0.157375742665636      -0.292617274979141     
 -0.418608740460432       0.552829668665686      -0.203654104344224     
  0.432732576063389      -0.154832476068924        1.58388501659647     
 -0.124132299928129       6.736772523897086E-002 -0.292319228818962     
 -0.246305672957315      -0.606110775737192        1.10795744109099     
  0.341444464021023       0.245291284363392      -3.662792638134539E-002
  0.546142239655322       0.379602383729709      -0.138294849874603     
 -0.563433908056549      -1.032191162145783E-002 -7.375678106010951E-003
 -8.958291484676624E-002  8.212639445381434E-002 -0.287352857359109     
  0.874334747713577      -0.194464403105774       0.375324062693933     
  0.505336721526903      -0.180819268880736       0.291196319484837     
  0.222063947989825       5.133599691098720E-002  0.443438403941723     
 -0.585597444894719       0.221806620926762      -0.613002971432010     
 -0.381298232700893      -0.224880132505653      -0.571899937577535     
  2.507553535254718E-002  0.252944919422863      -0.313194751383147     
  0.183784388037805       5.720103020119328E-002  0.432711845710226     
 -0.381428156823958      -8.612329028807758E-002 -0.306148271271031     
  0.287421030110052      -0.131121963188701       0.718171478349595     
 -0.655355639637836       0.318250790489727      -0.362687756495814     
 -0.137993599602748       0.425017136015737       0.280196677049854     
  0.102221602718018      -0.119334455796888       1.916562012524130E-002
  7.859995979849983E-002  0.133885187164790      -0.239904100624095     
 -0.302132562233876      -5.537039057653615E-002  0.206401113766922     
 -4.349406055469990E-002 -0.284033159121658      -0.155032036752696     
 -0.268079286094941      -0.363454574915105       3.798886696098337E-002
  1.407469638032781E-002  0.460906925399672      -1.514827964353311E-002
 -0.262521950044347      -0.892954007352819       0.155153266877836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.48452363952358        1.49548570956950        4.99251999303062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.64723271508148       -2.66233523051472        1.55935221667409     
**************************************************
     Configuration num.     42
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.232318895298258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85284169569573      -5.190666648188456E-002 -4.567332446227374E-002
  1.483601206492803E-012   7.77752120971320       6.261966465695719E-002
 -3.411265195952616E-012  1.202233961523169E-012   7.81320697076156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78472994679808        3.13362498983116        6.49301471327241     
   1.79214793565024        2.90242624821054        2.57521895989895     
   6.00407534868273        6.90079115180566        6.70878926212027     
   1.97321280570521        6.92157464392281        2.66845444622407     
   2.01944578545022        7.00513407909167        6.65391230500759     
   5.85384978845322        6.87356916860067        2.69891579950619     
   1.83796862292475        3.00341725220500        6.51871100548924     
   5.83034059333731        3.00575672904552        2.58611670202984     
   3.88693178469095        1.04480908662608        4.58579368929252     
   7.80187561914630        1.06259507790699       0.614273870745151     
   7.74646212963794        1.04615301686792        4.54205245751060     
   3.90861217268122        1.13015506058030       0.661225947520760     
   3.80676135074907        4.88824565091960        4.68741453768598     
   7.83448744388493        4.97399325090712       0.626846187895980     
   7.80534248446952        4.99833694138462        4.58337736946574     
   3.86887030312925        4.95414038285980       0.744206808631776     
   3.79638571842759        1.37593778173867        6.53076884440488     
   7.63917609317995        1.29350208211352        2.63193193200174     
  0.170729584959877       0.874706376172567        6.50962381661063     
   3.97337684712442       0.903655138693353        2.60906101023529     
   5.82683077077923       0.863099768525235        4.76544982654644     
   1.92509590197961       0.817961686219271       0.802866227561866     
   1.91434687662362        1.38383556836642        4.42351159446839     
   5.87818143764086        1.30918308425300       0.427280488847768     
  0.132207543401186        5.29014054720312        6.57460533563915     
   3.97951941628415        5.24775775374175        2.67269267409232     
   3.68222872422996        4.64616436442422        6.57537860755739     
   7.54477139785788        4.80976243520675        2.56667908094513     
   1.91860406451737        4.66533934935691        4.42797689087314     
   5.79737612623146        4.77612762683453       0.532963776092235     
   5.81752781257927        5.18707476855325        4.77115889132165     
   1.85852208752835        5.28370536547714       0.850447568366396     
   7.55616355027926        3.00863869118075        4.71885389490436     
   3.72378731704290        3.02548244330229        1.05245527487707     
  0.187400882856771        6.97218349457553        4.32375028034080     
   4.11041254419061        6.93258293152032       0.413870589445772     
   3.66994370059376        6.86794705940294        4.81365228627979     
   7.51471444485725        6.88765359470143       0.703820476001847     
  0.230478347710169        3.09401567928985       0.485334978830905     
   4.08585409592770        2.96215484025779        4.38990171044639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.959764114832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.905535384527180E-003 -0.469349988441651      -0.244408861021952     
  0.170781334948391       0.699121523251331       0.203817722926613     
 -0.755924764495368       0.123525828917789       -1.04602268945696     
  0.328891509943655      -3.363025554180169E-002  0.381403344896653     
  1.280838802419465E-002 -0.241638881506431       3.239060348728450E-002
  2.339732566293261E-002 -2.531650427483643E-002  7.752748963018846E-002
  8.681988265691193E-002 -0.137246515521366      -0.618192035098403     
 -0.231626428107433       0.218609669245529       7.179419126725635E-002
 -0.335771876761263       0.279913669138674      -5.591902776814531E-002
  0.233099735675353       5.713036846986182E-002  0.179040159664661     
   1.03119036725260       0.405778694673322       0.307445178380893     
  2.146227174422578E-004 -0.889335576642256      -9.524492332236448E-002
   1.13955760235474       0.960923123241033       -1.78416394139275     
  -1.08348968173686      -0.261280580912447       0.899171837671464     
 -4.920366893049109E-002 -0.932671097748689      -0.652295479688318     
 -0.581030019709020       0.511201254809501      -0.466082980811652     
 -0.442610812935256       4.044019972095269E-002  7.630414842482660E-003
 -0.215557198029078      -0.162383466716397       -1.36176829641235     
 -1.550817926173306E-002  0.194363121001740       0.397381426250054     
  0.383773061307094      -0.572066355411220       0.286337655400198     
  5.401158195224910E-002 -0.333051570644787      -0.134052314842363     
  8.566468425202289E-002  0.367654476762419      -5.628224506017016E-002
 -0.251442499908518      -0.563065643555120       0.366706492805690     
 -0.390991067538024       0.223362720412972       0.247060943314245     
  0.147833084535472      -0.237711366363040      -0.809499810328072     
  6.771247252957918E-002 -0.104533979229309       0.233076002692846     
 -6.789322605046796E-002  7.081683596824728E-002  0.887206432418162     
  0.322379814174204      -3.072187966443032E-002  0.666827904994241     
 -0.878257502665718       0.202860359029805       3.457605580068455E-002
  0.578171677558592      -0.230902320003155      -0.127541017625629     
  0.116653240622679       3.687700059083163E-002  0.141954600987795     
   1.23318739927426      -0.187961851131245       1.807302770870251E-002
 -5.857241137154993E-002  0.295011333769914       0.344256658785151     
 -0.207593639179735       0.358937495525940      -0.316260232567482     
 -0.206812053408507      -0.221543401156660       0.280715744353660     
 -0.226790314537377      -8.536060093950210E-002  0.302709686473976     
 -0.363814681648949      -8.172229822045229E-002  0.173859005355398     
  0.242269881021607       0.590586803942642        1.19771912489384     
 -0.233879922488692      -0.520699604795605       0.159705611300072     
  0.333843776533480       0.680565018819523      -0.134250921011278     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.29385805313832        16.5462837319129        18.3301684163686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.39460711505027       -7.08423185651852       0.245114667164796     
**************************************************
     Configuration num.     43
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.209695604783651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83845285105919       7.688836737662603E-004 -0.129054997396866     
  1.447401789962792E-012   7.91337489123472      -8.879270831620983E-002
 -3.400712712971226E-012  1.212978944361291E-012   7.81012120835516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76420688628755        3.32767633852483        6.32442330919465     
   1.75861349062812        3.11216520861880        2.65622580167001     
   6.04573199911786        7.13952360077865        6.46117729462651     
   2.01257135463245        7.12999191888072        2.72516487978822     
   2.03196017781721        7.12270605270582        6.60886452996958     
   5.87287144371695        7.04459854267759        2.68051171975844     
   1.80223830274732        3.14792035550938        6.57420674329253     
   5.81974970816149        3.12649628316296        2.55016732700549     
   3.93079384589288        1.18250744471658        4.60927717614303     
   7.78957071589872        1.24996027620926       0.597575781656693     
   7.82433702400359        1.18310889193888        4.56763010519731     
   3.93191506549832        1.24777043282031       0.643010040444667     
   3.89139037419754        5.13001629799920        4.52905922154813     
   7.77363384010611        5.21913372461484       0.657104631172019     
   7.79702285982857        5.14687358947462        4.54765754168528     
   3.86586133957904        5.12249734912717       0.612102299870420     
   3.65738483971980        1.50149544475085        6.52942595651523     
   7.56147982200309        1.36207886656180        2.60903240482762     
  0.227680542547664       0.988669316203265        6.66221591948705     
   4.14353698765329       0.939802134395551        2.62043047387644     
   5.89382818935996       0.975394186264245        4.80030571834482     
   1.97120640715958        1.16837969498408       0.873048486722066     
   1.95016246481774        1.29107253946205        4.48550955173405     
   5.86286158996829        1.57621731936323       0.394932935033049     
  0.286468934687649        5.28945287278267        6.62730096244619     
   4.11416475901193        5.35912666161774        2.54046114361631     
   3.70973608590641        4.83645242432568        6.45271756644751     
   7.46929092738488        5.02259437915093        2.62328224815618     
   1.98309839521938        4.84946293482763        4.40035026458793     
   5.81866203408206        5.08525940884012       0.345614605487236     
   5.85027790104762        5.32302369859101        4.84177840974472     
   1.88876781479555        5.50576167765578       0.904918352529549     
   7.66567453788886        3.17494102295181        4.76550022437437     
   3.72063916963370        3.19228980786085       0.913487807150486     
  0.197721048538347        7.11401885636363        4.50212614184332     
   4.09735108958570        7.17126930894092       0.199724918966620     
   3.75713491822006        7.09085182804306        4.74481173653066     
   7.57284030816142        7.16744857341098       0.742824206221032     
  0.119484797809830        3.24487885825724       0.672571712742063     
   4.16479191969931        3.15537588718658        4.41255331816293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.976942805628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.068407967583053E-002 -0.677592025889738       0.894140384007298     
  0.378161575757636      -1.833856376794115E-002 -0.131578503929195     
 -0.346295052490260       0.122247077475652       0.465859949084733     
  2.685203874804376E-002  0.332858537439327      -0.134280016120211     
 -1.663065462496928E-002  7.765620458101007E-002 -9.390562126166205E-002
  0.271914670875224       0.481768979432920      -0.213321531614837     
  0.228932319677398       0.138698301214463      -5.042500402543453E-002
 -0.240772917626659       6.542028529756938E-002 -0.322865603669606     
 -0.172593737169652       3.206489539132301E-002 -6.989614660420623E-002
  0.129638283745938      -0.260493861455086        1.15551167265179     
  5.505057157613159E-002  3.688259401023027E-003  2.044195740407580E-002
 -6.905209616348640E-002 -0.562406925438536       7.910538612363698E-002
  7.540534162690306E-002 -0.126984813197134       9.788503304920743E-002
  3.716439947952133E-002 -0.383221964975088      -0.564762787362303     
  0.827092732573760       7.912852312340254E-002 -2.588556953700348E-002
  0.229599759678705        1.01481366450847      -0.240155952439819     
  0.247658574460836      -0.151060452577476       2.847112146342975E-002
  0.222061628968625       1.547601198981046E-002 -0.139979623144296     
 -1.932657615792477E-002  7.897256915107652E-002 -0.760539755520399     
 -9.874744599360938E-002 -4.569432689693394E-003 -2.169038578680790E-002
 -0.363529193256607       4.827665185338215E-002  1.204893768595393E-002
 -0.450756250550012      -0.568370434569369       0.473715485510008     
  0.129984029121645       0.374078882755559      -0.482519264934779     
 -6.924371194776424E-002 -0.350756444942392      -1.955492634939382E-002
 -0.257030415983060       0.153188374523528       7.516691783233727E-002
 -6.264913412706534E-002  8.295928643193208E-002  0.566416230923924     
 -0.461434356118207       0.108894778340192       0.622974955277265     
  0.261267792452969      -0.103855102257575      -0.505016316690677     
  -1.02745982614759       0.346390943844745      -0.254968837794003     
  7.501594111214069E-002 -0.339599530478238       5.270415012636948E-002
  0.283716231997844       0.167670214060241      -0.433591875244254     
  0.571731590154467      -0.511813025830997       7.297230440138150E-002
 -3.106951027792194E-003 -0.274393533856716      -0.251226675578500     
 -0.235457496384516       0.271217083656119       0.287294135953882     
 -5.932554436430423E-002 -9.860653096093668E-002 -0.184816696275484     
 -0.128228792472624      -4.414546648006201E-002  0.620587245940533     
 -0.159225470565537       0.309574012369875      -0.110701357158477     
 -7.466342693022820E-002  0.596749224768435       0.161240620327611     
  0.299765278800443      -0.236517549897253      -5.306027818686274E-002
 -4.779717044699990E-002 -0.189960211260954      -0.616314522072002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3239258720406       -30.7441657915396       -7.23055019605803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.308135243873318        11.4717089481118        11.8413119950138     
**************************************************
     Configuration num.     44
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.209695604783651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83574232570453       5.690773285257401E-003 -0.130158565309848     
  1.447338151982350E-012   7.90823356939275      -8.781895669421254E-002
 -3.400787437174722E-012  1.208099855953446E-012   7.81321971857622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76276306012170        3.33192722412356        6.33297085199762     
   1.75477375844599        3.11500687558930        2.65779776385578     
   6.04067134062408        7.14218234384558        6.46157839704192     
   2.01230739970377        7.12470914038578        2.72829268288351     
   2.03277487680944        7.12171141046382        6.61330160165631     
   5.86724256641698        7.04952094948457        2.67767216097592     
   1.79539783710761        3.15121784544443        6.57482846399958     
   5.82204400398334        3.14136762147949        2.55969276983359     
   3.92263853003544        1.18462471522930        4.61382288267670     
   7.79151054124469        1.24886738718164       0.597223316891860     
   7.82657884697177        1.19125135461168        4.57490628253747     
   3.92802939108894        1.24935373814371       0.639723890066879     
   3.89599060708566        5.13435508900377        4.52955683144301     
   7.77163463002331        5.21224852467317       0.647932850348885     
   7.79017977794325        5.14437847857266        4.54892323408407     
   3.85785450184891        5.13269940460107       0.608191643629238     
   3.65508106883611        1.49012471304571        6.51709733058997     
   7.54444753859529        1.36895377522775        2.60112211705524     
  0.242385457810566       0.974430820920258        6.67599789532081     
   4.12779564884601       0.964677511295742        2.62988127835954     
   5.91074804483568       0.983955446922442        4.80259278155118     
   1.98227875086959        1.18105688866996       0.874973267235884     
   1.94242721952313        1.30275421529587        4.49311576795620     
   5.87904878169039        1.60329477117206       0.400495542170992     
  0.285796275725319        5.29584769433303        6.65444829232559     
   4.12309313531049        5.35910225966719        2.55351975166763     
   3.71588695543265        4.83609872108481        6.45558426709438     
   7.48037513073383        5.00191764615999        2.61693000971817     
   1.99394195332060        4.84886370487385        4.39673134455984     
   5.81604038235774        5.08189914823400       0.349027548466970     
   5.85753070886442        5.31841869958644        4.84601947922754     
   1.89974953099477        5.51641475551507       0.928727805317182     
   7.66630854142295        3.17487855933198        4.79326372914910     
   3.72988307411553        3.19430103627525       0.934692129365739     
  0.199527581716730        7.12960101588330        4.51046412350986     
   4.09507378939912        7.17545693961039       0.186148131779977     
   3.77337897836320        7.08731815496687        4.76171983624070     
   7.57827349111642        7.14737791472937       0.750685163260122     
  0.131617020995175        3.23915350667500       0.680765853192343     
   4.17262754326938        3.14785242097247        4.40769834792403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.896335039739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.022809157226935E-002 -0.706860752371531       0.881709960388633     
  0.427193338692932      -2.024151065538172E-002 -0.139090717792985     
 -0.298840496053101       0.112864891947826       0.449095541167689     
 -2.274289098451551E-003  0.377115934612322      -5.249652207394610E-002
 -2.839272256553594E-002  4.298833893883855E-002 -0.127028361322634     
  0.335671137717657       0.503457701636697      -0.196392177398869     
  0.322088981854740       0.114287157987444      -2.593110335917123E-002
 -0.309681507352995      -2.684166714393052E-003 -0.386165643709975     
  7.679639450986957E-002  5.793703606542136E-002 -0.223435890252304     
  0.154964507454292      -0.178656859979582        1.26302681479298     
 -2.056652392022317E-004  2.054026324611703E-002 -0.112479161551390     
  0.155393297648789      -0.337465897012335       0.120027270962262     
  8.485972655615413E-002 -0.322879211674367       0.152181999874618     
  8.090953055384846E-002 -0.326356878805666      -0.262464725605950     
   1.06194542182757       0.262178280644822       3.555824363939018E-002
  0.415527206836595       0.766106038738800      -4.314798243273044E-003
  0.241463169484506      -4.917072858628383E-002  0.410749459267513     
  0.331672378321877      -2.529907278508157E-002  0.113603529775023     
 -6.355554247400486E-002  0.114823379482072      -0.951274493161278     
 -2.753245578846445E-002 -0.184918170303790      -0.196059521425224     
 -0.761967773210505       3.062093525276537E-002  3.802177771293379E-002
 -0.589002820259152      -0.639336376919897       0.465551889076157     
  0.314710214666708       0.351174469962531      -0.512035428795658     
 -0.358172250019772      -0.510693433558728      -4.284238378923086E-002
 -0.219638831688817       0.100638209878873      -0.408020299496695     
 -7.998282518633457E-002  0.126386790003971       0.314521453741733     
 -0.516136281063722       8.495883721899999E-002  0.652430664644211     
  0.248775663368403       6.245475217303582E-003 -0.284191753495149     
  -1.14950626048009       0.375018251677756      -0.180823055759641     
  0.102924928201750      -0.302425938863908       4.239603119488392E-002
  0.168200087032065       0.198577272413043      -0.435165132028105     
  0.379464623670596      -0.614170872107263      -8.270994722327761E-002
  2.920991222779102E-002 -0.136431196184668      -0.305193151517917     
 -0.252975997075490       0.377950606443405       0.132480327129826     
 -5.723195560995398E-002 -0.520867992425805      -0.223829067166223     
 -9.289579572293646E-002 -9.337267255456648E-002  0.717132789370536     
 -0.200911246870010       0.367675121319071      -0.154131924076810     
 -0.118077597120310       0.896285739822399       0.173522153702396     
  0.331558976003294      -0.312360501263064      -0.140813112184182     
 -9.429408649418279E-002 -5.887657436545793E-003 -0.501704826178132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.48371553273757       -28.1298659609764       -6.64471323159298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.342547837453457        12.3891167046864        9.76422261752456     
**************************************************
     Configuration num.     45
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.209695604783651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83230894037914       1.144629053755501E-002 -0.130699282946143     
  1.444093832439811E-012   7.90221929770149      -8.583134848464645E-002
 -3.400411278711994E-012  1.213714970098294E-012   7.81626025767898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76061883834960        3.33455784381845        6.34416329556082     
   1.75153663276270        3.11747714771706        2.65904299366708     
   6.03403721785917        7.14560670014413        6.46464784816622     
   2.01163039243626        7.11908863872558        2.73202529399888     
   2.03315366238169        7.11982028744894        6.61838117456392     
   5.86295426612162        7.05577049233649        2.67529025014518     
   1.78931958351251        3.15518674383859        6.57632231319569     
   5.82225564814279        3.15629667576549        2.56866671765460     
   3.91464053573089        1.18709021955452        4.61889286602757     
   7.79287664309903        1.24742053581835       0.601074935085599     
   7.82825775829800        1.19952061012723        4.58229635282253     
   3.92423599499701        1.25127926854970       0.637636528129179     
   3.90079034568524        5.13766047148669        4.53191564509138     
   7.76993308460274        5.20465482666713       0.639519268699909     
   7.78459890271880        5.14055684849484        4.55109988028834     
   3.85027697767790        5.14411018992427       0.605577094238991     
   3.65349746652614        1.48008466744249        6.50985097074006     
   7.53233057564895        1.37516344532776        2.59825246062599     
  0.258523017213826       0.962721404266241        6.67747808525073     
   4.11247842195100       0.986573203701091        2.63792072247982     
   5.91455187363459       0.993760237432392        4.80739231012495     
   1.98563835739047        1.18354072313403       0.883682028697068     
   1.93948404227425        1.32011915468981        4.49422203845791     
   5.88984726439107        1.62236902764823       0.406364179351873     
  0.281625663604066        5.30472150009576        6.67472564060230     
   4.12995342442529        5.35982831506171        2.57098768545191     
   3.71273089818919        4.83839405178309        6.47089655626849     
   7.49374438334064        4.98348602917350        2.60865734824622     
   1.98715948275779        4.85208441009603        4.38980673969496     
   5.81502175333467        5.07361178788653       0.354741967326801     
   5.86554572136282        5.31749169898001        4.84580633707015     
   1.91634493407929        5.51695592077769       0.952755758946221     
   7.66560182169456        3.17272594436240        4.81716075815659     
   3.73444474254101        3.20045618793185       0.958486633693191     
  0.200371292021697        7.13817985283225        4.51478247928332     
   4.09026993714637        7.17729017311161       0.183176982255834     
   3.78741923275964        7.08723580777034        4.77828947547934     
   7.58052400025584        7.14120722476682       0.761789290437645     
  0.147484080665436        3.22735412681634       0.687468689764235     
   4.17743796912981        3.13920756100364        4.39743732241391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.878163973979     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111498649149777      -0.719640504493511       0.830957565507883     
  0.483297946134323      -1.290236164466362E-002 -0.144346587684647     
 -0.247896051910734       0.102504269353438       0.429094256345362     
 -3.053575995079887E-002  0.413579035806376       1.485229389836614E-002
 -3.402144060035655E-002  8.265316496707508E-003 -0.150338099612767     
  0.383727960712779       0.512240655773686      -0.171281657685472     
  0.400803850527829       8.047871779083131E-002 -6.388696690123754E-003
 -0.352809488679214      -7.006475594679974E-002 -0.453602067349605     
  0.254728453326461       8.534461545796704E-002 -0.399292853693652     
  0.186880001029407      -0.132030316651814        1.16542428783559     
 -9.906298272595462E-002 -3.514749024764521E-003 -0.256328016897270     
  0.253495291954993      -0.118532433919968       0.223180236658373     
 -8.067431001029549E-002 -0.482323662127070       0.266695571511506     
  0.133751940602244      -0.192066298751440       7.453943466521487E-002
   1.25308656999484       0.409223852746011      -8.341995938609027E-003
  0.616895590913496       0.518672789045464       0.314639698632887     
  0.208209826266374       5.606438995415456E-002  0.705186327168605     
  0.386224577666789      -3.958723096537428E-002  0.251643244316486     
 -0.136750036481351       0.171944161336438      -0.807920750285957     
  4.574137332966527E-002 -0.339057635248819      -0.320546200673826     
 -0.862661639489222       1.403006809614197E-002  5.479416412873106E-002
 -0.612815715967711      -0.680743428645915       0.422658374730779     
  0.366540848597355       0.301404103328216      -0.506066243078272     
 -0.552105932017224      -0.616350079346918      -7.490815761358038E-002
 -0.161556770346934       4.444806618311827E-002 -0.787985006410015     
 -7.923602698392296E-002  0.166389876900837       6.806814303943358E-002
 -0.522300336924376       5.536519168392406E-002  0.437530333648066     
  0.213413712689582       9.375831958057831E-002 -5.259876682433753E-002
 -0.920430551629730       0.406460185649311      -7.016988393109785E-002
  0.131584245001883      -0.246844806476206       2.620459038566456E-002
 -5.410027626320470E-002  0.197214289144373      -0.385400918985989     
  7.220748030119013E-002 -0.661450921029704      -0.244134163133094     
  2.611545040783959E-002  1.722001458648680E-002 -0.335857329697066     
 -0.257807793103987       0.375901630601545      -2.919544467561061E-002
 -5.581149621786331E-002 -0.803895711763499      -0.250039787378823     
 -3.513347999979542E-002 -0.125215777037513       0.755855635131846     
 -0.249897714505878       0.344727469150162      -0.175045908295492     
 -0.133254125211920       0.885568384571800       0.156181493766882     
  0.324722188008909      -0.239619375609320      -0.234940512442251     
 -0.151908106403898       0.223962623215950      -0.324527990983188     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.64546717983554       -26.2170835581797       -5.80458932306423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.27500089230004        12.5496878455233        8.02673197429416     
**************************************************
     Configuration num.     46
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.209695604783651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77995481612411      -4.403271944941780E-002  4.884855754799021E-002
  1.417434258174102E-012   7.84315576922181       3.764121804042150E-003
 -3.414792218102301E-012  1.449006385624108E-012   7.79251853963600     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77537235042352        3.38233768266916        6.53261656842535     
   1.78454206945624        3.25911959914073        2.70922445093214     
   5.98857040162931        7.24869211889795        6.72088121431282     
   1.98260471347907        7.26683289651545        2.83085166455735     
   2.04814309026717        7.23845876816614        6.73140369942479     
   5.83850459641853        7.10809168202500        2.93753051992957     
   1.77427305628171        3.21934058558832        6.73109570362155     
   5.78062651612176        3.19847347880632        2.69276237997392     
   3.94572207485099        1.34960700354718        4.72641667561927     
   7.76212910507463        1.26781665623086       0.884198931159055     
  1.756406015951570E-002   1.26814099283051        4.70857050315561     
   3.89279183036211        1.37547440036981       0.835962798812233     
   3.81151314929058        5.23866529863800        4.76343976843030     
   7.70199641010699        5.19952248975914       0.845555035536825     
   7.74106331026705        5.13970107814248        4.76663247092735     
   3.87380694641519        5.24762537718815       0.823319549829173     
   3.53584697716094        1.64524231060571        6.68569034456692     
   7.51534397311509        1.39868632597713        2.87111951520205     
  0.209774227383563        1.11501433419692        6.68537231619832     
   4.10285029496921       0.959999321167834        2.75422075245774     
   5.87513611713258        1.16015339261130        5.00332735272179     
   1.94458214005526        1.03679713059989        1.02336156275637     
   2.00781741192140        1.51646281541173        4.49337279231409     
   5.84518744807552        1.64817052338876       0.465973296394474     
  0.225494739990044        5.34707570055243        6.67583126106580     
   4.06974206184714        5.45582319001397        2.76367020361083     
   3.57170625206004        4.85619862191878        6.66151652934115     
   7.37483603161861        5.09070096398697        2.81114319799542     
   1.91052409821493        5.13855925271365        4.41653632822636     
   5.79516273141432        4.91475547007182       0.531626984182768     
   5.82387342451751        5.39095451240996        4.97488326461991     
   1.87177980645825        5.40160936808323        1.05675367063157     
   7.65643006842756        3.22343656060741        4.98291764129310     
   3.66107926161320        3.30974376076219        1.17618784789621     
  0.109501109639049        7.16968855732141        4.53603195612584     
   4.07653760606362        7.19852628285483       0.537285172468868     
   3.87129282813532        7.20312359892421        5.05872019362493     
   7.45034307548525        7.15047413334767        1.00210576696644     
  0.182393359707099        3.21962109424235       0.697232188895280     
   4.16218458966522        3.27686120825920        4.49160768912061     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.960205475938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.438570543698441      -0.731249374390518      -7.973071301342656E-003
  9.659722049209173E-002  0.324854455543316       0.269525546324319     
 -0.311883312627420      -0.276782224403539       8.304347918008571E-002
  0.178441336922600      -0.545602368367009       7.072762959594014E-002
 -0.139183693009153      -0.184371159256875       0.193156856794263     
  0.266060228725053       9.641876261074600E-002  4.908533017567393E-002
  0.155908331076520       0.277265592499886      -0.616964714495173     
 -0.128472437023341       0.251447055173841      -0.298288615785672     
 -0.543417469621044      -0.364398984421401       0.398066843045558     
 -0.546389894142547      -0.593011060230936      -0.190189725988333     
  0.211654427603942       0.909649101728599       0.881018969037124     
  0.313960169454437      -0.646983707256424      -0.680250774522802     
   1.11698404788907      -0.425992495155770      -0.783049546689803     
  0.451872011324214      -0.179140732613371       0.570910135715376     
  0.484951939496511        1.07734499257653      -0.255854694901985     
 -0.613079249729434      -0.265447026241346      -5.563317895013073E-002
  0.786481325587040      -0.506468457863940      -0.169591763947092     
  2.219144532396618E-002  0.140484220963058       -1.22005776406565     
  0.396240267649007      -0.156509573545510      -0.166663265946805     
  9.953409446135145E-002  0.492406141171047       0.407627518147373     
 -0.301720165071668       4.331270029891582E-002 -5.148106075542509E-002
 -0.229605569967610       0.278794363724611       0.127249966197258     
 -0.557190066735057      -0.287698916223889      -0.206730017134095     
 -0.515765012762326      -0.582581011300047       0.732352000025337     
  0.106782213387461       0.275457526277736      -0.479110710406091     
  1.179633910853240E-002  0.192992927493479       0.303029643977517     
  0.197988205496251       0.579573781045900       0.400396381736099     
  0.374979209399547      -0.470239284949088      -9.792564437850680E-002
 -0.149611563670878      -0.161518138853866       3.853743444254861E-005
 -0.356269105499070       0.570298648791253       0.475589546158111     
 -0.632357672001551       6.638713461797023E-002  0.287473064523894     
  0.439851672574042       0.339121206456845       0.175437821719468     
  0.192466495186688      -0.600752596655940      -0.338189317592534     
  2.640170893450955E-002 -0.525704496494964      -0.102902229998907     
  0.242829886271912       1.814499294152080E-002  7.417127164066140E-002
  7.444042047904030E-002  0.269574646151712      -8.935118598049947E-002
 -0.487609891536075      -1.137133970461140E-002 -0.182798553885051     
  6.325771392148921E-002 -9.397534411505724E-002  9.075676526114637E-002
  6.392587161305328E-002   1.14478665477773       0.507367769340327     
 -0.424066002292857       0.258894068685137      -0.105056159394994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.9631696023228        6.51815867379806        16.4236011694033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.87567776207176       -5.14046005973705       -9.57612287765488     
**************************************************
     Configuration num.     47
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.209695604783651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77592468715316      -4.517285859538490E-002  4.494258806282288E-002
  1.418033431937393E-012   7.83799647632157      -2.147701273257071E-003
 -3.413856735775227E-012  1.450481803955345E-012   7.79134697482677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76566799990640        3.38036596673757        6.52302139075887     
   1.79059518430461        3.25416379906246        2.71200092569207     
   5.98293064214084        7.24872954831234        6.70467375625286     
   1.97826138781778        7.26839150803656        2.83332572447724     
   2.05399680714970        7.23578833086100        6.72273030792218     
   5.83680619309806        7.10344295706395        2.93192777049897     
   1.77364538687215        3.20847777122329        6.73675609233678     
   5.76732765794129        3.20088375700619        2.68185286608616     
   3.93984216390867        1.36729058428689        4.72831538447556     
   7.76180239807358        1.26490289432026       0.876506002549681     
  1.776942299158051E-002   1.27327919869403        4.71120063576912     
   3.87986557075645        1.37111364141927       0.830868291953082     
   3.80459264181733        5.23774179967597        4.74870641577859     
   7.69976748637592        5.19403668019452       0.844386777090428     
   7.74647380652765        5.12404521597404        4.75568062387786     
   3.87794810044183        5.24586916277509       0.825019895385040     
   3.54217674464385        1.65439446032799        6.67647384208054     
   7.50030893862709        1.40840313108175        2.84941255217178     
  0.233287146891754        1.12728656520497        6.68247774165922     
   4.09699125393971       0.973991082765745        2.77074297798395     
   5.86859271834406        1.16708853577678        5.00492329620189     
   1.93804932980288        1.04295109955782        1.00978691243285     
   2.00204899293712        1.49989743155106        4.47841673232622     
   5.83088191638156        1.64333805616701       0.437550767886668     
  0.244316530468560        5.35820625894291        6.66306993645084     
   4.07430204740242        5.45676606695657        2.74623571237162     
   3.55081152970672        4.86271718284067        6.67265685412576     
   7.36696408759238        5.07652240809781        2.79840896550466     
   1.91990773484943        5.14398408588313        4.41844251674126     
   5.80234729943654        4.90773963842877       0.528351555607654     
   5.81481997912935        5.40464614099137        4.96770242957895     
   1.87517124890829        5.39796107809224        1.03136862041120     
   7.64095354876402        3.22644971341923        4.97084247013004     
   3.66458326325155        3.31971569854023        1.17537968110069     
  0.108929004696511        7.17089805022159        4.53281936882217     
   4.08202659220600        7.18301051543047       0.521566818203589     
   3.88588701298866        7.20128349471662        5.05377224553624     
   7.44634623481438        7.14705638302853       0.976672248727076     
  0.161577301126913        3.22775797883110       0.694303285628497     
   4.15750494278335        3.27817584142251        4.48398869407671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.944373816284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.443628280335144      -0.641028286368056       2.902282752200493E-002
  4.295588485650235E-002  0.324096472197288       0.187128661507874     
 -0.253995576758688      -0.295823704796897       8.452601798960914E-002
  0.192434838794629      -0.530536383709836      -4.275507148510434E-003
 -0.147291198728546      -0.268026410434857       0.158806041112503     
  0.277894054506061       0.187607498360731       5.864352089105385E-002
  9.955825500413219E-002  0.416564300661782      -0.563603641581483     
 -7.039632926127887E-002  0.178545052417042      -0.338178559768111     
 -0.407904299509028      -0.771855538051956       0.400217198537956     
 -0.829720363743694      -0.419475029369083      -0.273904291801738     
  3.959725326947362E-002  0.888564289162032       0.600558880685356     
  0.612041606446648      -0.538468518695406      -0.569355728318550     
   1.40014687738458      -0.360048479212850      -0.351263485451068     
  0.538628312417024      -0.105238488817318       0.211270935286239     
  0.196291416850910        1.53042784642984      -0.179583054319160     
 -0.671752669105221      -0.264390190490625      -0.376479388229828     
  0.705357192238782      -0.516921367650625      -5.974221063573893E-002
  8.828152418085654E-002  5.416167376203876E-002 -0.813348276310662     
  0.300616295362103      -0.173618651638235      -0.240482251901329     
  9.272585134476966E-002  0.423225140877201       2.804151706850980E-002
 -0.238882935859794       8.738363903647385E-002 -8.871629226338329E-002
 -0.171083756594647       0.216231322752126       0.246296319921956     
 -0.523483554045594      -0.189034016048100      -0.182883239568809     
 -0.373909640755388      -0.642336830370996       0.852295955707475     
 -6.397547455317476E-003  0.179495467684944      -0.305737490811016     
 -1.971364868454889E-002  0.199307219753016       0.600681756708666     
  0.334486397250548       0.559529449479521      -2.022924328444698E-002
  0.442128486113458      -0.377688897295648      -4.748497003591676E-003
 -0.446049213872582      -0.223982464931822      -0.151791391026529     
 -0.517737786891097       0.598634152817394       0.449566394354641     
 -0.358628169624726      -0.100902496372580       0.235189053849808     
  0.446476935243074       0.382015370771525       0.370842136371241     
  0.270931660507627      -0.788674945828627      -0.302012482802542     
 -3.717369930416022E-002 -0.792032687699414      -8.049577981551848E-002
  0.242304264760330      -6.680587924521383E-002  2.117734588881486E-002
  1.869112893173615E-002  0.503454532313798       1.023160318657111E-002
 -0.586178167624708       5.973214744323835E-002 -0.217199430974323     
  6.915604582406482E-002 -0.107414376497882       0.201066595504071     
  0.174649322267719       0.954938068784139       0.488701923735706     
 -0.485085049402659       0.424239125162831      -0.103562605763021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.9410712959371        10.5946217741890        16.0945390076229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.28982122042678       -3.61729519554335       -8.78718717316768     
**************************************************
     Configuration num.     48
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.184236944553000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80636849199990       6.272572203850882E-002 -6.507380098107714E-002
  1.593289509538462E-012   7.83591142554141       2.985095999874967E-002
 -3.661540881917001E-012  2.077593613587639E-012   7.83856160864829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68370383557855        3.54429691623556        6.64239430060390     
   1.78615784160391        3.52183459336458        2.74527980404766     
   5.85124998100910        7.37070889684009        6.78501579858927     
   2.13804317349059        7.38839308218549        2.91806250028402     
   1.93365110284281        7.31101535859245        6.88198298785584     
   5.87741801619367        7.36028243691688        2.79703128577372     
   1.89499670881599        3.39302634231942        6.63506683680609     
   5.76996278048790        3.44526586795481        2.75132042180903     
   3.84053276498005        1.45041018980501        4.75535242890365     
  7.569708989031365E-003   1.48137496063842       0.836679378410499     
   7.79614707605572        1.50119994868390        4.65794478150697     
   3.85936388454033        1.46192854270262       0.840100153247338     
   3.80164996118951        5.37566352716723        4.80787011423588     
   7.78235955638334        5.40056371227652       0.803182538029706     
   7.71193919185590        5.39983885332842        4.69593593554510     
   3.81509147333183        5.41604300721084       0.822739123544049     
   3.65449980409250        1.60843412113017        6.71751209060495     
   7.53474959973927        1.97807683614906        2.71126167323759     
  0.194044986292510        1.24594302213198        6.72232953970137     
   4.08416899443158        1.20974037928982        2.79194720803224     
   5.82928890917653        1.17987943905002        4.88603924565390     
   1.94310856853530        1.33390354798840        1.07674648186080     
   1.93550428588763        1.75393915857234        4.47142694117979     
   5.79420098839041        1.75282019357295       0.594002760788840     
  0.181187334942639        5.59004492805069        6.70566074401575     
   4.01044473568775        5.54687835912264        2.80180086167231     
   3.56725102806944        5.23758105567450        6.73502713066260     
   7.51268951530437        5.22632588102288        2.77587667297411     
   1.88676425273961        5.15239822334849        4.62325674395691     
   5.82089031649881        5.20265288902747       0.489087398916637     
   5.78411192813584        5.68928250883201        4.93328512110215     
   1.89079513916254        5.51278554998858        1.19002361489588     
   7.56810428514711        3.45839095189309        4.96503847322890     
   3.74979314543132        3.46887232477571        1.03597158960864     
  0.171061165120976        7.33636744607090        4.52824805541498     
   4.05449189354800        7.38440026816893       0.621876097060994     
   3.56455511225921        7.34626005434858        5.00587835887442     
   7.63928982471029        7.43442942494335        1.03864223370494     
  7.296833760853866E-002   3.43304448356371       0.543194770710666     
   4.15584526949063        3.37971780433702        4.64609348470978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.077060362481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.377182437598424      -0.776700628137665       1.242100134332101E-002
  0.318803394847283      -0.308684324623253      -0.130456448454330     
  0.394982524247973       0.221237784005460      -0.141041322845384     
 -0.695451320619185      -0.262052410181030      -0.131102242255195     
 -6.011703408125003E-002  0.132120852716173      -0.148127975571460     
  0.175431752896058      -0.130368040149887       0.297902595535785     
 -0.473383218577781      -4.656758500067378E-002 -7.128205599362375E-002
 -0.954486865930308       0.448306109931905      -0.329038094416041     
   1.03756535206933      -3.632880268786226E-002  1.490744051722239E-003
  -1.18328567675713       0.285247899441672       5.345168510559611E-002
 -0.761279491747199       0.375959194172390       0.526559304296475     
  0.641941217559456        1.10111681899156      -0.209011711277132     
  0.893402775771868       0.214887374386842      -0.957542761690217     
 -0.786727186100809       0.852309064426774      -0.403144615177648     
  0.703646759004416       0.724696927481208       0.712563168834216     
  0.988197085210839      -0.434280197074489       0.650038428287550     
 -0.214010622523381       0.234271068971545      -0.128596811141111     
  0.920365233685736       -1.30561523423394       0.221118783865327     
  0.145123720692950      -0.196146924742073      -0.428055045327516     
  1.526988214721088E-002  0.213874606961044       7.687473601497920E-002
 -2.515287800811195E-002  0.158331832705781      -5.470215368100224E-002
 -0.463919991616039      -8.992674936519514E-002  0.139150159711585     
 -0.354774487752602      -0.141156970666004       0.149142967873476     
  0.616964122219622      -0.411751798812622      -1.009885582313585E-002
 -3.881236668117648E-002  8.524142833211562E-002  0.657888024112473     
  0.354476041531059       0.339296384118032       0.286461459762602     
 -2.332363343777355E-003 -0.191021910725431       7.209655857352958E-002
 -0.128345144539895      -0.194212492876617      -0.708487665202197     
 -0.431410424715820      -0.281860658449298      -0.321735058985519     
 -0.403885778084911       0.774201760545340       0.651037304598646     
 -0.268218242267399      -0.189522091123882       5.607520818352593E-002
  0.132420483624390       0.376352773392795      -0.332735585377185     
 -0.163826838000332       2.528095890583563E-002  4.002472547950168E-002
 -0.414189688396593      -0.523246675899578       7.224503817871597E-002
  0.216560245558555      -0.210417646653690      -0.304708428486905     
 -0.224053750405514      -0.581871436244402       0.241944848168482     
 -3.798153010014729E-002 -0.273215426398839      -6.513333358120717E-002
 -0.109361294534507      -0.485500503723734      -1.456974302358362E-002
  0.546142147971810      -0.239737545388467       3.716206304071321E-002
 -0.282099861696326       0.747098220437083      -6.602389363202514E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.70211597508278       0.894297380592476       -5.33990490575424     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.28798308777173      -0.752261243879067        3.64094154488657     
**************************************************
     Configuration num.     49
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.184236944553000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80732939165199       5.350623181010845E-002 -6.737911203000417E-002
  1.593212975414089E-012   7.83826792171372       2.833558052127391E-002
 -3.658352743167193E-012  2.074417835809371E-012   7.83537103462275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68562915805289        3.53072630065783        6.63649470356737     
   1.78123967868860        3.52348500604939        2.75861904428077     
   5.85245919571642        7.35996629428412        6.77606550693682     
   2.13759333456193        7.37545546215710        2.93020771680694     
   1.93100924019374        7.31179962653950        6.87402345002892     
   5.87566966397067        7.35485600246114        2.80399293391953     
   1.90175760797847        3.38067336230303        6.62857254866115     
   5.76940745667297        3.44393864708620        2.74898877045584     
   3.84668132100187        1.44937766429532        4.74752690813855     
  5.971576483112098E-003   1.48144804726197       0.845967403009161     
   7.79704132527569        1.49566200816252        4.65206340419385     
   3.85645637162220        1.45756361623028       0.844266154882089     
   3.81133038711350        5.37928355134443        4.79672270583237     
   7.79580377152225        5.38721017295173       0.803258057298013     
   7.70617818117613        5.39584232282551        4.67742426156141     
   3.81894475969103        5.42283182255597       0.823543061109942     
   3.67026420040992        1.58454794602739        6.71634771251177     
   7.55208891115740        1.97933431149505        2.69873956419198     
  0.193652920560741        1.25898432690288        6.70234474473988     
   4.07808979253420        1.19916515497404        2.79546743327878     
   5.84145302809871        1.16833762690581        4.85838081562368     
   1.93910079587835        1.30945552416271        1.04860654335572     
   1.92075887143651        1.77101180953256        4.45361936976813     
   5.81292081046116        1.73482637330586       0.601605744820890     
  0.171216790139424        5.59932249650346        6.69943816323609     
   4.01247967198733        5.56435900494172        2.80525407771186     
   3.55888894088608        5.25246327518927        6.74081864478014     
   7.49817830330995        5.21665245262820        2.77434813434881     
   1.87373102066908        5.15868265841267        4.61018858556181     
   5.81614024432315        5.19008790975125       0.479944991853194     
   5.77000882443446        5.66551631304915        4.93017692361721     
   1.90045248204812        5.50743765315428        1.17898347980391     
   7.58127529184869        3.45892474960999        4.94293570323308     
   3.76452847030385        3.46197372183024        1.03540319637895     
  0.166439788762127        7.34421695431966        4.51808099072299     
   4.06095168868786        7.38993455978246       0.621970958168753     
   3.56071609656875        7.34301939014119        4.98890137091767     
   7.64621845085098        7.44296348844071        1.02705220454244     
  8.248796323614190E-002   3.45910531232133       0.543556890779617     
   4.14510465494318        3.37119623358294        4.64400881009721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.032177713929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.403252067874336      -0.749343350159535       3.269561510846623E-002
  0.375561899163215      -0.287122380437188      -0.254293021772568     
  0.396772093728930       0.244202041741004      -0.108552341604610     
 -0.726526790725211      -0.167636949744271      -0.254200557172096     
 -6.302963586224156E-002  0.130949603204272      -0.139894696947539     
  0.202055298596318      -8.466239180566609E-002  0.172001280460086     
 -0.447937526282517       1.889661479028871E-002 -8.831388630037607E-002
 -0.934230008898349       0.343855751220279      -0.344638773207816     
  0.762045774103219      -0.152547145851429       5.922316011969464E-002
  -1.08551630505311       0.493926537190807      -0.285633791151542     
 -0.727611086675502       0.438345457637088       0.400203303741295     
  0.773670775067098        1.11431180070750      -0.223170824039129     
  0.430430102499236       7.408154219761785E-002 -0.651366575593178     
  -1.05698535365713        1.27731224607510      -0.530673193437115     
  0.766511305030501       0.746959018870104        1.12083530980170     
   1.04413572294792      -0.602794758421409       0.626436968143158     
 -0.216615193216599       0.323631847279657      -0.196392469466928     
  0.799784855445896       -1.23938216188590       0.302770079922638     
  0.129641376377484      -0.180466088333678      -0.172275348625477     
  1.119548763560833E-002  0.247496295651588      -4.210782833040644E-002
 -0.231262866228184       0.156205422402162       1.817435967763920E-002
 -0.298496001941097      -2.574560838456504E-002  0.201618768178406     
  7.460978688456793E-002 -0.329927122567730       0.297726855714305     
  0.331973651516795      -0.341715707147010      -1.607871270204261E-002
 -4.091742774312888E-002  7.641053953956334E-002  0.627576782021300     
  0.364288444521423       0.243308796352328       0.180953253501097     
  1.038843672686839E-002 -0.245733771697738      -0.203400054751286     
 -7.876349697082266E-002 -0.128693149299415      -0.953957918302649     
 -0.176901634274794      -0.225789567912977      -0.284002417066067     
 -0.222352306384253       0.830952184406499       0.709946977160599     
 -2.339665271020552E-002 -0.115805019754019       5.901425315817396E-002
  1.095550864519555E-002  0.415473406867010      -0.216767514507564     
 -0.270396057096498      -6.924982590725874E-002  0.115742234430230     
 -0.463268635595151      -0.386166281808700       8.780838646134544E-002
  0.198908518034933      -0.260548775078736      -0.310327890413723     
 -0.201870868544040      -0.745297614535916       0.254317561759297     
  6.216898202206210E-003 -0.191141609558574      -6.922904838798719E-003
 -0.157036655607430      -0.720768681046698       6.536796567731334E-002
  0.548355742392371      -0.826908536730971       3.277103068543100E-003
 -0.216942604722646       0.881728966155616      -7.339878402826082E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.73555425524030        2.36441090743502       -3.98398336610684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.39785183890208       0.326423969984719        4.48806792152002     
**************************************************
     Configuration num.     50
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.184236944553000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81887225454377      -1.881663670238036E-002 -0.182931973416521     
  1.945034252729832E-012   7.80137738739213      -0.147358794165734     
 -3.098899733873342E-012  2.780429688995932E-012   7.89046739340533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84904481565406        3.35325147550934        7.17379355789819     
   2.11412272815534        3.38040218362765        3.26436484005927     
   6.08258721299976        7.17945532332552        7.19916497492252     
   2.15226843789093        7.37615513050378        3.37474407923024     
   2.12678459290152        7.23584094691262        7.36696166063460     
   6.08665679410618        7.19823993897947        3.25205323801062     
   1.95770431632123        3.41624467416975        7.25219713909493     
   5.97078483960478        3.41237138246989        3.06057226799190     
   4.05831510467528        1.43789303082738        5.25238208623707     
  9.661781550301368E-002   1.37100934781163        1.46187743844439     
  0.100093334239329        1.37856575954791        5.42230088405150     
   4.00523892020589        1.37881018573101        1.30093030288168     
   4.10277014205597        5.33199547400063        5.23746187167127     
  0.185553457644485        5.30144546835220        1.39172170802607     
  0.152731724636888        5.25528563358106        5.34141049641538     
   4.05030662202873        5.33935006893126        1.27366868471709     
   3.79985814760594        1.65159332249511        7.23653476245901     
   7.70154966971654        1.62809209162331        3.31801321916405     
  0.280539465434561        1.14376157065406        7.40377968889120     
   4.19797205306964        1.16228196127738        3.24513526491432     
   6.00086911864086        1.02134706826074        5.44903952980311     
   2.05750263710462        1.24378073886882        1.53281387775236     
   2.00775353225974        1.82752529544454        5.09856545406852     
   5.95518718478110        1.50737105352878        1.04924476351805     
  0.435666181781486        5.51280081467928        7.29777509475347     
   4.21221168570805        5.59355286882817        3.21859554648739     
   3.88427589666333        4.97694417878397        7.22797294595238     
   7.80358283759868        5.02446160197683        3.21561655396577     
   2.12363545663151        4.94438052445413        5.19349182720428     
   6.01268859959688        5.15548083673248        1.00355844401981     
   6.00754502241797        5.56445950101580        5.35158432299345     
   2.11145971142443        5.53919173913417        1.58049579571716     
   7.70350884203258        3.30559335151887        5.43123342658114     
   3.81009873688789        3.40431891226444        1.44523846851501     
  0.403012709151598        7.16601186566824        4.99324157150291     
   4.20467778346674        7.23568159384428       0.829601063952104     
   3.78058015662119        7.28870524740239        5.43818616184418     
  9.556793183260071E-003   7.23739276510161        1.65995206403026     
  0.291381710540920        3.37202842849099        1.13443259238902     
   4.44903757759728        3.39026241336837        5.01674244847953     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.998732385924     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.210740372429747      -0.329530537597195      -0.144506341489712     
 -0.326598362898736       0.146450812730883      -0.125484969195670     
  0.185583737596273       0.320340641650224      -0.111537304119319     
  0.148460466724644      -0.315750033151269      -0.323503771481138     
  0.133422289921631       0.236031035299151      -0.593641617064994     
  5.326916334243644E-002  0.334784463559880       8.786401273167871E-002
  0.417564490080819      -0.564659843336207      -0.274707462124777     
 -0.113214308510830      -0.379341094654866       0.158278515680543     
 -0.390256352267407      -0.102790186765994       0.664984977963625     
  0.195340126678272       0.670420807307582       0.238292239636509     
  0.292121082294580       0.291832263543101       1.010551961439018E-002
  0.322048653843864       0.555305396726728      -0.317606739785963     
  -1.40890365888439      -0.281083826730620      -2.574934776228710E-002
 -0.425197014782609       0.119872183202891       0.171536854219017     
  0.358940846358919      -4.095749528567567E-002 -0.139056820240582     
 -0.182059832273733      -0.266321454349844      -0.254347271823123     
  4.292054979135614E-002  0.116961880080213      -0.481470603710640     
 -3.340243020508045E-002 -0.152411238179923       -1.09752259566233     
  7.134151541928872E-002 -0.222609662440369      -0.359920590585915     
  0.139581949404808       1.922411421203166E-002  0.668803696813721     
 -0.414813933404441       0.146658203743208      -1.363719529522609E-002
  5.534461971233116E-002 -0.148775771733617       0.456273727014766     
   1.14653384286688      -0.900593922907953       0.313516741512160     
  0.154659298789475       0.277875872707452       0.147425416951775     
 -0.556234419072834       6.638852300042948E-002  0.286878935876664     
  0.127854979235499      -7.759877428667677E-002  0.682058655617631     
  0.100331638428708       0.485528922883612      -0.734571401344178     
 -6.993802087408542E-002 -0.110859602627892      -0.689031397004023     
 -4.264824292668800E-002  0.364707774788954      -0.272507584789260     
  0.137174768662643      -6.193299499343673E-002  0.230585913766023     
  0.805586258111552       9.865661812669613E-002  1.065395855720377E-002
  0.173570774688880       4.226397780610512E-002 -5.254338525105394E-002
 -0.482538740858041      -2.033774723459190E-002  0.380277882052594     
  0.339259282026936      -0.796847528697394       0.519393274585501     
 -0.135056402979510       0.990494058479354       0.460439196597925     
 -0.123721984773857       0.402706423109898       0.581076787620754     
 -0.235847835631686      -0.131942427250541      -0.146725508494386     
 -0.207113951262118       0.288156064968836      -0.178038823188581     
 -0.250536375851386      -0.638312557725248       0.458755193038140     
 -0.219330017126628      -0.432079774417781      -0.194619793558027     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.10373830504914       -4.36194190465226       -22.6965631442559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.50656561385162        11.4222770528982        10.7760877075560     
**************************************************
     Configuration num.     51
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.184236944553000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81978654751773      -1.601884156613772E-002 -0.182171412293722     
  1.944538472950708E-012   7.80062031183755      -0.144467291007583     
 -3.097573309415455E-012  2.779108251224637E-012   7.89036056667611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84978703350006        3.35968747842334        7.18718096655960     
   2.09824510541266        3.37378240012253        3.26988204010838     
   6.08593362574601        7.17117362891230        7.20031512273078     
   2.16107001586609        7.38746975394248        3.37844287646087     
   2.13443072828276        7.23797570811729        7.36874356839504     
   6.08757075721919        7.19729155344581        3.25805877163785     
   1.95827510456137        3.40820571977819        7.25361003121147     
   5.97100790777649        3.41086368395896        3.07161027290661     
   4.05062068237717        1.44094489632552        5.24347517592727     
  8.998240030866601E-002   1.37818875101072        1.46604886237549     
  0.102023886229623        1.38121378892418        5.42204796298252     
   4.00828637640536        1.37123962791688        1.29449761140670     
   4.10773258618673        5.33465010304887        5.24591169108362     
  0.192250325873121        5.29860783896646        1.39640535161900     
  0.145602643862843        5.26011281756596        5.33725428611080     
   4.04972205367376        5.35321788465412        1.27914573448453     
   3.83347932710030        1.69000325674115        7.26090383491447     
   7.69865844539310        1.62353391967484        3.31502673158003     
  0.276466833533643        1.10776400956230        7.38748361722340     
   4.19218191740246        1.16024539420658        3.25308868900468     
   6.00092326752882        1.01972601822379        5.46689243488395     
   2.05668631252125        1.27263508651306        1.53831218789642     
   2.01259707438063        1.83988113645262        5.10361569640856     
   5.96787926977683        1.49550673267890        1.07595205650238     
  0.456819158011747        5.49651003268338        7.30133564892771     
   4.19796546015575        5.61571675964995        3.23101971020386     
   3.88484501714719        4.97829656982117        7.22104950868626     
  4.743966783423181E-003   5.05470359915117        3.38904454942846     
   2.15545998906927        4.93244479440165        5.15985768515464     
   6.00173598059993        5.17019806774552        1.02920698854407     
   6.00189081797320        5.55662308017415        5.34732817482995     
   2.09458858601695        5.54234466129535        1.59963845775085     
   7.71470192729109        3.30895033098020        5.41977186723398     
   3.82451566402080        3.38738372171652        1.46617790260006     
  0.411930275629851        7.17170947741176        5.01812880195012     
   4.20134269695847        7.24819548839680       0.858285664064299     
   3.77137188559970        7.27471749354084        5.46390120278584     
  1.018985518849940E-002   7.24594704646323        1.66137376810814     
  0.274181513916596        3.36158309280069        1.15658924978872     
   4.45007005049586        3.39792646960090        5.02679962478581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.989785785488     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.216229629587509      -0.363006675461460      -0.154406231037583     
 -0.232901178520931       0.196939635830290      -0.248016569310079     
  0.185947827579980       0.364487913809889      -5.487244537349550E-002
  3.224281946913885E-002 -0.413110622158334      -0.291259766737300     
  1.303629891636597E-002  0.188669010140837      -0.554065060351377     
  9.269051566333211E-002  0.368912230064804       5.208845918368266E-002
  0.398998577987964      -0.485278327985853      -0.254119639398285     
 -0.120188736183858      -0.313827440341493       0.141054751345631     
 -0.186275881689766      -9.237001040404043E-002  0.981796264877468     
  0.428623543243431       0.428709270918668       5.989518584744633E-002
  0.184787376812138       0.194141086331322      -2.375628857678976E-002
  0.325095855025995       0.871423356243910       0.160111316250523     
  -1.68432865451627      -0.411515256045706      -0.216756615888929     
 -0.670523379844737       0.275838723795265       0.119647015700918     
  0.776508747049449      -0.104872690059207      -7.790000626202424E-002
 -0.426917381714426      -0.691082881476193      -0.144661342097047     
 -5.573851541532558E-002 -5.804152436386534E-002 -0.922673600583360     
 -1.110405463847068E-002 -0.128832332761291       -1.02227561679472     
  8.178561044991653E-002 -8.586481223542029E-003  1.112147271421410E-002
  0.160300344138527       8.260487637727030E-003  0.609802715323683     
 -0.443040792122745       0.170817622968609      -0.126897993517386     
  8.443478668049365E-002 -0.242863487422481       0.367625721197808     
   1.10944481202935       -1.00199769179269       0.378492288778135     
 -0.102898317500061       0.305845264033549       3.069320133964110E-002
 -0.633603192957335       5.362744496361884E-002  0.196355358008481     
  0.189194484207772      -9.459270419311908E-002  0.557149549340974     
  0.106530709530375       0.514151202751746      -0.423954111106903     
 -0.232859893360090      -0.167755934074339      -0.484008853871188     
 -0.518496160979029       0.460080272879032      -4.532078245951175E-002
  0.321115452614800      -9.619645289968759E-002  0.135458715210916     
   1.11205505382864       0.178767486558780       5.998225316512833E-002
  0.559017675614963      -5.815423378997110E-003 -0.151357468659816     
 -0.538456741069572      -6.062117024593183E-003  0.439227312293766     
  0.350795064101255      -0.277179374014712       0.477543277751935     
 -0.109149635694908       0.935060846341370       0.336103510361251     
 -9.536116175723372E-002  0.151851091444825       0.377435051745292     
 -0.153842602749368       0.227554454444876      -0.169268380326612     
 -0.181055420880677       9.770865096955460E-002 -0.177753893238821     
 -0.199619165972804      -0.439644525925029       0.284555430460438     
 -0.135027244414488      -0.596454662984893      -0.231897279225628     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.21589066387240       -3.47421486027613       -23.8870083343831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.63130636036490        11.1186922679760        11.9568819404386     
**************************************************
     Configuration num.     52
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.184236944553000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81554453991055      -3.535506546487963E-002  6.261455950991841E-002
  2.022336055690769E-012   7.92313184050786      -0.105284696609438     
 -3.029244081071135E-012  2.686293402294222E-012   7.77024579979381     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04246410038751        3.32194979964447        7.48963852554336     
   2.11308802703522        3.34590306170582        3.33353354215064     
   5.96530172994623        7.27552106913053        7.17469570437721     
   2.18271773888626        7.40348994989762        3.23962965353118     
   1.98422091720786        7.33853972467525        7.09504404265897     
   5.91231214773679        7.34118209554609        3.27740413784696     
   2.19173389412266        3.35555808263755        7.28526129054016     
   6.07532429112177        3.36382142093783        3.59664051864119     
   4.07571988904351        1.37082185635629        5.37681552342659     
  0.123907979182807        1.41744164861422        1.42836813592748     
  0.168448307955936        1.41090658312111        5.36338566710245     
   4.04337918420016        1.39106569600978        1.47940296898119     
   3.98910448381794        5.32237814864263        5.30359219501242     
  8.787838212324785E-002   5.38487449890528        1.40674036857556     
  9.523863530166848E-002   5.31023905347239        5.31253872162926     
   3.99485901730364        5.33837984512781        1.41734611105414     
   4.28526087126689        1.17071567815791        7.28573362789118     
  0.223381995502149        1.65599518287295        3.41419602848498     
  3.347710230834700E-002   1.13866770771324        7.29774647627489     
   3.83551080752531        1.40900294938852        3.43537128313315     
   6.00764187890640        1.20509465502073        5.20467373624130     
   2.04951496386791        1.18084172017808        1.14078204354639     
   2.11346334060367        1.62494919324390        5.56098307555216     
   5.98823099000550        1.67676309695672        1.71697308305253     
   7.52869908728102        5.37225735863392        7.28475599766199     
   3.63733102707888        5.29497022506198        3.33849940411591     
   4.39034618474239        5.19211603700856        7.26984056617725     
  0.452472211081163        5.16466485002366        3.33690314556893     
   2.03369157316835        5.19624245752388        5.50216684436043     
   5.99707950315468        5.11413975328339        1.77363933264139     
   5.91980564770929        5.62307559091438        5.11324393119674     
   2.07668697037472        5.63206989331277        1.06643522588675     
   7.76977452213513        3.33860012360113        5.55870831216589     
   3.80190173414248        3.31657825609536        1.47760408056243     
  0.318689957830338        7.32292623095975        5.13584909421868     
   4.16087897203937        7.31702003969798        1.47981897206060     
   3.79724355580891        7.32985597841540        5.26483879133877     
   7.63955272954745        7.27982033538833        1.56443065283295     
  0.343803745938685        3.38359234967249        1.13613161907223     
   4.35294512846013        3.37742172675283        5.50003002616787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.862447795364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.125914914817578      -8.354870123486867E-002 -0.283953389978035     
 -0.187895781502375      -8.477366626337392E-002  0.307474403010577     
 -9.121140634752749E-002 -3.079876155171233E-002 -9.782246397874197E-002
 -0.743027964498646      -0.394104101834701       3.210437620759912E-002
  0.239808934323655       9.783874822634617E-002 -0.173308002400728     
  0.177259188791275       4.332057372897769E-002  0.479001470972388     
 -6.943114747566922E-002  0.241911648364645      -2.017196127625229E-002
 -0.144056001112883      -4.151879493933282E-002 -0.163034620556576     
 -0.288251047312231       0.379327251150073       0.164154049252663     
 -0.141675636868013      -0.237572605978537       0.628837400268901     
 -0.530889345826608      -0.391333816787484      -0.227276577355654     
 -0.190749496951187      -0.612630347929876      -0.515926550927807     
  0.433666614217649       0.152699653338601       0.251905284130231     
  0.782372863318494      -0.665868082440989      -0.196227051251322     
  2.110752949052257E-003   1.00639613685545      -0.752068163006842     
  0.601754631371152      -0.249780765402483      -1.933123095862342E-002
 -5.721139615858638E-002  0.638641259047535       0.849687363552698     
  0.523133496607162      -0.202675012605525      -0.473309626529018     
 -0.627819714499228       9.112615797857349E-003 -0.404205828354718     
 -0.150949094796028       9.936779194601870E-002 -0.223309434228621     
  0.314647936570884      -0.241270054223741      -8.680576652460753E-002
  0.704553151481285       7.814291623236247E-002  0.774245463916984     
  8.562737143811698E-002 -4.642003897003374E-002 -0.278197616624446     
 -0.113530035512759      -0.218594255563674      -9.968497060375131E-002
  0.412877444527162       0.377835160339195       0.367134254986554     
  0.346870582654138       0.205697951279984       0.537777788663061     
 -0.489127680389761       0.684315451978543      -1.442270279823794E-002
 -0.417286420550427       0.122508586172603      -2.037763705511231E-002
  0.166847343874893      -0.422273746763880       0.661848482417533     
 -0.739057546668196      -0.102877099218447       0.178854019397631     
  0.666347981553364      -0.201763474067011      -0.542324123923330     
 -0.439158393314290      -0.324014960709571       9.658311450496190E-002
 -0.242616660974093      -0.185855791656451       0.146749805820173     
 -0.105337970729946       0.825458883545894      -0.359388807341818     
  0.125350874556254       8.324000295527471E-002 -0.240717451402143     
  0.413950497020957      -0.145500495775401      -5.670109554237852E-002
 -0.108551391904219      -0.334693151914487      -0.193133448941114     
  0.277546429707781       0.730753071495474       4.517114014529471E-002
  6.497346931213040E-002  4.631653555168642E-003  0.445693718043376     
 -0.339707823530485      -0.562925777157413      -0.526421323207023     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.51075493568084       -22.5348789140923        9.14520119502427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.41551464108442        9.61368387504626       -6.86669110742192     
**************************************************
     Configuration num.     53
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.170230801243800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81857708654552      -4.238929376240923E-002  6.518126538831752E-002
  2.024607038334091E-012   7.91646988603734      -0.106324663876788     
 -3.029097232357732E-012  2.681781113946159E-012   7.77203250658513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04162924847322        3.31659922142319        7.49247802432116     
   2.11896975663572        3.34817735281272        3.32733162674778     
   5.96961822214443        7.26411445882184        7.17863433566362     
   2.17244897343395        7.40074220226680        3.23771506237380     
   1.98325179821792        7.32835000346417        7.09704520302954     
   5.92325399278191        7.33245621569307        3.28644219681338     
   2.19001789897578        3.34544630663354        7.28195654126438     
   6.08075346870052        3.34894572199859        3.59684761152250     
   4.08226741198223        1.36169088469514        5.38709375823614     
  0.125463272200256        1.40459630856314        1.43818062322887     
  0.165842689542548        1.40261245542080        5.36361380005043     
   4.05078259665343        1.38373611635471        1.47142594220036     
   3.98209353778535        5.32305573015123        5.30005794599291     
  9.175533252884993E-002   5.37295468264945        1.39366098957381     
  9.709143708181156E-002   5.29695644303272        5.32174285411758     
   3.99908968467723        5.33057945431160        1.42078108667319     
   4.29956202959878        1.16693630532557        7.28452038529156     
  0.217032786802275        1.67241354073501        3.40691008642209     
  2.732499003216535E-002   1.12832718790395        7.31944360696254     
   3.84769311773368        1.40985604668448        3.43952817191101     
   6.02118448732291        1.20711663973146        5.19634237533774     
   2.08425426687714        1.21537686770796        1.15010258477979     
   2.13070967807155        1.61346157708213        5.57039667125415     
   5.98809625937207        1.64455978976913        1.72004362683359     
   7.54591077507382        5.35178574034312        7.28789663854936     
   3.63727449373357        5.30819750503466        3.33952822063783     
   4.40328567340844        5.16887810511171        7.26158005474513     
  0.448360031326021        5.15345161585567        3.28097263493473     
   2.03111838943609        5.19523674544445        5.50974995753730     
   6.00245112623407        5.11865966169033        1.77130953187959     
   5.93827601087884        5.59632060700353        5.13094786918668     
   2.05106747006444        5.59407865500982        1.07000917094415     
   7.77290616962539        3.32911086426340        5.57213230999484     
   3.82419237267204        3.31976881964815        1.46640515267446     
  0.328672416549681        7.29110036720308        5.13526180886557     
   4.15082432520764        7.29959082110868        1.45857023352063     
   3.80125616839648        7.31634317431886        5.28125005227569     
   7.65127662641471        7.29324503926913        1.54140937186523     
  0.358186558336244        3.38314541698122        1.15838542900331     
   4.34645610573964        3.38446356092704        5.49703300431984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.853547322131     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.713457464832112E-002 -0.131815755400555      -0.262621993272547     
 -0.157060499380130      -0.124472233679740       0.260881780794373     
 -7.993711013587243E-002 -0.121592985331052      -8.064084753528389E-002
 -0.649575346409769      -0.371796391459681       4.294057096785074E-002
  0.236264594932394       0.121190397302099      -4.228800394340269E-002
  0.142425889062116      -3.414454566374742E-002  0.362295331246991     
 -4.723797185379878E-002  0.276331032318567       4.834491236663496E-002
 -0.168473522756626       4.193584253850685E-003 -0.176315647246453     
 -0.256263370950481       0.547178687014142      -0.107307289527721     
  4.196516870284310E-002  0.136009530692252       0.492330327683598     
 -0.289205719499737      -0.326638007021760      -6.095718533883403E-002
 -0.147849446932365      -0.520023262027793      -0.256582464531022     
  0.738039621214292      -2.104013038538559E-002  0.372130550020004     
  0.623273515934724      -0.423325355431756      -0.248771223143916     
 -2.238765396246723E-002   1.02579506822870       -1.13180072962888     
  0.470984100791099      -0.316181591458636      -0.290284655668858     
 -2.014564642127772E-002  0.651699159159450       0.947899034155659     
  0.583713593582968      -0.312468689587887      -0.173265393512929     
 -0.517370036607603       6.405070487563476E-002 -0.868343537746394     
 -0.167870061915111       3.366220152906073E-002 -0.308779244187442     
  0.172779989533823      -0.284385010303460      -3.742328847487051E-002
  9.388250998835423E-002 -8.884755826975997E-002  0.659395181637196     
 -0.204310910568145      -9.754598804525380E-002 -0.308837373226803     
  0.126785948762797      -0.136012260958707      -9.054413365661926E-002
  0.322021607160493       0.423721632909210       0.206918983873222     
  0.336701182485651       0.184466744380094       0.509578087757001     
 -0.608659503439020       0.821559742459716       0.220601096560210     
 -0.347582554253700       0.160068719311289        1.00129817709584     
  0.241536764654434      -0.448680472633338       0.573402421311007     
 -0.863637888135824      -0.105333691338599       0.169065506457968     
  0.372593358827800      -9.414138765570260E-002 -0.662942592529350     
  0.116946970195725      -0.142928102288245      -3.339812151004882E-002
 -0.184369846376511      -0.443771603803988       9.487530344824366E-002
 -9.197025481733723E-002  0.613011742752738      -0.269167948159663     
  8.447965880053315E-002  0.429976866049523      -0.264743968543276     
  0.424482413645705       2.581561109614209E-002  1.522605514697348E-002
 -8.471446218348690E-002 -0.227537838323165      -0.243162576781281     
  0.256920039298402       0.141662803667953       0.219632649100387     
 -6.888277797475360E-002 -7.104970302719259E-002  0.292727761298369     
 -0.317707625744806      -0.809838669739277      -0.567341928088596     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.58502390180291       -19.8673499293739        9.33957089210537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.05583507872188        9.23128706197197       -5.82785312483311     
**************************************************
     Configuration num.     54
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.170230801243800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82069752392829      -4.998624517750750E-002  6.740463926774702E-002
  1.960248959933741E-012   7.90953139921899      -0.107678612630799     
 -3.281752081211370E-012  2.539197817617046E-012   7.77513985865504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04050373693024        3.30953796980574        7.49559320948956     
   2.12325348102343        3.35004482243732        3.32286474301287     
   5.97342196892048        7.25165272283623        7.18275093566231     
   2.16007855795205        7.39580440358467        3.23698177889989     
   1.98306891032407        7.31894722916404        7.09944837843123     
   5.93462430733876        7.32308991199317        3.29543752017589     
   2.18760825179430        3.33588569355016        7.27916074852041     
   6.08506972942470        3.33384623885449        3.59673994074320     
   4.08741976314019        1.35312485725363        5.39832735483405     
  0.127294128866266        1.39147518266265        1.44961655647026     
  0.163063368002351        1.39331495160018        5.36382245223500     
   4.05775017688694        1.37483599213440        1.46295408927638     
   3.97658426682570        5.32367948559341        5.29821832516423     
  9.733110172018100E-002   5.36041759484105        1.37979068997486     
  9.969873199314482E-002   5.28600478635117        5.32827540730484     
   4.00379385739076        5.32155012840850        1.42270064512199     
   4.31434161715792        1.17056781150533        7.29870808932120     
  0.218329318224518        1.68539721832469        3.39891860161562     
  1.381519540116874E-002   1.11670335062791        7.32686186984922     
   3.85675902641752        1.41215604196256        3.43989961813079     
   6.03614255087390        1.20477227699041        5.18945042515014     
   2.12144256321247        1.25004591986012        1.16818439414135     
   2.14583872837729        1.59934047001847        5.57881819177018     
   5.99082690464452        1.61278665244047        1.72176448390856     
   7.56737504892713        5.34022220676742        7.29403478281875     
   3.64227073754079        5.32483956729430        3.35059363376587     
   4.40757417586978        5.15615558531229        7.25534915383386     
  0.439164965135713        5.14569107314458        3.24135046922839     
   2.03282362439985        5.18569528664449        5.52700620764225     
   5.99336440444100        5.11898220840088        1.76941086238637     
   5.96109144699337        5.56790569124919        5.13878391724117     
   2.02787048679612        5.55346458623009        1.07542855220469     
   7.77446302074427        3.31375600714727        5.58673696495206     
   3.84886785549446        3.33225603303582        1.45011416362221     
  0.339600165667931        7.26719301017021        5.13032153492489     
   4.14714888805999        7.28159505359292        1.43850852484945     
   3.80347732158806        7.29837258479717        5.29387222150980     
   7.66583640318459        7.30797958926968        1.52210856481945     
  0.372543475165098        3.38173614860393        1.18467413766927     
   4.33445400420073        3.37856072454368        5.48599843669509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.819901935021     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.064243740768771E-002 -0.150522306137113      -0.247108796083597     
 -9.605525752446382E-002 -0.141987635342293       0.208554457974305     
 -8.720947892590006E-002 -0.185365181993750      -6.783978005661957E-002
 -0.536535293360043      -0.330702711949113       4.767606745069735E-002
  0.216421281701015       0.129005759304430       6.912976651391907E-002
  9.708051979985664E-002 -0.109374754482158       0.252293020012958     
 -3.298546116842745E-002  0.288762542822965       0.115502875845992     
 -0.192195310124353       4.269245393177868E-002 -0.192566443434815     
 -0.186520651751670       0.605779784138460      -0.317555209924818     
  0.218914381542253       0.592780309218516       0.158901585300579     
 -3.990603797906526E-002 -0.249578651655036       1.959013442227508E-003
  5.777572306973771E-003 -0.322250999208748       0.101710176950937     
   1.01212849727591      -0.278917608315876       0.511749976504800     
  0.279376878645485      -0.231031766852918      -0.203520212539889     
 -1.375117108280295E-003  0.984177669727257       -1.29704071174108     
  0.323442562139577      -0.309183381178463      -0.382911378299736     
  1.631647706375584E-002  0.620260449285775       0.660085251565914     
  0.605693015328228      -0.404670560701390       0.108499674654271     
 -0.355375817652798       0.150815390275752      -0.932629300114215     
 -0.167031817606903      -4.186781992368219E-002 -0.239741727567954     
 -4.797183340150341E-002 -0.323479403749959       1.882806609778861E-003
 -0.605966437225125      -0.265291080843335       0.483015805849886     
 -0.452058887263190      -0.139507412467483      -0.305448133260639     
  0.324123437652117      -5.420580397575577E-002 -5.114198825658503E-002
  0.204271984026486       0.417015056968946      -1.805020936032276E-003
  0.283742541772969       0.129142851372481       0.258867035564464     
 -0.636741791887370       0.865424993976722       0.366802593008501     
 -0.253221328905289       0.179627394956904        1.72830388278186     
  0.262055525578173      -0.428017868387336       0.471753982391607     
 -0.696434012905901      -7.407354841174932E-002  0.130690995748633     
  3.031921567412563E-002 -8.855486688278980E-003 -0.697293756304098     
  0.636894270780033       7.262694689770201E-002 -0.154718246975489     
 -0.132969841390510      -0.543903971311655       5.416755974869731E-002
 -0.101205666869780       0.187115449948413      -0.158025972167083     
  6.441933756543605E-002  0.632559360382189      -0.281208878162123     
  0.391660881234619       0.235378928502246       7.148642745698955E-002
 -4.505195223155183E-002 -3.458686673002439E-002 -0.233522143479197     
  0.231365088105314      -0.554113982687546       0.382051712200575     
 -0.198490374601077      -0.121207221677844       0.116768023755020     
 -0.263280864855703      -0.827761938631446      -0.533833511209943     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.20451187118797       -17.2186466042001        10.1421357959765     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.48506275451048        8.72903981842867       -5.00926316217960     
**************************************************
     Configuration num.     55
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.170230801243800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82715176539432       2.331785820671676E-002 -4.550241819377705E-002
  2.143423463883051E-012   7.80136701859385       9.667450972324142E-002
 -3.237837901731312E-012  2.022913449359883E-012   7.88915844696444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90956326197617        3.47888571214617        7.50551840442686     
   2.01597694489688        3.50240019565361        3.49951798853521     
   5.83006261910803        7.38692572114717        7.30121305417113     
   1.99964119310972        7.43212452428539        3.40157555759541     
   1.82901903569812        7.46936349570912        7.46441167504445     
   5.75997771416877        7.30315097763649        3.50977886095357     
   1.89907132245059        3.52056395920456        7.48105653624301     
   5.90653776708135        3.44905539534729        3.59353669799177     
   3.93988664518874        1.57844548635718        5.43962888254012     
   7.79461932001785        1.51612031830674        1.47972548281563     
  1.563159376483074E-002   1.48051208416683        5.47518025351562     
   3.95838770948557        1.55440207962640        1.52269560249144     
   3.90408341819910        5.39197385364600        5.45816341875542     
   7.82044148204378        5.40096903152545        1.53331805660740     
   7.80058279822609        5.39393210283502        5.45713165238160     
   3.92559100721760        5.42053049544251        1.49308056777530     
   4.15216324142009        1.55756959090603        7.44537145502572     
  0.222611253073683        1.68987136953419        3.54330930465210     
   7.62777861020422        1.34751627445617        7.36405922332353     
   3.65047528646739        1.49744067551645        3.47666294863008     
   5.90772055514135        1.36408224043201        5.19792772955977     
   1.97736914386089        1.33541295109357        1.31986244939373     
   1.95619227716992        1.75051199902277        5.67361434438813     
   5.89476565780507        1.66618828488161        1.80911994214124     
   7.72953117428669        5.58964529137312        7.41287835883038     
   3.72232257901555        5.44845816641028        3.47970670441643     
   4.17182774673929        5.39180083845231        7.41136717010581     
  0.115527916967480        4.95118207776135        3.57863837769227     
   1.96184020893934        5.09612760702048        5.65266104771087     
   5.88036490092490        5.15730529261148        1.83591249894893     
   5.89096458040875        5.52389934336297        5.29174926578745     
   1.92554462098754        5.64836432303548        1.44495745862528     
   7.71507822659411        3.43098794907098        5.61094046335173     
   3.73095553480364        3.52370935514286        1.40183382969111     
  0.233438950728926        7.28362431362080        5.38798108290555     
   4.21366303827687        7.41687147566314        1.44769737891580     
   3.80110432257653        7.39668966366400        5.58626217846611     
   7.67425332880521        7.34672172011383        1.67232645256873     
  9.885704259027554E-002   3.44209089257198        1.34255566246260     
   4.17353198084175        3.51078724448138        5.37066618704602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.835472288592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.366496038307751E-002  2.573076239615204E-002 -4.357205998384846E-002
  5.278287088987352E-002 -0.323334389424335       9.944334966956844E-002
 -0.183567742298619      -0.166469888238301       0.322010372587637     
 -0.357222021337594      -0.224999499945581       0.308442938369778     
  0.495140400000348      -0.421722239865402      -0.170039060325452     
  0.249338444469698       0.185420755280891      -0.281507524357204     
  0.189122908126395      -0.319166938277614       0.120167847071032     
  0.359740294774079      -0.102153562058445      -9.469670047621478E-002
 -0.613431376564394      -0.666682196818187       0.466257784030629     
  0.667846986149355      -6.098910976671514E-002  0.508868095991550     
  0.284835596281929       0.149470900749521      -0.750558616378601     
 -0.285032121904027      -4.236449583846053E-002 -0.766730273627999     
 -0.119807538747736       0.953197767739484       0.377601748213625     
 -0.363785678588113      -5.394544495129257E-002  0.300064762254570     
   1.27959429722233      -0.659847998211043      -0.192138895065664     
  0.117253568354161       0.789328363379100       0.222741913999478     
  0.251752403039295       0.279439580860796      -0.583131598395168     
  0.168106138040546      -0.213381156019119      -0.934489472762963     
 -0.176816111483078      -0.116533152802433       0.833156852885171     
  0.231198668598020       2.065140941157122E-002  9.120602223519517E-002
 -0.407391068797810      -0.350734936058944      -8.766225837599906E-002
 -0.221985708622261       1.168481327505702E-002 -5.909785908055254E-002
  0.569888482674648      -0.191716923027270       0.193377280732058     
 -0.367525350884857       0.269282722156819      -6.989184582201974E-002
 -0.355385505215098       5.897531353744676E-002  0.632893598510665     
 -8.400239526312044E-002  0.304344666471892       7.766184971057910E-003
 -1.691290433062199E-002 -4.795321198187281E-002  0.294035642387975     
 -7.838800580879074E-002   1.16122612877547      -0.751396008098021     
  8.721643171986999E-002  0.493533137673507      -0.171752537655148     
 -0.356450353458447       0.369029832496251      -0.589934643023689     
 -0.485540125764947       0.444408231416892      -0.115201734285952     
  0.746093598122162       5.831619547364336E-003 -0.276897087138689     
 -0.690442504352644       0.138644622435525       0.627297070123527     
 -0.258355634383557      -0.886197628557011       0.410430789110917     
  0.106385025290826       0.776442280256316      -0.420829664989469     
 -0.167949905000093      -0.598073801724568       0.415799912559687     
 -0.318041429264083      -0.211895276835686      -0.193560060621141     
 -0.238994142697273       0.182141005887747       0.552940906295889     
  0.338016141455950      -0.180412858668740      -0.341765306392625     
  4.433998582431863E-002 -0.778009600061370       0.105025988105215     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.31093605651549        14.3945068789367       -22.6312754772597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20900896429624       -10.6373807563686        1.56318479374561     
**************************************************
     Configuration num.     56
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.170230801243800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82532443155934       2.800380378403388E-002 -3.994695116579296E-002
  2.148962845160028E-012   7.80603494886575       0.102962382131331     
 -3.235121297962180E-012  2.018852831718043E-012   7.88827992961898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90947976750156        3.49026094296086        7.51092265921191     
   2.01959135732551        3.50482024271771        3.50356536024875     
   5.82564777245994        7.39629794850050        7.29789040828136     
   1.99156677242288        7.43068670352843        3.40355334569640     
   1.82365692306918        7.47546824231308        7.47142099400474     
   5.75993480193793        7.31475525080919        3.52605276936079     
   1.89811647210122        3.52240784781073        7.48054928832255     
   5.90799719566903        3.44403180799450        3.60521569881313     
   3.93987969279562        1.58302660649382        5.44954233161300     
   7.78596902145855        1.51924175303940        1.49218637477389     
  1.010223476571587E-002   1.48100769324213        5.48297481589675     
   3.95795947978701        1.55213608039922        1.52507595709939     
   3.90248207494485        5.40687444916164        5.46237617991325     
   7.82077796499045        5.41899422022767        1.54197244593751     
   7.79622743116616        5.39214557282981        5.47067715307764     
   3.91598224974097        5.41999089174664        1.51422928405172     
   4.14222546151269        1.58313517094311        7.44251984799930     
  0.219458860460334        1.69149500276253        3.52979474661910     
   7.61087950019430        1.37361018841610        7.34739825488259     
   3.65092024958620        1.49533639363259        3.49343090464265     
   5.90608387801160        1.36412978160938        5.21257772052138     
   1.96533317294770        1.36609611208040        1.33960756360353     
   1.97241648668116        1.77904014101924        5.68130127772384     
   5.88307893637967        1.64256225935438        1.81010243310480     
   7.73578111301618        5.61124516409238        7.42783303735944     
   3.71164803755181        5.45395419565599        3.51091055152299     
   4.20293632863377        5.38365591119599        7.42432352176574     
  0.114127048899916        4.92487496140718        3.55641278191916     
   1.95996923492211        5.10752230782194        5.64560201959256     
   5.87324620513526        5.16403434018147        1.83844925687782     
   5.87209691133982        5.53295829909997        5.30777232981315     
   1.93528144795051        5.65176604660687        1.45078884455819     
   7.70517363764637        3.44930862249107        5.62733957137175     
   3.71905398574481        3.54421227269393        1.42916635481862     
  0.236021387946493        7.29031713235825        5.40535849557030     
   4.26512998604581        7.41307316187378        1.46932164648542     
   3.80071040603238        7.41984577811161        5.58819590981439     
   7.70672699744804        7.36471602635911        1.67969350172367     
  8.056881928215016E-002   3.43782642407235        1.33395953810972     
   4.19892743083067        3.51049806210098        5.41611973763202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.777007063582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.116994144728581       3.462646427809096E-002 -2.212104806611881E-002
  4.819214599118478E-002 -0.419978148524816       0.108757134092094     
 -0.166820589913062      -0.192717554672744       0.377546233453233     
 -0.324051429711402      -0.141886645260564       0.375972293142578     
  0.461347695053337      -0.349185344848518      -0.153286972305074     
  0.270796039852009       0.153865647812751      -0.283783257465131     
  0.210003631622965      -0.272357633870945       0.166000129962180     
  0.332224182869991      -5.579275566050704E-002 -0.158435018539893     
 -0.585427097156808      -0.542087875778152       0.420399875040154     
  0.676530678115830       0.129325007844176       0.297719059962445     
  0.561573317568222       0.333428532615770       -1.18265425183188     
 -0.407223313151246       5.547965572052079E-002 -0.664130231533890     
 -0.128343694850172       0.645905559460812       0.713296769870319     
 -0.479117867224112      -0.428356490513153       0.295775435759593     
   1.14106865966317      -0.403045720638096      -0.393649249084336     
  0.502493447937243        1.09629658630294       5.292723587958467E-002
  0.244678261117790       0.143036244149649      -0.309708916399261     
  0.127244464691447      -0.234390192370990      -0.641249291038692     
 -0.125013371953276      -0.243288330912343        1.36080852628213     
  0.238362179676862       3.417320294057900E-002 -0.126642636669214     
 -0.375060673437097      -0.358978661417083      -0.173489629623150     
 -4.119601787229027E-002 -0.136171232373085      -0.191773928001186     
  0.203975203228960      -0.275051538467068       0.127662915507430     
 -0.214918621256522       0.395095967523198       1.446653860169229E-003
 -0.341586548588472       6.290313549811831E-002  0.451674522430871     
 -6.741469892576586E-002  0.304777404228814      -0.376310026243974     
 -0.235705453011671       9.614592252754117E-002  0.371443522679925     
 -0.145496048564239        1.34912054176659      -0.278222038108233     
  5.920996209340167E-002  0.433897566884974      -8.051555295539756E-002
 -0.233061244192078       0.345372229130521      -0.469880604153119     
 -7.950575005379977E-002  0.482620809051947      -0.191765922145952     
  0.572666128369343       5.888610741267483E-002 -0.290288600711483     
 -0.646963717924287      -0.149762024204466       0.541740673466356     
 -0.231670796323447       -1.40149510450068       0.391621796105809     
  0.107566429635281       0.738218142514112      -0.480203659167719     
 -0.476674653508724      -0.417796099950300       0.345570660132060     
 -0.357770749266885      -0.500961624451824      -0.113625427310347     
 -0.276240062332393       2.977699068253179E-002  0.568754946108454     
  0.332194831230374       4.921547279641494E-002 -0.359480848501317     
 -3.149685467308981E-002 -0.452013974314188      -3.487185889470962E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29253854246608        11.3489029186383       -22.2996908360650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02410627758786       -12.1778433868648        2.31352778406338     
**************************************************
     Configuration num.     57
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.170230801243800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82304990678759       3.262581238927360E-002 -3.428617919649168E-002
  2.135505793045789E-012   7.81026743923143       0.109742023311036     
 -3.234168722591268E-012  2.021653103877760E-012   7.88752384433668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90827168679952        3.50062738051021        7.51663189740417     
   2.02337030530366        3.50639726118152        3.50812670579107     
   5.82008770871100        7.40385555951974        7.29652041734224     
   1.98230033972640        7.42808280151265        3.40764828518029     
   1.82014480611782        7.48024247218009        7.47990213449170     
   5.76031795958663        7.32635161943931        3.54330801027952     
   1.89719231958205        3.52254052287806        7.48089262704589     
   5.90967060673567        3.43935309069731        3.61644780689426     
   3.93844971658260        1.58638067577625        5.46084860790855     
   7.77845516353085        1.52335160844156        1.50509211895096     
  5.718953961263896E-003   1.48208757486040        5.48840621008951     
   3.95581924469781        1.55002009922570        1.52539437574173     
   3.89996106592962        5.42202018751112        5.46794677785732     
   7.81975532735388        5.43546480760673        1.55180861686883     
   7.79425194355614        5.38967617062996        5.48399018586984     
   3.90810192204956        5.42205370221226        1.53588567377771     
   4.13387132780742        1.60902565183338        7.43356696024578     
  0.218708082218272        1.68963285989311        3.50481604857579     
   7.59252927759450        1.39636711635044        7.35097119364165     
   3.65566448140411        1.49396988385210        3.50816439528447     
   5.89704559084849        1.36023323149558        5.22528429285790     
   1.95261927509738        1.39688317151238        1.35603921162024     
   1.99094293726151        1.80469220246603        5.68698532874731     
   5.86938478965018        1.62720089084259        1.80998367930509     
   7.73613847446542        5.63222435492512        7.45031564925072     
   3.69953144625008        5.46610989680952        3.53481839189826     
   4.23046865731251        5.37711478774904        7.44337787177989     
  0.109529372544938        4.91825649114521        3.53089581690655     
   1.95796495884772        5.12496924841184        5.63917580191350     
   5.86069836518458        5.17408956030455        1.83383996599018     
   5.85308959587150        5.54846269227544        5.32270407683541     
   1.95090302183501        5.65666209867335        1.45390882664544     
   7.68476820073326        3.46529357857967        5.65144958688787     
   3.70251904957245        3.54539906308510        1.46152130151239     
  0.240412874692509        7.30648862916598        5.41835170843602     
   4.31021445048105        7.40246871210436        1.49519309426525     
   3.79390871797466        7.43439053615672        5.59015367715705     
   7.73429977047492        7.38399816684726        1.69565591331397     
  6.684020218164818E-002   3.43378402161588        1.32138310372436     
   4.22458074443284        3.50392779917589        5.46201678773829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.744523702120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133912895440127       3.652618246084155E-002  2.526503111629627E-002
  2.049730303908485E-002 -0.472387856178986       0.103653196538023     
 -0.132634984801865      -0.219570445570848       0.430973769571878     
 -0.280062579449604      -5.810316759120594E-002  0.433940225258766     
  0.404895072970743      -0.291736119622016      -0.150735387814389     
  0.295683485936315       0.129069642143242      -0.280682004580294     
  0.237485325121430      -0.207452249292598       0.216966654850353     
  0.286037650195689       6.117500972446833E-003 -0.215582556490974     
 -0.517121327030069      -0.491553667780068       0.282231440263946     
  0.611463907738279       0.287018611588871       4.894384448234076E-002
  0.690700589794659       0.474833343981210       -1.37033786512827     
 -0.504050105602183       2.386057124761883E-002 -0.548146224812191     
 -9.348888749038087E-002  0.288243995429445        1.03586846219279     
 -0.550765874695901      -0.643288006395676       0.231698721715696     
  0.946022369472365       2.134929074181546E-002 -0.473868095008879     
  0.857233687949441        1.06001759872531      -0.149055473755493     
  0.229380644019767      -2.954716084210195E-002  8.854226579445428E-002
  8.117841691707887E-002 -0.195156663430464      -8.443022213877516E-002
 -5.102520462061415E-002 -0.341113784219576        1.39833319763845     
  0.207577824103048       3.945324408064318E-002 -0.335369474844978     
 -0.166176156723065      -0.357622855209700      -0.242547395265898     
  0.130506538660439      -0.280889097712252      -0.309583969111915     
 -0.237522862042237      -0.320106341454221       6.285917214592679E-002
 -1.034991633034912E-002  0.489198943209489       5.538236512889292E-002
 -0.304833140311310       6.582169961754178E-002  0.130115394758850     
 -5.056618031272350E-002  0.252365801306985      -0.606796024424757     
 -0.458008825725834       0.209819352350069       0.334644049335774     
 -0.139103985510478        1.34934705539284       0.235500830803840     
 -1.367203832298472E-003  0.322290270239013       1.224287186715852E-002
  1.148237036449013E-002  0.250527001545759      -0.307158207729868     
  0.313135820971167       0.482371012760493      -0.242291230929508     
  0.215257247438511       0.109955782669123      -0.300612206496944     
 -0.549203423263816      -0.355791304613438       0.386617668289999     
 -0.180420703744695       -1.39652127598862       0.359219070878161     
  9.074025469031857E-002  0.509710246659051      -0.485619533868181     
 -0.764573861392559      -0.174363193275597       0.227891882202629     
 -0.390901317321738      -0.657951313265057      -2.778882233786095E-002
 -0.299514995083325      -0.165409580788606       0.559638343132281     
  0.316565154406991       0.261889241259452      -0.320284298194677     
 -0.131370756383007      -1.614982987886534E-002 -0.212993477124720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.32934980539599        7.52570691774170       -21.5041774029499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.57594951651447       -13.0228413857063        3.51330192834032     
**************************************************
     Configuration num.     58
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.154218956313629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81959539430729       3.836738343682411E-002 -2.570154162012907E-002
  2.120451883923851E-012   7.81789724087091       0.118636191167713     
 -3.231230243517841E-012  2.010022662575945E-012   7.88714345536637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90579165153734        3.51552416241650        7.52595299866150     
   2.02924942011306        3.50900725757578        3.51599614811794     
   5.81213977567575        7.41319501110197        7.29666263660749     
   1.96783885097851        7.42477045338972        3.41449749683563     
   1.81683734286768        7.48596171107432        7.49203810688276     
   5.76265825208996        7.34430915053369        3.56706356298689     
   1.89584803718407        3.52316766424809        7.48350080435923     
   5.91291286487913        3.43403010509075        3.63238241101070     
   3.93377056882374        1.58973173895975        5.47841928941728     
   7.77019461734378        1.53249183356758        1.52301546243581     
  2.270929920948878E-003   1.48430586455032        5.49170773579940     
   3.95128128007672        1.54733671358166        1.52520696552599     
   3.89557611410418        5.44537421382395        5.47960473299147     
   7.81588958205969        5.45578784821589        1.56623721048477     
   7.79517301352882        5.38767309147804        5.50162755377163     
   3.90139692129606        5.42854078019367        1.56649839877947     
   4.12647335064821        1.64208523482608        7.42249177953232     
  0.219439143341908        1.68295041542398        3.47295551675146     
   7.56617751677873        1.41808034901581        7.38752552486925     
   3.66767972792437        1.49024493071085        3.51785791434771     
   5.88100493854428        1.34458736359421        5.23977148746037     
   1.94240964916684        1.43165849187991        1.37218886375501     
   2.00633404141897        1.83357667222074        5.69326595023137     
   5.85186674278591        1.61764673946736        1.81257657154317     
   7.72844270238989        5.66402720117246        7.48328440864591     
   3.68080419755100        5.49087965829041        3.55328825707752     
   4.25595422441402        5.37755440004134        7.47785601931568     
  0.103024344463121        4.94525769902213        3.50222122197123     
   1.95498045686295        5.15800522421855        5.63232815404632     
   5.84552054591717        5.19415779826760        1.81957852798188     
   5.83574573495474        5.58169303299549        5.34057952956520     
   1.97318793121330        5.66962303845156        1.45334960147906     
   7.64407616501196        3.47918537617769        5.69783424885050     
   3.67580456475093        3.51549284586075        1.51387514048142     
  0.247743938803343        7.34204810312595        5.42442286085743     
   4.35677053206025        7.38406757582340        1.53334518881669     
   3.77397365989506        7.44147153935431        5.59234968117700     
   7.76634076221466        7.41252895735575        1.73194814597997     
  5.546705592577372E-002   3.43688269579689        1.29818032842564     
   4.25763855624534        3.49708739774094        5.51941702646174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.716626761314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.175656003407638       1.780329502517166E-002  0.133107090894006     
 -4.576046487143677E-002 -0.490691861481709       8.372170143620816E-002
 -8.546452756103015E-002 -0.228035249282084       0.512127430004367     
 -0.195453484069739       4.533401170299996E-002  0.493562583237185     
  0.311828053675295      -0.220209641028853      -0.153552212614678     
  0.323324917874554       0.113664584370218      -0.287180355980448     
  0.294285429155254      -0.123029330608925       0.288523100830770     
  0.201557356985204       9.610171151994197E-002 -0.272135502496334     
 -0.386943837026293      -0.509297883497377      -5.747866282288561E-002
  0.496233734042361       0.412350587575687      -0.345048941313915     
  0.618833779312014       0.616663179568198       -1.07634641398377     
 -0.573630591742421      -0.165465614067886      -0.387425025081049     
  1.605329939071241E-002 -0.172028952954203        1.27347235675918     
 -0.566231305822315      -0.653507717912074       3.205043352991299E-002
  0.659843881279988       0.670280822037873      -0.458896087796943     
   1.20384364492447       0.579435433337945      -0.446387530107538     
  0.203176798621423      -0.262567866091759       0.603184750998637     
  4.662598298417833E-002 -2.869029086361176E-002  0.736813617733285     
  7.294750551801141E-002 -0.435151102518277       0.764276289982421     
  0.128024660576517       4.511389952797568E-002 -0.398505515661732     
  0.157842084759331      -0.306646770669568      -0.284260256575253     
  0.208161835454527      -0.456175821774505      -0.433504766318292     
 -0.673041283959305      -0.322143801327022      -1.102010687256470E-002
  0.281241687053825       0.567328317690914       0.103422438861761     
 -0.221046125481582       6.158438388751119E-002 -0.314724213599556     
 -3.146496632218287E-003  0.122446428250934      -0.559499717180387     
 -0.708074870374056       0.280791537708246       0.115373000347693     
 -4.817808601349813E-002   1.05235620347531       0.872745213252020     
 -8.619580443911236E-002  0.115295972326002       0.132255158877792     
  0.336001198898662       2.496169377868461E-002 -4.723470194543599E-002
  0.630131339253700       0.411224283540656      -0.254257593322624     
 -0.312126681032979       0.128155522819083      -0.319647076190855     
 -0.344563948144799      -0.410427573780288       9.345088434733401E-002
 -5.530934023617511E-002 -0.589699536237905       0.283208801044869     
  6.936745339625484E-002 -2.128313854586580E-003 -0.417453681361129     
  -1.05531515701190       0.151596088817654       2.451720516822697E-002
 -0.411265766043550      -0.553286371696939       9.275318959788363E-002
 -0.333832350162871      -0.423239551254446       0.510021072664987     
  0.299670559121568       0.409418632795958      -0.151574332938874     
 -0.277538564570615       0.431649339357367      -0.475384264505117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.592481101934375        1.13459008042276       -20.3607689750701     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.26470077957474       -13.2037437630114        5.05084508031283     
**************************************************
     Configuration num.     59
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.154218956313629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81752499329065       4.093815419395224E-002 -1.983752975296410E-002
  2.123030259807920E-012   7.82427151044454       0.123962347218688     
 -3.229516348093924E-012  2.019604071303440E-012   7.88609230943052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90371257172610        3.52539650106232        7.53193229734688     
   2.03330565500802        3.50961895445418        3.52145758044615     
   5.80668907285173        7.41823008479994        7.29669989638086     
   1.95714176266227        7.42286424382681        3.42005096108964     
   1.81526440246081        7.48853645760161        7.49874384606511     
   5.76509182962307        7.35607467362711        3.58188139419040     
   1.89570322128399        3.52329180785951        7.48557231765308     
   5.91572577660926        3.42952228141435        3.64161528431445     
   3.92924121445241        1.58972380992888        5.49048418700502     
   7.76646850035957        1.53954597670816        1.53374163959618     
  9.459182158701559E-004   1.48731308559157        5.49048138865769     
   3.94772850827686        1.54567946722967        1.52382601886822     
   3.89212376619808        5.46108838673568        5.49114498813148     
   7.81190529588553        5.46732401724908        1.57516087754891     
   7.79862641142320        5.38677869534252        5.51153240403482     
   3.90040952904326        5.43449871510155        1.58653747769188     
   4.12498291964978        1.66048982224529        7.42460883349309     
  0.221029755455842        1.67627352393565        3.46331015904788     
   7.54922426025911        1.42325385095278        7.42667712622645     
   3.68192556810094        1.48598067983273        3.51591584830671     
   5.87135158036892        1.32714847700496        5.24399949082294     
   1.94123849839481        1.44747272435374        1.37814261537209     
   2.00591898414614        1.84582530279311        5.69520653936324     
   5.84366986426455        1.62079776207934        1.81379632405307     
   7.72109068017783        5.68653107529795        7.49963135922044     
   3.66908555798756        5.51069500450775        3.55836544231786     
   4.26035710784513        5.38035532440945        7.50577422607890     
  9.923536264725416E-002   4.98619101083214        3.49415808285711     
   1.95137411954026        5.18409866263189        5.62747743662559     
   5.84232444176884        5.21020986428445        1.80599676881133     
   5.83231215143000        5.61372699109232        5.34822844017238     
   1.98425466445370        5.67995151811971        1.44631963344372     
   7.60676173843964        3.47906833630207        5.73175303381707     
   3.65586216707859        3.48279907553870        1.55597625748794     
  0.251887404788401        7.36964464911042        5.41830993196351     
   4.37267914304378        7.37188245996951        1.55911543144474     
   3.75468977029270        7.43390657314714        5.59447781345229     
   7.78390118303175        7.42511895192374        1.76737195500493     
  5.200745189286972E-002   3.44735526052079        1.28147769341218     
   4.27568177293088        3.49970873740158        5.55215954452958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.714887311387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213897392889956      -6.213364288890945E-003  0.232427426795241     
 -0.114023179767639      -0.473533443235654       8.381843638141823E-002
 -5.408199440777765E-002 -0.215975936478439       0.566751428271191     
 -0.126773689171570       0.104734854755221       0.518317226995732     
  0.242089298396480      -0.174760080140409      -0.160261148707948     
  0.344611928861194       0.126091781885953      -0.312394472842793     
  0.329421086963481      -7.117290007063878E-002  0.318798241540713     
  0.142190921054829       0.155122686009339      -0.277047534619384     
 -0.278373017264042      -0.517002488241910      -0.300412504879962     
  0.447672031069602       0.387732766010518      -0.499523165608051     
  0.468346402193022       0.617428707827620      -0.677919836732454     
 -0.554656675352647      -0.378051833612689      -0.217466502098150     
  0.125254239059420      -0.468151467969481        1.23830540743089     
 -0.525116515435632      -0.556380588921567      -0.120977296749285     
  0.422380659963886        1.02579760522515      -0.417154259259592     
   1.28676485300155       0.208156621294420      -0.607121382818026     
  0.171839133351991      -0.382949652934613       0.691263208914903     
  4.120648553742665E-002  0.139455617279207        1.10672884375809     
  0.143420590136759      -0.479282151207513       8.881943175719469E-002
  4.614789709425409E-002  3.451989367806352E-002 -0.239318598775207     
  0.283724956843656      -0.229894941882479      -0.247142691603533     
  0.145487011133775      -0.552345081243737      -0.486585125976522     
 -0.763893933599431      -0.283937774686327      -3.442092916662337E-002
  0.420757013157678       0.569200071015645       0.124577462675981     
 -0.161628734297058       5.269778618017062E-002 -0.490035108515177     
  4.514451374153070E-002  9.363534603381921E-003 -0.321471081134621     
 -0.804676710201687       0.287178363864181      -0.142288067363308     
  4.938238690483421E-002  0.722171656429930        1.13683432867008     
 -8.822480925016245E-002 -5.674769461099504E-002  0.208205511792621     
  0.428109946223723      -0.143600958599465       0.118023675333203     
  0.643484620988409       0.300001292242739      -0.207843256806626     
 -0.525823005972379       9.075416299359534E-002 -0.309756845988671     
 -0.143044404472957      -0.248125232818668      -0.126153758034862     
  5.302442946325908E-002  0.212731342147730       0.197833913981770     
  7.506998746514164E-002 -0.363017068735560      -0.321311788222411     
  -1.14606432516688       0.351845518288718      -0.120234892229038     
 -0.407088150140469      -0.171171970856776       0.181036678848809     
 -0.374100851509216      -0.415074772987843       0.439603599606254     
  0.303892749163989       0.356284684648792       1.287102760411030E-002
 -0.378915262892956       0.458806546316762      -0.627979744135377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.624778950155745       -3.37463803215638       -19.2484287929646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.78697201532691       -12.7012871875183        5.25422101660889     
**************************************************
     Configuration num.     60
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.154218956313629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81623410738139       4.220383334880555E-002 -1.324612673379049E-002
  2.123969852818672E-012   7.83119262547396       0.127467983614929     
 -3.227220956596434E-012  2.015821944034504E-012   7.88466453404147     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90174799455451        3.53455872251773        7.53861886859861     
   2.03645754057742        3.50833161249476        3.52567152155003     
   5.80147875101211        7.42167444688828        7.29631711500743     
   1.94741325554835        7.42138288134814        3.42547748949026     
   1.81429600960727        7.49082578581790        7.50357350613433     
   5.76962810105445        7.36776425455635        3.59412801962833     
   1.89697078412346        3.52383259333301        7.48757688747894     
   5.91903001089280        3.42427535305634        3.64874373698417     
   3.92478046676655        1.58837413498244        5.50190206182094     
   7.76553742694485        1.54595809296960        1.54344851603541     
  8.845833535828106E-004   1.49225099103201        5.48670821642941     
   3.94245366091403        1.54257093756000        1.52207152350822     
   3.88873635998721        5.47581437955798        5.50490903124122     
   7.80843095184133        5.47661509342200        1.58335236012551     
   7.80398199803630        5.38700179489715        5.51909408486489     
   3.90274059750205        5.44044976094049        1.60415716230029     
   4.12605428545871        1.67036988052390        7.43791337199137     
  0.221265090905066        1.67147103450400        3.46934795809506     
   7.53723682332137        1.41872157657700        7.46682991674435     
   3.69872837076000        1.48219563213308        3.51046917477066     
   5.86557679807965        1.30542872502182        5.24328702714620     
   1.94310286963664        1.45536240114826        1.37831112647526     
   1.99372940999594        1.85082163987396        5.69515960415734     
   5.84047211904200        1.63402037793458        1.81608686046177     
   7.71301721102626        5.71019867913295        7.50744520774981     
   3.65917729922344        5.53125543620069        3.55872184441137     
   4.25290765051140        5.38492213922021        7.53023455297451     
  9.830410242258926E-002   5.03745486790029        3.50013486246445     
   1.94815223859467        5.20914017253890        5.62533078885436     
   5.84618504584819        5.22440935090640        1.79121305005563     
   5.83746010927553        5.64959199007730        5.35065415328572     
   1.98794991237018        5.68998417243833        1.43258377234050     
   7.56657499554022        3.47547617804050        5.76186409820563     
   3.63910581263879        3.45563613566028        1.59955533329287     
  0.258625448468991        7.39270080431122        5.40466189367496     
   4.37121280347542        7.36396226916054        1.58236915738523     
   3.72964352724454        7.42092973818496        5.60016999385825     
   7.79525014710665        7.43173520072978        1.80986527023385     
  5.473250693489580E-002   3.46376800051307        1.26672934937678     
   4.28801895078831        3.50817670562488        5.57384358376688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.745895730481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278602780926641      -2.306604903193596E-002  0.344806296973355     
 -0.171710195217627      -0.424443438737700       0.104890805693789     
 -3.304546950345724E-002 -0.196630491328226       0.612254258415000     
 -4.966856599825164E-002  0.138669489851219       0.533541061824777     
  0.182344142556734      -0.149339732294003      -0.180069766925814     
  0.349690798036979       0.139041670280501      -0.369383048781853     
  0.372821282028458      -1.868666826030428E-002  0.334319406229302     
  7.495806057932299E-002  0.214429639688259      -0.261716816591195     
 -0.214439368166967      -0.508466857714317      -0.467035619165754     
  0.424501302634028       0.310102544011980      -0.429058565221661     
  0.295198721623463       0.493819591325408      -0.313275994331126     
 -0.425155505828371      -0.548930467637525       3.254467900475664E-003
  0.262780404328766      -0.762661976999023        1.06084690398517     
 -0.444968065263035      -0.423739427156576      -0.213726926541613     
  0.187759569609115        1.27178433851110      -0.343949756296497     
   1.17488259762679      -2.560985796236472E-002 -0.721398125519871     
  0.129678770722990      -0.433079258618089       0.493675016714605     
  4.618262107734402E-002  0.307516862182717        1.13303382373850     
  0.175023159827322      -0.491111013504667      -0.515807946830751     
 -5.271679151325839E-002  6.032988544308588E-003  1.553783223109523E-002
  0.285876417087075      -0.117824697510449      -0.150282802454021     
  4.020161200420974E-002 -0.611614120214786      -0.496849496773891     
 -0.619919939639613      -0.213801486362037      -2.296971915542085E-002
  0.439650170947053       0.524810420821526       0.120976988712984     
 -0.116226639955310       2.362940960660245E-002 -0.489112691086294     
  9.402613049503664E-002 -0.104121490501564       1.027974585084920E-002
 -0.801936413456445       0.255862053469318      -0.404405786382634     
  0.133840435480560       0.385053607058367        1.11865540209837     
 -4.728807089215695E-002 -0.232607338133696       0.266760539935879     
  0.389175365225611      -0.270263747439313       0.250586517630910     
  0.484745739636112       0.157409638681699      -0.120309593508306     
 -0.532573692301441       2.198607921459597E-002 -0.257345383451868     
  8.491985532090619E-002 -2.292150089306294E-002 -0.330738168851028     
  0.158921172692181       0.828094397359977       6.765977705147541E-002
  7.259990641921346E-002 -0.603355558990328      -0.201452818481021     
  -1.12489973666094       0.530718688683037      -0.241419145855980     
 -0.372771789220041       0.347057154194382       0.254984836639480     
 -0.431648051197143      -0.264772824152340       0.328145244562610     
  0.308308627806103       0.187160608632984       0.178126266687907     
 -0.464979017044065       0.319224596342746      -0.715582088970922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.69352816375700       -7.54428901289071       -18.2532839462471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.00744078696745       -11.6788030285355        4.31557057620510     
**************************************************
     Configuration num.     61
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.154218956313629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81476764345019       4.304867748235742E-002 -6.640415358419889E-003
  2.117559549485005E-012   7.83771576076319       0.131142167790299     
 -3.221274384240342E-012  2.001494061940137E-012   7.88214658717130     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89976666170815        3.54373490760039        7.54491641386057     
   2.03912259612919        3.50535394419324        3.52926305068118     
   5.79613161901828        7.42325217044204        7.29599467591572     
   1.93728056953211        7.42070250049782        3.43216241133651     
   1.81341627940551        7.49220501879776        7.50713902772118     
   5.77533601587050        7.37919630559240        3.60415321323113     
   1.89889241152640        3.52417818626841        7.48992332014480     
   5.92161987171991        3.41965087479561        3.65495776771121     
   3.91994741597792        1.58637041150655        5.51111551052974     
   7.76535033109305        1.55257531306586        1.55168046651402     
  9.497073995214846E-004   1.49784419369784        5.48183173295300     
   3.93675383405709        1.53718057895143        1.52017997631354     
   3.88648493872371        5.48854636421321        5.52133241155935     
   7.80427896352585        5.48372380730295        1.59064387475465     
   7.81003052041363        5.38933502036974        5.52419936910163     
   3.90783499023728        5.44585790916691        1.61975259714494     
   4.12972359434542        1.67077135942732        7.45748731853229     
  0.222272916132318        1.67173725359427        3.49046266981013     
   7.52825752459407        1.40624152123257        7.49613199660254     
   3.71488624347887        1.47736134019361        3.50614696430969     
   5.86235584395857        1.28236437220712        5.23882387212679     
   1.94811048081384        1.45552187674234        1.36977939929374     
   1.97050303703236        1.85106120299015        5.69347708699890     
   5.84201882158727        1.65692379574081        1.82108492243546     
   7.70176744763970        5.73395282317698        7.50787008158559     
   3.64795593241037        5.55028157084914        3.55771768920101     
   4.23462706210258        5.39202540876842        7.54690086000116     
  9.967182556591192E-002   5.09317042858429        3.51966951175296     
   1.94622918891643        5.23083493893774        5.62648772183852     
   5.85658243065962        5.23308984171860        1.78076036309490     
   5.84761177505693        5.68766487040281        5.35088204402183     
   1.98073555972323        5.69859230572382        1.41672926108297     
   7.52655546476804        3.47309017669401        5.78533676375415     
   3.62582796151821        3.44026210800705        1.64403153112376     
  0.265243331457608        7.40712714420967        5.38904898143329     
   4.35434142595121        7.36155818405870        1.60116420398434     
   3.70167730575572        7.41341537418148        5.60946131323245     
   7.79998141419185        7.43268351261980        1.85759883115666     
  6.140510682647227E-002   3.48136003170351        1.25633266519924     
   4.29261139645193        3.51977613186358        5.58285944582329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.810951267125     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.370263229718726      -4.510285406917885E-002  0.452601682533374     
 -0.223716941971418      -0.353027185430126       0.153854093355296     
 -2.277589531648775E-002 -0.164767954189499       0.640365405597922     
  3.408321809983889E-002  0.157916302853022       0.537759149266676     
  0.135001107351670      -0.139604404683793      -0.203408962201045     
  0.334909859664569       0.157082066298465      -0.450595753458692     
  0.420142558628921       2.822584267662609E-002  0.332063642218287     
  1.275963069025059E-002  0.262026853302835      -0.236075582956694     
 -0.216422391963558      -0.474417574504767      -0.541637828255887     
  0.456729796831573       0.180588460944956      -0.206900548642859     
  0.101198359758768       0.280690750670226      -8.482274957274646E-003
 -0.251964955130776      -0.584758409396314       0.292255489415804     
  0.374682045426530      -0.956974573907502       0.779187842534470     
 -0.315165059867969      -0.285894384055709      -0.169068371815506     
 -3.404137299226047E-002   1.42142901040103      -0.230658615439925     
  0.883153644743348      -0.139453139225606      -0.798826115127576     
  9.377336163159782E-002 -0.395626788395410       9.353869303899782E-002
  4.570639613804714E-002  0.439303905549101       0.773739982733115     
  0.183480466943198      -0.458398395995504      -0.857016957797673     
 -0.155858655872880      -2.042463402100115E-002  0.249770406833935     
  0.199267910197052       2.870135998748163E-002 -1.987599438046210E-002
 -9.357046633551031E-002 -0.625303956611589      -0.454759290329617     
 -0.260936296425508      -0.125106378628685       2.634592408430095E-002
  0.344138966584972       0.434627710731791       9.762259271038679E-002
 -8.409666650732832E-002 -2.582352502535927E-002 -0.335106092008956     
  0.155106253734385      -0.197144312980788       0.339340336999147     
 -0.708826582661654       0.187918483722389      -0.576161425504783     
  0.200232875795201       7.326064783512325E-002  0.798105147428634     
  1.227169982069074E-002 -0.397540180058844       0.318403159008768     
  0.165840418275854      -0.316687038511858       0.324925892385629     
  0.236675298456040      -7.898556820941786E-003 -1.055980696322924E-002
 -0.286597796496985      -7.379334503318931E-002 -0.171892470122621     
  0.317056083836929       0.155821603119146      -0.502295676354438     
  0.268498910253387        1.13269198996427      -0.105605194284366     
  6.440138029390373E-002 -0.672325147557559      -7.767985266675057E-002
 -0.996626791705353       0.664309465561970      -0.318893877312839     
 -0.310048689194393       0.740070648270189       0.307326811393081     
 -0.511362799658724      -6.328757846153480E-003  0.173223748469348     
  0.313203130002252      -2.240464647683573E-002  0.305640954187164     
 -0.514880945665239       0.128965129232219      -0.720316270211487     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51759587332324       -11.1060410491391       -16.7237143176279     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.30694353456196       -10.6269745861851        2.30961021990121     
**************************************************
     Configuration num.     62
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.154218956313629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82730416443991       7.711174141252275E-002 -3.771095767509870E-002
  1.612414336021020E-012   7.87058825798350      -7.713592003525303E-002
 -2.247217237456649E-012  2.038556821333734E-012   7.79356149604691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80212526156892        3.58199766056266        7.49339657828015     
   1.82272026469198        3.54699523751725        3.59019362693480     
   5.70942741870900        7.50533254642721        7.25733846660888     
   1.67183869148848        7.52816013162453        3.36588159812429     
   1.74031389837126        7.41859378928657        7.28063108040425     
   5.88563742542260        7.46607379677233        3.48994509670956     
   1.89307539714429        3.51814577753716        7.64708471230004     
   5.83919772516686        3.47305597761533        3.62883184761143     
   3.72901499886558        1.56199353189210        5.48893146914079     
   7.67318085025275        1.60308092646329        1.56946572820880     
   7.64040214368423        1.57077148610245        5.51982965000807     
   3.78799839753740        1.54003912172235        1.58006861351921     
   3.71639768547529        5.52412609590560        5.41449415800797     
   7.70973478325768        5.49277963520716        1.44046149068673     
   7.63730391980193        5.53391851766723        5.40738320951043     
   3.73778630635289        5.55517843582986        1.57980979559148     
   3.92154219787815        1.85245180971498        7.45212686097033     
   7.76285574754056        1.89474615260719        3.54328934444365     
   7.36543307741814        1.38301797995408        7.46252509750555     
   3.48472098548627        1.33914241704316        3.55684579983939     
   5.68497833901606        1.36852997490733        5.24974937022762     
   1.85443385163120        1.34517825082989        1.32643395962985     
   1.75691397634864        1.71133154470527        5.78702522417788     
   5.64648219410251        1.90796719196688        1.70092884666489     
   7.56339467927394        5.79735859689635        7.38578143551286     
   3.48698251378668        5.73108714126196        3.49532665598226     
   3.92730733153060        5.17017415889896        7.36788783681728     
  6.974750805512749E-002   5.27355560336378        3.45550032407764     
   1.80567540170277        5.22332700106202        5.71670942786284     
   5.81108119359803        5.24694559599398        1.70639629105273     
   5.67184985992043        5.74084246139831        5.28659271825351     
   1.86155010347031        5.66844946611430        1.27715495288734     
   7.54118118565092        3.55207822782856        5.78732796254577     
   3.53256766046331        3.50895546834777        1.80694068844362     
  0.166719862620757        7.44061424638279        5.09759793925542     
   4.11259964788449        7.47091016208054        1.32554912907184     
   3.62543918628166        7.45590653498286        5.71003401039482     
   7.52609692505643        7.48098123703965        1.75582299341460     
  9.582260374702559E-002   3.47584789717829        1.44183697321110     
   4.06031829559622        3.58540152780571        5.21904993402205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.550896361437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.507614409301931      -0.147624064162801       7.437436285957517E-002
  0.224626919279824      -0.249891595975268       0.406801774098258     
 -0.484891672538113      -0.295999465480517       0.124070832391445     
  0.855992792355925      -0.269527862299172      -0.501515895002484     
 -4.915945251963481E-002  0.114994489627896      -9.701745434626990E-003
 -0.952374730361678      -0.182520656502386      -0.411064965851376     
  0.435599574724115      -0.152758849014474       -1.21114503600497     
 -0.100089151134718       0.557806749327008      -0.494592001617129     
 -0.133298908383364       0.405493090644324       0.313074483882384     
 -0.300281341668352      -0.128468777336445       8.447968612931826E-002
  0.685303768663422       0.980884548920270      -0.359897495650131     
 -0.545927840163378       0.424121894405337       0.438334772076861     
  0.255934160364387      -0.732453866501055       0.698022526539464     
 -7.912849983039510E-002  0.646197724425590        2.13203416372739     
   1.20836897193338      -0.501612772003754       9.961770055977644E-002
   1.81892863523651       -1.25177028185916      -0.862547362522259     
  0.327756070480744      -0.200196978937158      -0.491414504236669     
  0.492763642393223      -0.355820474559889       0.110830762043885     
  0.297814292829976      -0.205166838641269      -0.558845331450052     
  0.149495829289461      -2.957328387772631E-002 -0.289547843303009     
  8.378997615564300E-002 -8.652673426877786E-002  0.159078265720587     
  -1.05449170046307      -0.366133430569777       0.262181889117356     
  0.409228037569752       7.856548879154045E-002 -0.190957855446042     
   1.73989316546063      -0.342754404624914       0.418428197744693     
 -0.423362476548743       0.284979532452166       -1.50853809434140     
  5.843676120668329E-003  0.281493699130314      -1.511315546887275E-002
  6.472363577897314E-002  0.625170286430507       0.549765509908643     
 -0.100176637418372      -2.579985204539341E-002  0.713193046685920     
 -0.366907314818331       0.123711886803186      -0.339762104167473     
  -1.18292586625839       9.449073884265387E-002  0.127074786961441     
  0.565772734881485       0.183073817678377      -0.252082050909608     
 -0.723448194806621       0.353731921415459       0.171375562562056     
 -0.371575652700759       0.286365806787479      -0.351432180282823     
 -9.881463332174821E-002  0.600000356725245       0.156112087753833     
  -1.05499719395103      -0.424670220150067        1.13389415674959     
 -0.281914006332444      -6.229973151117790E-002  0.127902580097463     
 -0.202276723940703       0.575608014195488       3.681551428145353E-002
  9.548813034453682E-002  0.342976068562829      -0.389070974093141     
 -2.983219824141750E-002 -8.314989050028364E-002 -0.172613532609706     
 -0.671201454291880      -0.861652616243688       7.747152675299593E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0602910467324       -16.8072017705599        13.4127874231579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.69351633435469        7.62567160869722       -7.13763571962003     
**************************************************
     Configuration num.     63
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.121876800676228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82209070575236       6.826369390944478E-002 -0.119652893230079     
  1.763780700430698E-012   7.80214356906739      -0.126145559386668     
 -2.425276761442223E-012  1.997279314260265E-012   7.86596790174525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.62134987702104        3.30356911464334        7.59341888631006     
   1.81735584474376        3.32913563605195        3.69332761896397     
   5.52378663233270        7.36352708088377        7.30846895220017     
   1.66541902174827        7.17808191080127        3.46784233076371     
   1.61708847269545        7.25809570158909        7.37007970461107     
   5.64401389972145        7.33199386886414        3.24586828330788     
   1.81799534952420        3.21658474807917        7.56832651134483     
   5.81304833166860        3.49298408346655        3.58557438968684     
   3.72118368000984        1.39876636137271        5.46881734365866     
   7.64636597016828        1.47821424847406        1.53315558535395     
   7.56221657473006        1.54367397486549        5.45755421529379     
   3.74583243529968        1.45569228467120        1.65013855887200     
   3.68839860978942        5.29388064592705        5.44854613396781     
   7.62190662697434        5.35372906050593        1.38078464645092     
   7.64330315073927        5.38669005150573        5.36326006894987     
   3.69485677076899        5.32338195146718        1.51395078237901     
   3.74239938334467        1.60268244751630        7.47806945167442     
   7.71646427460948        1.80316883461979        3.52508441383344     
   7.49533073991906        1.27642204840976        7.41185133812790     
   3.62310208289951        1.06163101815971        3.57582435761288     
   5.65668386575041        1.09003732194948        5.28152324468213     
   1.81499377424082        1.20339171275676        1.56231016207186     
   1.70952118953192        1.62425522380729        5.63890782143150     
   5.74701974704383        1.64049695298775        1.74318446299843     
   7.45103065436043        5.77239963359227        7.28521602433125     
   3.59300319053173        5.57270332690002        3.49833114775519     
   3.90840630392731        5.01467854528191        7.44589079979541     
  6.455646945907258E-002   4.98005061603563        3.45140446577329     
   1.74666837576977        4.92700146513769        5.65731494428668     
   5.65295074435051        5.11279915456128        1.73430036986082     
   5.61990816438581        5.66947485971175        5.26780007989874     
   1.70629532807948        5.51170008200593        1.28064846305036     
   7.33451933745972        3.43896362313574        5.74214656640828     
   3.53091446850409        3.36836809298307        1.84131080494141     
  0.212585578672134        7.30238241590617        5.24810199126199     
   3.97084671549001        7.27722860911400        1.38268354655874     
   3.47912675229238        7.18338830826550        5.70171570597802     
   7.51895728476700        7.34832105996022        1.67037053649303     
   7.77072490987687        3.42877310479301        1.15019386977254     
   4.00250073621058        3.31232322220594        5.29383484344231     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.853857963062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.296103793066898       0.244025172521348      -0.297797007497843     
  0.261486985632837      -0.244773720906488      -0.302228449136409     
  0.217959934809300      -0.321910896476634      -0.301378633131206     
  0.717638280736265       0.315715817140015      -0.719675599481235     
  0.287223647293402       0.280944268467618       1.968702985484452E-002
 -4.388821359026972E-002 -0.491786739125147       0.655993718311868     
  2.804028128239642E-002  0.496694727844508      -0.216210616957073     
 -0.331273894885337      -7.952064561661469E-002 -0.163360099406646     
 -0.549975750633948      -0.735636546466466       0.712076978689326     
  0.661351100444298       0.353991484593162       0.103693058716670     
  0.835788231401185       -1.43921195622710      -0.110921679377602     
 -0.184698350266377       -1.07160828986516      -0.433033851078937     
  0.593786184083958      -0.184527761257441       0.316952342392668     
 -0.280677654497402       0.413632159589555       0.112606876698486     
 -0.862377089812708       0.197903816819306       0.250713413108364     
 -0.152500134685997      -4.419977497811225E-002  0.381810029439417     
  0.536030673975921       1.090755628805628E-003  0.370125068586639     
  0.125716204650185      -5.467079587266088E-002 -0.571849629716517     
 -0.196059918142958      -0.301382153075250       0.383519585882597     
 -0.254306687662070       0.394588435307379      -0.203967683507851     
  8.545377058539606E-002  0.328694613489852       0.530900582543942     
 -0.537921508301258       5.337674188562967E-002 -0.160537730469046     
  0.587200093955699       0.365311315984921       4.389642672319374E-002
  -1.16052357050046       0.176504505915290      -0.147745285831986     
 -0.163047524959640      -0.363142551956718       0.376983651846658     
 -0.414184229575448      -0.254602155832644      -5.087540912116159E-002
 -0.256359887855440       0.315291545706810      -0.302823568469405     
 -0.300964784123763       0.461861695883062       0.752277472808712     
  0.146996910557085       0.212447436171727       4.858114184536578E-002
  0.305086718884214       0.184226230342745      -0.344405619935409     
  0.913394482034773      -0.177740348040531      -0.325862569221007     
  0.969077497417085      -0.119852279470048       5.954183721701135E-002
 -0.243770859277738       0.653366082546094      -0.129918642984745     
 -0.109318113844239       0.457338439600220      -6.316854554696244E-003
  -1.00563001844766      -0.574966340843224       0.310517544308784     
 -5.587447270049235E-002 -0.152454259959286      -0.615746248827478     
 -0.378031274104776        1.01705563361759       0.145117287779662     
 -0.132188463561356      -0.499842348599102       3.810300040458418E-002
  1.145456997100835E-002 -0.150195361904284       5.334231342840720E-002
  3.393678238455035E-002  0.342604772673951      -0.262490719350790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.08804364749093       0.662779396371383       -9.98421535443448     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6499626607388        9.83721671878368        2.27347416013720     
**************************************************
     Configuration num.     64
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.121876800676228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81806285314826       6.977144746955567E-002 -0.122574791271710     
  1.770783917464069E-012   7.80560423013279      -0.125973258147994     
 -2.426713700118335E-012  1.996624990638427E-012   7.86180558098847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.62984919471315        3.30366007226878        7.58430999601478     
   1.81266367800763        3.32974014246403        3.69112493667383     
   5.52821839842743        7.36917036984567        7.30868065805395     
   1.67917961625686        7.17758596589807        3.46735423178163     
   1.61125143486849        7.25895871304837        7.37957916336476     
   5.62983789269712        7.34252166462761        3.24285049769278     
   1.80202538119952        3.22147158900206        7.57005687976892     
   5.80111266469883        3.50233712671359        3.59237960832650     
   3.71877847400475        1.38842546277456        5.47576263123101     
   7.64275822920221        1.48509697192397        1.53039390656304     
   7.54948317903310        1.55773169500614        5.45196499302899     
   3.75153810939062        1.46063885683418        1.65879393445524     
   3.68903959171277        5.29758465221554        5.44711190749079     
   7.61292890938083        5.35162063222502        1.36504043776185     
   7.63737233220516        5.38354132213033        5.35728000859545     
   3.68518495707962        5.32605473884161        1.49730528741615     
   3.73555899606712        1.61269838253289        7.49003863494579     
   7.72360388936049        1.76889707185685        3.54530855880495     
   7.45651213898094        1.24421196542985        7.42843679181683     
   3.62654598317861        1.05137476409172        3.57373189613048     
   5.66127371787097        1.08679640572036        5.29651510446256     
   1.80756920954227        1.22077599064018        1.53719402695223     
   1.70978106013932        1.60716667387877        5.64265735193864     
   5.75351869585601        1.63878613293432        1.75563617361562     
   7.46539955939434        5.77579038978956        7.28498847184472     
   3.59725842607583        5.56350813339039        3.51466795738994     
   3.89954754028755        4.98048992856053        7.42294623588105     
  5.605675957891296E-002   4.98424098977983        3.46033305123204     
   1.74892714438513        4.90924663888294        5.66065012611583     
   5.67961432892035        5.13146028411708        1.72183493869522     
   5.60982968190423        5.64711905612565        5.26686268909374     
   1.73441836843913        5.48188223344046        1.28154523506884     
   7.31949188264980        3.42577066242633        5.75385482817110     
   3.54320502002100        3.34841000148795        1.83577511181559     
  0.210588697043771        7.30164489694232        5.22310732844555     
   3.93840512171724        7.26598521567906        1.34387762735004     
   3.47851265223963        7.17629267730641        5.68372552031419     
   7.53429389340992        7.33823027605368        1.68756386724342     
   7.77404184393097        3.44063564943568        1.12651060022204     
   4.01815736231986        3.32552771952088        5.30643158162713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.774188142957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127030806529689       0.178092539185988      -0.259678622381713     
  0.311563371217970      -0.248977404103262      -0.287026796949519     
  0.188551256733089      -0.364247298012537      -0.331371214836847     
  0.611116074996440       0.314238080451587      -0.720794537819808     
  0.319544662975435       0.331639876446225      -7.410269391379852E-002
  9.685395355105476E-002 -0.579868319555063       0.637072737915403     
  0.253047199786174       0.412993700438114      -0.334575107324263     
 -0.311281874823228      -7.017135380583503E-002 -0.243557881139983     
 -0.507616294036636      -0.372987288333865       0.703775087803082     
  0.719341611130994       9.661958883891048E-002  0.278430792718804     
   1.10633613290090       -2.06286609432296       0.267800380322315     
 -0.365668725053164       -1.40265609309161      -0.737951742293910     
  0.464905908386337      -0.473441756798174       0.425780682910360     
  0.207284442945584       0.626206547425374       0.463533989569274     
 -0.759105382998383       0.328850564985640       0.261606636982390     
  0.354292867482928      -0.399787210197770       0.551302547988525     
  0.602402854500552      -6.891000059169666E-002  0.173163895853335     
  0.100857414137647       0.220417482888120      -0.976235007137212     
 -7.627528857309683E-002 -0.156289939776554       5.065059349680062E-002
 -0.261718444489330       0.441767561150640      -7.232561879906318E-002
 -0.124598251661426       0.279475482291181       0.440547981044636     
 -0.342838218777437       4.466924288033966E-002 -3.747413509586549E-002
  0.507628963630656       0.438147141359353       9.283406181046321E-002
  -1.34946269159335       0.149872868118180      -9.512530106882161E-002
 -0.248054096152845      -0.374929000552262       0.219046394174884     
 -0.395738898122130      -0.246705919226991      -0.595113504024219     
 -0.255112509702712       0.485133693215722       4.569085901218339E-002
 -0.253219135590740       0.311899280382711       0.571796288260119     
  3.890495350076035E-002  0.282386157482897      -1.750233082168291E-002
 -0.223763479560981       0.138073473775326      -0.318506557051497     
   1.09478969984186      -3.139297801063529E-002 -0.299951227715553     
  0.391406646405862      -5.056520613803105E-002  4.228165913810205E-002
 -0.167186589842099        1.02095765114861      -0.151324683304274     
 -9.268933642630642E-002  0.957882808361673       0.116239180803200     
  -1.04697372046283      -0.670125970788206       0.521120005501867     
  1.991979924651789E-002  4.431189507143576E-002 -0.431200129917891     
 -0.423645215116733        1.23778316702361       0.298296351516462     
 -0.150799843758120      -0.211670282366637      -5.194045916358002E-002
 -0.116482168205885      -0.449401461989843       0.222313635100512     
 -4.719240719998891E-002 -0.101664798157229      -0.344411707768364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.71387113007898        1.47694277814709       -8.76893439942100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3029093198008        10.7771181504519        1.26547375914239     
**************************************************
     Configuration num.     65
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.121876800676228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81376681313882       7.046607722487258E-002 -0.125915954778459     
  1.774497160567863E-012   7.80904556360492      -0.124877136003504     
 -2.432538944888500E-012  1.990885871952889E-012   7.85789858734759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63818460571025        3.30474703716551        7.57470280793762     
   1.80752489411915        3.32962549989009        3.68892438342746     
   5.53292969126107        7.37355744396606        7.30928704966457     
   1.69408329697788        7.17760880016944        3.46617517954045     
   1.60641890857388        7.26194471190562        7.39003072426722     
   5.61613114523200        7.35137571224714        3.24304656077965     
   1.78717943776504        3.22750058786263        7.57093356459714     
   5.78820310851396        3.51067697796559        3.59782896317181     
   3.71456895568709        1.37701785886513        5.48456948894603     
   7.63983725735872        1.49128237940105        1.52806940675492     
   7.53967164723092        1.56642380708238        5.44709566503159     
   3.75592640650190        1.46132160554829        1.66641725186028     
   3.69027738846815        5.29893136134064        5.44733707160808     
   7.60439661972640        5.34980395431628        1.35166965852384     
   7.62949713015273        5.38041611506980        5.35251525050430     
   3.67709427636271        5.32736334631374        1.48197293461680     
   3.73690438744753        1.62020747763416        7.50732640805571     
   7.73243760900329        1.73967711688864        3.55098863752046     
   7.41750707728516        1.20804064769193        7.44371002508034     
   3.62396870196383        1.04761316555010        3.57069095289158     
   5.66314216092663        1.08845079102621        5.31602229469208     
   1.79231032270191        1.23844593528824        1.51070471739959     
   1.71778983386178        1.59928004809978        5.64827367242315     
   5.73937483690758        1.63965581283325        1.76382102880297     
   7.47796199110172        5.77369458589113        7.28988936053138     
   3.59572269951805        5.54999977650806        3.52142147228072     
   3.88691391970556        4.95180532355168        7.40038961427362     
  4.092538295441167E-002   4.99691138426407        3.47709024672297     
   1.75000239320125        4.89554953296910        5.66446095408469     
   5.70391760538938        5.15127936695149        1.70709819267578     
   5.61385051696521        5.62226261283231        5.26235349773632     
   1.76774491378236        5.45466847509510        1.28264406981028     
   7.30326644878480        3.42753602371677        5.76401947657626     
   3.55184331204161        3.34032789150774        1.83481402940652     
  0.195691991789366        7.29326703905175        5.20732493919734     
   3.90672749628713        7.25691544578072        1.29789840486689     
   3.47349352876921        7.18624013484821        5.67191612048188     
   7.54730201610626        7.32464976984911        1.70447820792863     
   7.77559210737804        3.44580303918949        1.10501895883546     
   4.03084795996275        3.33994624396617        5.31113299190122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.716513636864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.798577887910959E-002  0.115511943998685      -0.218943529229785     
  0.346459544014666      -0.209021792865945      -0.267996914245191     
  0.143176651342022      -0.421055308394454      -0.364504752328994     
  0.439516781164287       0.304026034507967      -0.632824492713685     
  0.344411370691802       0.352141518081848      -0.152596761688967     
  0.228649644189222      -0.640178931128251       0.619702984241858     
  0.483088950319584       0.338328783575380      -0.440584932643379     
 -0.291771919756997      -6.837484764800793E-002 -0.324473022659331     
 -0.412436988009201       3.820291636521064E-002  0.696843058217720     
  0.464781860479888      -0.166832255882506       0.418029079130440     
   1.29189393590703       -2.37682978934631       0.522481359870795     
 -0.657726550889724       -1.44977545628804       -1.01307100680997     
  0.355365609441395      -0.503578051085087       0.458564164628568     
  0.706920865383853       0.761680199352408       0.809222816237496     
 -0.605187062729733       0.458958139381484       0.340402119217077     
  0.920416257770299      -0.665516248140523       0.650548615978000     
  0.616067996480781      -9.105964742419284E-002 -9.021515820879747E-002
  6.658352484342048E-002  0.407810901358944       -1.11348346601654     
  8.316540317095676E-002  5.146658347483169E-002 -0.254876044286387     
 -0.263957320833210       0.428886076805720       9.334283574627573E-002
 -0.278759109492956       0.216927794435739       0.303768134006841     
 -9.403124293703856E-002  2.214649532800015E-002  7.160744579479870E-002
  0.281704558171854       0.452003360854100       0.114995116876616     
  -1.06166222970219       9.409717849480112E-002 -4.093411488737842E-002
 -0.316154522351473      -0.367189234741818       1.182053785678448E-002
 -0.344587587760693      -0.174922861957294      -0.914292347132517     
 -0.211378853983128       0.620578746788381       0.377929491464914     
 -0.151050228636307       0.108139061020242       0.324509479148007     
 -8.052272160354798E-003  0.359684394987961      -9.177319388016357E-002
 -0.702473513514205       7.902607577761876E-002 -0.274298679532610     
  0.981159418661206       0.149615643101791      -0.266705435487672     
 -0.369944160714015       2.112575623615691E-002  2.676778302562002E-002
 -4.612118647066335E-002  0.966618213607436      -0.205585572453043     
 -7.290679354226341E-002   1.12229677964708       0.189334234564749     
 -0.943985484906956      -0.594106403283942       0.600372542136864     
  6.559458988841373E-002  0.220971994559443      -0.207465225951225     
 -0.387073455170424        1.05527456439280       0.352246309498029     
 -0.175975299964705       9.310026776554374E-002 -0.122571404445469     
 -0.243562841650006      -0.615850108871511       0.393348508906582     
 -0.136623511484133      -0.491198057459759      -0.381576966821428     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5661644937977        1.02839214970509       -7.14460986952474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7561619816492        10.5507298162874       0.595433703331006     
**************************************************
     Configuration num.     66
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.121876800676228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82797972941315       0.118557122803771      -5.318907578260186E-002
  2.122838535202807E-012   7.89796896487649       4.231626662875863E-002
 -2.265647552614734E-012  2.060853448948697E-012   7.82210900663772     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65318896674372        3.15852423607216        7.65037588065213     
   1.71367786676778        3.14280346449961        3.95480760250954     
   5.58730418017847        7.26263653758495        7.68151009199612     
   1.66608227735886        7.09214067974609        3.78555066623978     
   1.80000706913916        6.97260738503219        7.66257264122467     
   5.59041224688172        7.03661216005139        3.66817489645544     
   1.85826690756132        3.14494644796203        7.64328687355090     
   5.70204618249638        3.03395740245002        3.78477447238211     
   3.65810689630545        1.08282685002995        5.70226074499661     
   7.57591270904794        1.22369662121841        1.75254391856332     
   7.61091824624672        1.21707269332925        5.72515141635325     
   3.63891546000295        1.10918538079757        1.76791324066022     
   3.66114248742733        5.08987285009536        5.65303143143475     
   7.52220757705261        5.12200389825542        1.75685906193906     
   7.60979049251446        5.19103662618882        5.69662439518070     
   3.57541096518403        5.13471310234123        1.83970700960519     
   3.76209279749770        1.21034103093054        7.66076262939580     
   7.77814005725836        1.22123126147651        3.67285910964206     
   7.41183407586374        1.31137392771677        7.63777470729420     
   3.62308421950892        1.05047645921281        3.66651741676013     
   5.66354091294585       0.878400406671912        5.45130288039459     
   1.66390775667412       0.836024798768334        1.62149512633084     
   1.76706445107730        1.44860441583052        5.78727506196933     
   5.58500942677469        1.31843313390613        1.78557604234977     
   7.24841722598469        5.18910392480984        7.68982815840469     
   3.28968072525049        5.25719218539126        3.74523355088076     
   3.79392254116473        4.91205961289363        7.65156918642895     
   7.82393972440240        5.26154823981596        3.68787081301195     
   1.73861518775543        4.66632773288047        5.92401007666985     
   5.56155747940925        4.90404720908007        2.04235843660493     
   5.66658595316626        5.31934067643198        5.36543565507517     
   1.67725114141878        5.15017108160654        1.43194677109820     
   7.28334685411397        3.22825426961057        5.70418775594653     
   3.43292450703064        3.03048036172688        1.90900213928137     
  0.155268850584401        7.00828681694831        5.85457568487765     
   3.91062581019247        7.02630936216453        1.68713089646171     
   3.36737763323994        7.06018844562439        5.71849000612479     
   7.35200674369648        7.06216359846195        1.72375274500405     
   7.74087816141560        3.19590289351762        1.99336999072579     
   3.87360884139928        3.15094667938249        5.53567168234292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.210816317245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.386163181503315       0.304367376073845       0.145689827869698     
  1.972733361320776E-002 -0.256171051697675      -0.844433557188351     
  0.496804932574140      -0.634306681268448      -0.245300326898045     
 -0.277048507692104       0.293078229060059      -0.216000159733734     
 -0.250357468571805       0.244217151474570       0.173451589901320     
  0.203362069220014       0.250083310264978      -0.221840640514342     
 -0.220094079802976      -0.730093083945039        1.10956366375317     
 -0.289252534822004       8.710384795013931E-002 -0.233300786111911     
  0.753550608768447        1.06390019350767       -1.02054522109390     
  3.306315136977395E-002 -0.390039945860424       3.420933588608854E-004
  0.277163174587334      -0.138975746401104       -1.10795925128452     
 -0.521542789552271       0.360385441296289       0.147427747642621     
  0.546624196056513       0.179225551031303       0.617204677321219     
  0.416734595293105       0.258529672887167       0.583998988920192     
 -0.571431795191636      -0.234590811650704      -2.599953915555697E-002
   1.25487896076855       -1.96284211484024      -0.804834714839292     
  0.149252952091268       3.914832064865925E-002 -0.944408900287602     
 -0.130897024714719      -0.262495703814130        1.19206307495801     
 -6.352745155871242E-002 -7.088769357948362E-002 -0.178794991968340     
 -0.274880180094067      -0.381627313811214        1.37466211618428     
 -0.101092604144777       7.460765543502533E-003  0.507170880488049     
  0.654291054961150      -0.176901694467971      -4.892931151481555E-002
 -0.982738971664314      -0.236542059085172       0.244240544088486     
  0.423947402173838       0.153369378871698       0.238326273920411     
 -6.726375495135002E-002 -0.330484188156316       -1.35242547079217     
  0.195908938871167      -0.177567369941785      -0.257180506182091     
  0.429223493941988       0.392673292136635       2.679789842645018E-002
  0.307902671748534       9.389608214531049E-002  0.965413721055796     
 -0.540665631413835       0.960679111019964      -0.222715705591769     
 -1.426074900125837E-002 -0.182323832205865       0.140512427085678     
 -0.652616677766759       0.334038281489516       0.217590894685822     
 -0.764202205745358       0.197099128627627       0.353572990024924     
  0.257719184698239      -0.518130075970163      -0.141716357419030     
 -0.281538725235121        1.21859985587424       0.101478922693066     
 -0.268147693692788       0.340199441363920      -0.177959707251708     
 -0.216152616556411       0.333949100343548      -9.673274542647285E-002
  0.128027612110279      -0.315776751048839       0.408939318126815     
 -0.142042045006022        1.19404210186066       0.120655622582694     
  4.727229798137285E-002 -0.531131979676248      -0.633092693991593     
  0.421838349316093      -0.771439079480186       0.106957901671660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4862423613895       -16.4638464247865        4.59971763311187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.2222865941854       -9.88033033139610        7.42805968344699     
**************************************************
     Configuration num.     67
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.121876800676228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84729877732370       5.939477088906226E-002 -1.017425427310473E-002
  2.436399989596318E-012   7.82310828660580       2.324462010151718E-002
 -2.602448654991941E-012  2.366515453094870E-012   7.84435890404256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70666908998631        3.01881826254754        7.84310368914837     
   1.63664263809676        3.08292800741447        3.92379205016033     
   5.59656213637923        7.12451272017830        7.68772846380344     
   1.68994816851809        6.87844320564083        3.69809362090993     
   1.80035784167051        6.85946536069880        7.70437742859921     
   5.63022852895887        6.95775424867688        3.58254748342919     
   1.75323097343769        2.95300994231797        7.73344951409107     
   5.74665001049136        2.90526242265767        3.88021482661711     
   3.70282051610544        1.10038519387251        5.65961925950007     
   7.61633108250148        1.11002767639100        1.82721787016273     
   7.64470935554800        1.08233254191072        5.72714727505529     
   3.59717839512430        1.10018832677409        1.82684187577935     
   3.70475322053814        4.98939040969961        5.69956482513785     
   7.54063937513197        5.07654670211309        1.83422278915516     
   7.50935504972558        5.08329408825491        5.76695450398173     
   3.64145976487573        4.87015281225203        1.77327260736472     
   3.84922766329129        1.23515544085483        7.69059895802805     
   7.69868321041644       0.949907000078775        3.70650035939458     
   7.56908760805311        1.25757901941341        7.66123254620889     
   3.45213433686245       0.906325826330059        3.73564719677994     
   5.68799993685799       0.803976734417895        5.61794110170483     
   1.62891768573454       0.790183287798255        1.69001545493956     
   1.74587431662450        1.29650656650651        5.90028358308772     
   5.58985064040316        1.41695764126856        2.06758026077612     
   7.32851922204243        4.92526670443836        7.78505226455276     
   3.40604251254495        4.92343284613848        3.76447848661067     
   3.91777309351404        4.95283013105640        7.69086747853947     
   7.78932606623131        5.17346006875841        3.79624405352701     
   1.72771612951971        4.82346998844166        6.00898649380744     
   5.60459722974755        4.69258807671662        2.18125168643288     
   5.64189902069332        5.32378275058933        5.60156733303903     
   1.71834221107001        5.29841422630279        1.71895039195790     
   7.43531812548002        3.08824955326274        5.57248355999130     
   3.15459902126850        2.95395441264412        1.89176881472249     
   7.80037186822456        7.01164236318805        5.82521790875110     
   3.88991390936912        6.84241902523733        1.69595358042529     
   3.47244615302244        6.98694868755039        5.90955459088716     
   7.24158477559719        6.96080782812380        1.75436090242705     
  3.240522508331067E-002   3.03956805464015        1.85918548354598     
   3.94919892997769        3.08797967422843        5.60037677596778     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.334659529093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119669094081447       0.126651455634937      -0.284683425369491     
  6.984995739943729E-002 -1.530071794227810E-002 -9.987468507261625E-002
 -0.136265124680571      -0.529668295238591      -0.377194990092633     
  0.296016571629958       7.996256847328581E-002  0.375979001188517     
 -0.139581245142370       0.274422850834346      -0.293934030046446     
 -0.389282773488883      -4.877197911218056E-002  0.707723701324881     
 -0.476282846147798       0.284912194802109      -0.140631957441359     
 -0.344905915450740       0.677851393366845       3.196542080680735E-002
 -7.836625231076899E-002 -0.107746428762156       0.924463730211186     
 -0.947513354476741       0.545653825693409       -1.14207717878750     
 -0.291218029474851       0.633511852689011      -0.383905943225945     
  0.282088997496224       -1.14423516444754      -0.430183344525003     
  7.638799907295418E-002  0.717058739655141       0.504354604866772     
  0.690041982032361       -1.68450995726416       0.337572540969288     
   1.47041893803658      -0.327164737764425       0.336211625656529     
  0.171193883254124       0.710654079846540        1.01974637751385     
  8.599445665153066E-002  9.094665242482744E-002 -0.120915076799337     
  0.177060113474482       7.428385642520517E-002   1.55993360177583     
 -0.532414616573877      -1.829107726546494E-002  0.397515077583003     
  0.120435575527776       1.835348952282749E-002  0.562559925024098     
 -0.502034089829238       0.281634373470032      -0.334094246726820     
   1.37394417727787      -0.549794276412379      -0.305257521097206     
  0.204056407492404       0.120576084711939      -0.306587148837900     
 -0.207585922369121      -0.569743057451097      -0.854074718132592     
  1.674569659532743E-002  0.178737206863976       -1.37273690559535     
  2.622086985915579E-002  0.536628489080899      -3.976899208454047E-002
  4.004790774900339E-002 -0.480641950738317       6.865814239598791E-003
 -3.354181103962509E-002 -0.130574543329622       0.395854656385885     
 -0.305697641437012      -0.301361522175067      -3.570441420261553E-002
 -5.170106175951734E-002 -5.940120818091181E-002 -0.390242912993852     
 -0.782480708401647       5.085817555884982E-002 -0.470669166367509     
 -0.893931629495608      -0.131680066975832      -0.357388815373390     
  2.016644714393101E-002  9.131960516947449E-002  0.323175432329740     
  0.528854015821569       0.904257842327311       2.886152101672375E-002
  0.432363346718541      -0.692763611817908       0.384398771482324     
  0.279474628917099       0.952504934869267       0.141946043727054     
 -0.109301860544912      -0.287448133309699      -0.418949390127984     
  3.273105769380399E-002   1.04662330498621      -0.334384373099776     
 -6.219221139931982E-002 -0.298256538888181       0.327036825693511     
  1.035236401190353E-002  -1.02168929111420       0.128217707027417     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0278362145529      -0.772253466596057        3.67207476920975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.66026158418370       -2.17872814545845        2.95350135877677     
**************************************************
     Configuration num.     68
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.114651688623503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84588782920991       5.281348219735096E-002 -4.577533824324465E-003
  2.437466935231862E-012   7.81375588176480       2.145063233334143E-002
 -2.607870477742374E-012  2.367689799363350E-012   7.84975080273668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70836918271638        3.01053606135884       1.122074598070733E-002
   1.63347281340306        3.07490144805806        3.91530045533632     
   5.59738100009563        7.09820137787251        7.68433817075045     
   1.69204073238002        6.85807459339343        3.69699118547847     
   1.79437229451531        6.85048931944473        7.70996440968571     
   5.62659684786046        6.94638459012440        3.58606737422788     
   1.73625177295045        2.93729206196007        7.74537713165220     
   5.74703126310492        2.90393331406770        3.88599258136880     
   3.69988573132981        1.09738619031947        5.67048072161824     
   7.61656456186341        1.09983017964617        1.83554143717196     
   7.64043511706715        1.07125604886493        5.73959570835057     
   3.59669085887643        1.10069955599824        1.82455072942489     
   3.70950228496819        4.98304153852485        5.70733520920511     
   7.53752864608705        5.06885487204187        1.83894029210444     
   7.49315056115300        5.07096114899271        5.78529999002958     
   3.65068932077418        4.85488602947140        1.78085166982352     
   3.83794117999869        1.23631939831781        7.66758877681349     
   7.68546948676783       0.930191748269951        3.71644967559885     
   7.55763224576720        1.23691957657391        7.64999775990373     
   3.43587380977035       0.895856301111141        3.76005526365353     
   5.72066369052048       0.820350693759385        5.60815221940420     
   1.64215904156208       0.799655794448677        1.67916644555675     
   1.73594980151954        1.28639422170056        5.89675819556545     
   5.58562784803148        1.39747479856457        2.09800067287344     
   7.34145079481562        4.90507514625228        7.78596147970380     
   3.43484312692250        4.90111128938986        3.77175545181991     
   3.92767191860569        4.93792807269395        7.71136796406741     
   7.79665209800514        5.16313576173157        3.83972924325011     
   1.73256109382114        4.80049291682528        6.03628556408154     
   5.61288884957101        4.65243164947763        2.17456565808297     
   5.64040031147353        5.30799922245462        5.61346754373167     
   1.69843121436872        5.28097457124834        1.70158566414522     
   7.44067070857303        3.04770601534431        5.53772775152951     
   3.14213191375817        2.97592215787819        1.92257207742482     
   7.78648440314808        6.99944739397040        5.83741513449976     
   3.91294746495602        6.80685527159540        1.68463735785058     
   3.49893319860372        6.99319846472710        5.91485633233542     
   7.24697427423445        6.94518052679644        1.73923043651946     
  6.263006312952218E-002   2.99909868476762        1.83581795480269     
   3.94981311337063        3.08037415535118        5.64018602588064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.231401353569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166499000775163       8.537118853434772E-002 -0.296616816657429     
  6.790200490641482E-002 -1.276411414096142E-002  2.267330813579549E-002
 -0.169582797951276      -0.439697600855138      -0.381067328282011     
  0.303314962593044       0.124729547876648       0.352181801250458     
 -7.631821687946178E-002  0.215717751574645      -0.335873996869896     
 -0.349430796790262      -2.424332728034780E-002  0.674132470970809     
 -0.322765471271911       0.352474796273389      -0.156346679642558     
 -0.478591332530151       0.627170721835971       7.741504910012149E-002
  6.741757439531453E-002  0.125991379124801       0.877755046692694     
 -0.825300567059441       0.326948331406805       -1.15872168400169     
 -4.874532636290338E-002  0.685287154227142      -0.723495278348852     
  0.286613628814041      -0.980638147617733      -0.183402811257268     
 -7.807470729194030E-002  0.569127251051013       0.640885220656425     
  0.753045185613369       -2.00116579629220       0.414564364783594     
   1.89634160029322      -0.561129384174885       0.321786538556549     
 -7.238348247867403E-002  0.827829287724166       0.968990550882891     
  0.160870356863001       7.505951142138352E-002  0.515745586155415     
  0.286612524045698       6.388875614158791E-003   1.33414151037166     
 -0.524060249695849       4.733332154105235E-002  0.867354260183634     
  0.148889324760449       5.670845901409048E-002 -8.158038495482425E-002
  -1.23653957251862       0.144274710774617      -0.272740213998577     
   1.05773134913324      -0.636150479307495      -0.279631561988300     
  0.429570378656166       0.107215566966637      -0.262084283546835     
 -0.130171813536067      -0.544471843486013       -1.00661905815441     
 -3.555183803305184E-002  0.112469748213591       -1.07107930515951     
 -7.644170165092694E-002  0.602512933953182      -1.669509277976581E-002
  5.480541903552909E-002 -0.455765237642388      -0.173044193335221     
 -0.106634774981068      -0.152815198486900      -0.306208015298270     
 -0.304505658800177      -0.161414177274956      -0.151843663350013     
 -0.120238263508238       2.777972777648654E-002 -0.383182977193006     
 -0.917848607621100       0.100031245527111      -0.490476465897246     
 -0.448083473792847      -6.682700469885640E-002 -0.180493793753432     
  6.947679252419368E-002  0.549840213247768       0.552854169930666     
  0.654365406548427       0.131172055197716      -0.186062257938309     
  0.491969864878592      -0.934798400905405       0.429231131772441     
  0.195347378918713        1.35097653834074       0.233335269999196     
 -0.157331026763191      -0.595323719941498      -0.381141735594363     
 -2.631825294621407E-002  0.967844007022997      -0.241656778360812     
 -0.274078925481082       0.318316719415517       0.432208749707117     
  2.067397094608703E-002 -0.970958976473632       8.189621769673162E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2088306919045        4.44895437846103        3.55073191156940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17844311715346       -1.72078173118072        2.48001894775298     
**************************************************
     Configuration num.     69
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.114651688623503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84413543580628       4.681978419721734E-002  2.148254861731553E-003
  2.437909862783864E-012   7.80457660480390       1.912372887135200E-002
 -2.612936750274072E-012  2.368700650897321E-012   7.85598973367088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70906875074687        3.00384946146010       2.294097861677927E-002
   1.63209711575816        3.06759024691472        3.90810767766160     
   5.59847355222136        7.07052867884523        7.68132086066942     
   1.69493639998770        6.83829140884997        3.69624960838080     
   1.78813559798820        6.84201848654962        7.71575955398178     
   5.62126096122429        6.93600186476106        3.59251519386442     
   1.71775516152734        2.92340954096012        7.75784668688555     
   5.74696522321502        2.90430990059822        3.89342782295150     
   3.69752454453882        1.09487674200911        5.68386833607733     
   7.61372830173527        1.09051420164247        1.84295329445966     
   7.63570813116605        1.06139606588104        5.75268104908358     
   3.59594714265818        1.09958479518728        1.82155458771649     
   3.71413106887260        4.97913033921602        5.71809214181267     
   7.53645395632498        5.05767972855807        1.84554911257632     
   7.48085478393375        5.05660016731967        5.80547274803425     
   3.65983187080123        4.84278730473402        1.79084947037409     
   3.83004050450548        1.23878938778189        7.65374961290826     
   7.67575829007785       0.914232442173802        3.74564711445630     
   7.53864766258610        1.21705687952973        7.65604251384187     
   3.42118527183785       0.887426074989047        3.78448820007033     
   5.73294215422572       0.839108690960746        5.59587997596712     
   1.66834393080828       0.800598567143137        1.66408056401801     
   1.73197771214559        1.27734251360515        5.89151632242877     
   5.58139410539049        1.37180743920200        2.11451709935093     
   7.35277010245044        4.88789434197489        7.77396711218112     
   3.46103281270514        4.88593590303059        3.78000991812082     
   3.93697243134640        4.91507378270568        7.72636579665924     
   7.80182948839315        5.15055199521848        3.87989405564758     
   1.73375312820640        4.77460739066262        6.06009201726898     
   5.61931332733186        4.61781111417202        2.16051328552480     
   5.62842407665896        5.29513518515820        5.61983771592111     
   1.67140423556932        5.26006582920446        1.68102607066290     
   7.44527839688906        3.01232692095789        5.51140573912053     
   3.13938784563564        2.99863391914845        1.95140938119445     
   7.77959405040393        6.97465433108103        5.85627410413320     
   3.93852836803378        6.79133777560513        1.68017476634539     
   3.52439720988315        6.98764453700077        5.91503273860060     
   7.24936364061670        6.94450487242711        1.72272652986596     
  8.794116241435894E-002   2.96164912480632        1.81834627985947     
   3.95066868714131        3.06004297844754        5.68022773659318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.165730421693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212204579885989       2.983813245064927E-002 -0.298152826173817     
  5.043250099250834E-002 -4.496995118410337E-002  0.136111536556097     
 -0.172401976152065      -0.331426789516176      -0.349689293531037     
  0.278307077130167       0.196058226708119       0.311932127795192     
 -4.298984024637265E-002  0.173100720360423      -0.363611561969170     
 -0.279113298725003       2.411838301458936E-002  0.602494493676254     
 -0.148370596224234       0.383119070760754      -0.165002495523378     
 -0.589063963039320       0.513445928864157       4.529535057863657E-002
  0.107702831995683       0.203933030537112       0.744901878139485     
 -0.538694043913578       4.579517856396938E-002 -0.867866882287600     
  0.112188380803735       0.548839116209861      -0.826143544644791     
  0.439797921433776      -0.812688587945289       6.368912481398015E-002
 -0.313758526052555       0.180552135351513       0.722485318796090     
  0.652440444940487       -1.93204860022996       0.243503580574674     
   2.01961901899659      -0.713232170429047       0.159485321487211     
 -0.253804468271302        1.07858837333348       0.799640304448726     
  0.220043819466625       2.975436292915957E-002   1.01611796442922     
  0.388625257964624      -4.215498924971264E-002  0.703550658796321     
 -0.483215077566911       0.108460311047486        1.05445520749659     
  0.172799777255891       0.100653263192590      -0.618749380812491     
  -1.59609496937785      -7.687017721352204E-003 -0.193979240045472     
  0.397123937254487      -0.655822204529454      -0.206219538050905     
  0.506264813156773       8.053469551208056E-002 -0.161552291843303     
 -2.451219939819740E-003 -0.402188617322432      -0.993623851335629     
 -8.203681364421844E-002  2.929145713945478E-002 -0.433770954865992     
 -0.171247491702021       0.643213753953489       3.250648593458133E-002
  4.917529482465412E-002 -0.376714397032707      -0.197895157334686     
 -0.150526637017001      -0.162969700296648      -0.910484678874322     
 -0.231878808072020      -4.053437544110829E-002 -0.259279122250480     
 -0.206098385263853       7.359234079305797E-002 -0.338039260797491     
 -0.701698482377488       9.374971574417323E-002 -0.483412715323416     
  0.124190427492449       1.228443482327487E-002 -1.342352025657401E-002
  0.115400904990693       0.906462428148908       0.751914703871543     
  0.688134414783736      -0.587092576964536      -0.377306276555281     
  0.487462532300563      -0.843597805371222       0.463956645689722     
  6.988407343889552E-002   1.41819633990139       0.263482920720859     
 -0.242316798068319      -0.801001848422884      -0.306191701826820     
 -4.052654612798137E-002  0.495978018134116      -0.132479858024396     
 -0.429215386710800       0.908491269622858       0.527763353382025     
  1.285515361936692E-002 -0.528544460750693      -0.141813179574750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.61694230328414        8.12043065309509        3.25411312390352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.46466494600850       -1.79095574245412        1.47207765787339     
**************************************************
     Configuration num.     70
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.114651688623503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84177592610013       4.037094204515444E-002  8.985075221509037E-003
  2.440307766794900E-012   7.79636419197420       1.568198252220388E-002
 -2.611685789205339E-012  2.371827096821733E-012   7.86171533316854     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70881733561287        2.99689092541123       3.318576366446377E-002
   1.63176305834739        3.06080785699658        3.90175505650137     
   5.59925427996236        7.04236533312668        7.67599103555506     
   1.69880638912238        6.82018151247633        3.69532798412638     
   1.78185195127828        6.83468811055392        7.71897198315814     
   5.61478614264384        6.92634963906871        3.59955773455923     
   1.69872477391260        2.91133468033790        7.76973468272026     
   5.74499224063963        2.90642912197417        3.90049002135538     
   3.69479908901835        1.09247888024500        5.69821769665212     
   7.60906311550635        1.08019766237240        1.84781810441536     
   7.63101884337131        1.05157301148605        5.76397889698382     
   3.59567400029007        1.09717704449472        1.81830555184695     
   3.71746621387259        4.97677962487457        5.73027661221778     
   7.53626836472216        5.04410963018791        1.85248027228568     
   7.47313080168321        5.03982214119930        5.82382669313470     
   3.66874665744085        4.83500944453612        1.80188282868153     
   3.82579253545696        1.23997282677821        7.65319137369820     
   7.67177815045591       0.900335925989839        3.78452551873046     
   7.51069141299141        1.19911954746264        7.67566522300260     
   3.40964576587360       0.882066643808479        3.79790899288886     
   5.72285086652573       0.861414277375952        5.58082187407722     
   1.69662034711510       0.790682962465160        1.64434292845504     
   1.73459161195890        1.27267678103509        5.88190092213981     
   5.57977191586115        1.34111640397498        2.11699387407808     
   7.36022648654085        4.87306927858577        7.75506329587015     
   3.48507870343424        4.88100854057153        3.78552189819601     
   3.94860017340385        4.88833494477418        7.73598368016437     
   7.80312207028066        5.13539128517537        3.90340875007502     
   1.73072251922445        4.74891552178339        6.07822329356337     
   5.62091826850863        4.58930973838917        2.13823497348786     
   5.60721755979405        5.28372969034351        5.62010787511243     
   1.64522828205065        5.23616266919960        1.65813173364904     
   7.44860879381758        2.99072715864876        5.49781598224333     
   3.14797874406790        3.00962934981176        1.97466645005460     
   7.77967131860531        6.93646158158067        5.88115936864186     
   3.96650607767397        6.79600809095193        1.67882010397457     
   3.54572714598573        6.96748743648574        5.90982708448751     
   7.24863211089447        6.95015721689926        1.70451437681794     
  0.104965507564042        2.93861935434001        1.80867079721815     
   3.95225682911170        3.03136356850777        5.71621689080252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.176425245936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.264161175844274      -1.812731756762898E-002 -0.327989541473850     
  4.649163776187582E-002 -6.566403535211826E-002  0.244650552635790     
 -0.164660237025269      -0.232972808615659      -0.317756627921566     
  0.252592186931572       0.252039391599558       0.290620720408933     
 -8.631731553815398E-003  0.102124163256451      -0.404792187417557     
 -0.214682577003343       5.919840773955174E-002  0.550408627231630     
  2.772233045206036E-002  0.418305015924939      -0.202301496059128     
 -0.665210716626459       0.390542975969330      -1.828588174353054E-002
  8.405363096243013E-002  6.672125822507058E-002  0.556945781120382     
 -0.295354527679298      -9.949219142485462E-002 -0.465135789647427     
  0.114978636047176       0.305942846272428      -0.701795550621194     
  0.705310732896552      -0.712601035748637       0.237805006362353     
 -0.675805537973605      -0.312175226340951       0.737824308925267     
  0.445449117469865       -1.67247163460511      -3.130799409681300E-002
   1.89630120548234      -0.859734429701549      -0.202195341076650     
 -0.392817430162879        1.33031807244980       0.525757099665153     
  0.241641072106096      -4.385744320870983E-002   1.24462623428822     
  0.460230682095492      -8.357595908274441E-002 -5.850855593585984E-002
 -0.398800917413784       0.145891709301224       0.951102066171591     
  0.190075054208377       0.127539846563120      -0.830257575450806     
  -1.44072184745714      -0.167256530586637      -9.195387746935844E-002
 -0.283907694256944      -0.616889733218562      -0.108775530689534     
  0.346320442039010       2.650978858507738E-002 -2.068524237984624E-002
  0.108814492535638      -0.177190168418461      -0.854675124750276     
 -0.145252887315094      -6.007530459799047E-002  0.335634301726889     
 -0.260734883175543       0.638009908573390       0.119342728247282     
 -2.640636895132060E-003 -0.261338385320289      -0.128085636280946     
 -0.176246988339946      -0.149140421107935       -1.25528660499945     
 -0.189435388379767       4.198142802739407E-002 -0.345602249470881     
 -0.229643661286917       9.475824154090914E-002 -0.249417510809007     
 -5.133987769217047E-002  8.759029869989077E-002 -0.470072086595654     
  0.679242535890862       9.845432975819429E-002  0.126890623558005     
  0.138681405464311       0.986943402349570       0.886744677379797     
  0.657822217367014      -0.981760605006801      -0.500065855113981     
  0.423544496793516      -0.293127228864096       0.458263087026409     
 -9.455606871609877E-002   1.17542568499201       0.245374834524567     
 -0.350102322401899      -0.684136910033970      -0.234135498083403     
 -1.679074909518657E-002 -0.136659527528675      -6.459375563967945E-003
 -0.514699620024302        1.26160064472637       0.616630617300159     
  1.523248638825487E-002  1.980870774549702E-002 -0.302438807795575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.69346246086632        10.1626963587185        1.77282005073841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.29956293201142       -1.72308745982103      -0.205686608609119     
**************************************************
     Configuration num.     71
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.114651688623503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83953186890604       3.527597151268818E-002  1.505279312503697E-002
  2.435052685352265E-012   7.78836545604543       1.246182862103829E-002
 -2.614534993668138E-012  2.369174046343392E-012   7.86723125391097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70844042934611        2.99036612830963       4.246232215300211E-002
   1.63093033101192        3.05456681279788        3.89644011527726     
   5.59972962414607        7.01428449341625        7.66946596176690     
   1.70289194583736        6.80352597506490        3.69525383060542     
   1.77617577190995        6.82790619158397        7.72207397285954     
   5.60811385727526        6.91850572236560        3.60708487783577     
   1.67910877067465        2.90109844990467        7.78047003925251     
   5.74070337340173        2.90891208516089        3.90691352288606     
   3.69244778012783        1.09078893796573        5.71319289550268     
   7.60404058682812        1.07083531802396        1.85109889547195     
   7.62660719103393        1.04441204347014        5.77212760468002     
   3.59645609945999        1.09388733223430        1.81531951984613     
   3.71953626925495        4.97491808454327        5.74300730289718     
   7.53821818015429        5.02808318001620        1.85938125235721     
   7.47026735938511        5.02110844627218        5.83981368908455     
   3.67663941909564        4.83190192510788        1.81373200270226     
   3.82441290676078        1.24073366563523        7.67128832418664     
   7.67434150411254       0.887560344801184        3.82356598254456     
   7.47587961921051        1.18507104434367        7.70792060800563     
   3.40341172022114       0.881880070216132        3.79675277138100     
   5.69205910163456       0.881455432924895        5.56093143606067     
   1.71906266583685       0.772135839362554        1.62275066806911     
   1.74055706264388        1.26975915687448        5.87116304818975     
   5.58312008110265        1.30819236228304        2.10773039309625     
   7.36380530614235        4.86088753167700        7.73944644270113     
   3.50484804901548        4.88653849425213        3.79171066922096     
   3.96059272525663        4.86169701365535        7.74234831695294     
   7.80147884565919        5.11837174045514        3.90757759742771     
   1.72506693088317        4.72735777287015        6.08919654302543     
   5.61736662502160        4.56874285460492        2.10918170524987     
   5.58798390135546        5.27299005247124        5.61210921972049     
   1.62855933101640        5.21160317844784        1.63649837572645     
   7.44947914478989        2.98357263647572        5.49815326083416     
   3.17333244193434        3.00326064560314        1.99121495467143     
   7.78786729234983        6.89646799486010        5.91249416486571     
   3.99260153205187        6.81656864490227        1.68345769248966     
   3.55970860818204        6.93757752248247        5.90199506336941     
   7.24664693653384        6.95280797983052        1.68343586922610     
  0.113954517562321        2.93258685099669        1.80910400903954     
   3.95639787014893        3.00432403982674        5.74545718746147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.264636600285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.316792987502695      -6.458408359952900E-002 -0.365403807246134     
  6.930024017386223E-002 -8.401083845141971E-002  0.310880582811505     
 -0.140715853873903      -0.138954459184061      -0.272550142658249     
  0.230016907910009       0.303311411425966       0.287125225773672     
  9.979988828129277E-003  2.602010734294527E-002 -0.452909404127791     
 -0.147828551551800       8.371348517793457E-002  0.498822186010776     
  0.180854630692983       0.441125570482490      -0.229257678112316     
 -0.692035048605296       0.285410013821705      -0.106833904213334     
 -5.701281123018365E-003 -0.203618239170647       0.370825556913485     
 -0.164491230678875      -0.111023425614033      -0.122700385843885     
 -2.805484993368739E-002  9.155761821704324E-002 -0.332750372947649     
  0.994338165984469      -0.705475948996837       0.361825032753904     
  -1.03349203457276      -0.787003181616997       0.727556413963591     
  0.200064736812230       -1.34358457950220      -0.256548767893266     
   1.72975615555217      -0.948887751005564      -0.696597083937985     
 -0.521335496405990        1.43831926251229       0.224119780966170     
  0.232558379299444      -0.121632263600747        1.04249712210693     
  0.480922396696646      -0.115822829424923      -0.715829585515644     
 -0.278245989416940       0.165947242302510       0.541349183146941     
  0.190516410567218       0.127559422699516      -0.652441965888270     
 -0.822407770295887      -0.307344825336246       1.575215841337557E-002
 -0.776291164402422      -0.510673913990169       1.042411248473164E-003
  3.414490475153011E-002 -1.877944394021349E-002  0.132950734189070     
  0.162994098736250       8.837553905803340E-002 -0.632164800264325     
 -0.210366053897113      -0.155772128042405       0.982121429248735     
 -0.342268164330425       0.583964344662221       0.162135692017496     
 -8.099789668079337E-002 -0.113993818445005      -2.611679175144772E-002
 -0.194163247282448      -0.107284576592093       -1.28350241064255     
 -0.147474513543761       6.876777122009226E-002 -0.393656243616315     
 -0.128978316718913       9.465236586398582E-002 -0.119559913007436     
  0.653194490968779       7.826998896465839E-002 -0.436583061131443     
   1.07222441396295       0.152006747881753       0.236152242951547     
  0.132453643982799       0.853215690184755       0.932479256133580     
  0.546995152077734      -0.909865318696978      -0.531183837333858     
  0.314033692313931       0.364862394596572       0.387658144805843     
 -0.255750752844418       0.702549579265724       0.174344137993930     
 -0.459674182942736      -0.296365365600738      -0.170022068587982     
  4.733773243860079E-002 -0.665318902778903       0.146062881787556     
 -0.538073929687400        1.28441987795451       0.678799981296082     
 -3.313748724872594E-003  0.476981670691010      -0.416225086003133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.06812190045857        10.6239257612166       -1.18284839207778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.56793505161338       -1.46765485027182       -2.04865779741844     
**************************************************
     Configuration num.     72
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.114651688623503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91895946796860      -5.579605805803045E-002 -9.937096394010629E-003
  2.564885220159624E-012   7.82020607912974       3.060116258334143E-003
 -2.597531841917784E-012  2.458214967674739E-012   7.75933390213423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57977943797620        2.84275266694824        7.63593351999567     
   1.48051083288771        2.86871294830825        3.90870226588250     
   5.64941564255607        6.80129291438067        7.58164208507256     
   1.77208761374964        6.72093532438821        3.48581452940170     
   1.78661961623341        6.73585955124561        7.55389024277012     
   5.81932862159017        6.71532867371167        3.66178231156968     
   1.67157577737250        2.84010464749647        7.40707845083341     
   5.52639458962734        2.70954426134105        3.74255201464900     
   3.65418004815727       0.930074534944417        5.57816499289159     
   7.76114629866352       0.832745691034830        1.75064114902550     
   7.60815122642542       0.861059954292136        5.65328289871239     
   3.67368737923717       0.928222405832464        1.76140050244432     
   3.66831864307823        4.79826054332864        5.65986881250210     
   7.66899513389676        4.75876401422882        1.78173802752479     
   7.58344128653075        4.83567169107509        5.68799327824793     
   3.64877973944733        4.78634300469478        1.83839091639850     
   3.82903835729628       0.639812846951852        7.54576641632720     
   7.86074412918578       0.441654775058814        3.72266718695403     
   7.30362750594925        1.12140107606197        7.58054475323564     
   3.47149484332532        1.23872206202954        3.64086627567129     
   5.61662695642792       0.857139573606082        5.42293742469191     
   1.74838164758270       0.829049089813943        1.51630028701959     
   1.64084112628462        1.09942741250746        5.84240487980327     
   5.64300179554239       0.790752986698691        1.98057007423190     
   7.29896329068204        4.65671231779740        7.60638664937426     
   3.48170667674584        4.43832045577901        3.73769000005422     
   3.92373109332373        5.01733661970717        7.59598072421408     
   7.90025807050801        4.99712195577523        3.77793806339751     
   1.69069936176667        4.71149329202909        5.96699190988167     
   5.70695441166899        4.71170123627233        1.94469390441418     
   5.64721646124629        4.98089795850496        5.44802333839957     
   1.69112846972225        4.90858371292692        1.50658097560999     
   7.39042951505195        2.84336206527337        5.46395991717024     
   3.55958603664288        2.83527255966812        1.46919093509075     
   7.77388378487907        6.77032290476804        5.92841464514683     
   3.73209445257221        6.79692059550256        1.96486513163054     
   3.55144065366746        6.78364815538916        5.25930488094028     
   7.67574686313045        6.73709634457166        1.48733913844746     
   7.74130332656075        2.77769863535783        2.02628835966974     
   3.86142420231414        2.85182751141300        5.90281979521886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.642750213701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.762081316297843E-002  0.178074962635678       0.166565577480979     
  0.387100375484785       4.300251101359190E-002 -0.591260070011122     
  0.400629718997454      -0.136902171102733       0.202463981786816     
  0.125446319675529       0.140979790731999       0.628190990944004     
  0.206274858613167       0.148529036794713      -0.207825987000091     
 -0.381956265934287       4.312362626143682E-002 -0.138043031209570     
 -6.599190145128508E-002  0.177986121326145        1.84019775319461     
  0.297739187085739       0.708016146208017      -0.286149914977287     
 -6.766533946401293E-002 -0.922061601377871       0.566050187267376     
  -1.91067493238140       0.559912602215639      -2.109475859056521E-002
 -0.448450219608635       2.032517863150974E-002  2.639148287525420E-002
  0.312830092195434      -0.414177162108986      -0.655463488647864     
  0.347047092316645       0.691192049736636      -0.124604440829720     
 -0.368333481901232      -0.117331273423033      -0.189424112357933     
  0.335525591754186      -0.405621879590472       0.256914470572168     
  0.722514538120989      -9.963629319892575E-002  -1.45084872105636     
 -2.415087094917502E-002  4.099712439344457E-003 -0.218985491909637     
  4.006694059673246E-002  0.756158032485972      -0.353202525217159     
  0.661307329211802      -0.126137366533256       0.321770425637241     
 -0.464095208939829       5.816442476747816E-002  0.774320241172328     
  0.176995113295670      -0.667929852262262      -0.184806125207281     
 -0.351912088367943      -5.301236028890043E-002 -0.161570912902242     
  0.509131832940335      -0.263174962179161      -0.331039626102349     
  0.694885356880051       0.579217165398005      -4.806584285868236E-004
  0.359240209962023      -0.408028949613564       0.157508181380825     
 -0.308886065462273       9.256763887665538E-002  2.470272154769305E-002
 -0.199606707620852       0.227229984563230       0.214346516003188     
  7.090379906298806E-002 -4.808293555272558E-002 -0.885005739482393     
 -0.233162174654633       8.240022107945884E-002 -0.539649179548859     
 -0.859470551809360      -5.084831427634647E-002  0.605709774334810     
 -0.223744715662324       1.253555299366977E-002 -0.183029362715211     
  0.417099045431106      -0.126739829347143       0.226508442557974     
  0.378902968067103       0.150475413159161      -0.192372909625672     
  0.291567318780561       0.594780407494838      -0.170489033715931     
 -0.169871256623085      -0.264976216895268       0.186841905208320     
  6.980658192182025E-002 -0.921668866163918       0.293502346932067     
 -0.136052825391362      -0.240124064107990       0.276334743002414     
 -0.165356727964738      -0.594670370965328       6.694131970341639E-003
 -7.700171556367585E-002  0.337751860716663       0.181105126700889     
 -0.422336094489747       0.260771101052627      -6.606566530138823E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7661965441249        7.17768807775820        14.2256403577120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.48951904374244       -1.98825620667591       -1.13155173210162     
**************************************************
     Configuration num.     73
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.125694465809416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92100108858678      -5.038823155919504E-002 -1.160107387972236E-002
  2.563942533770362E-012   7.81461808162839      -4.476597663221758E-004
 -2.626263349713293E-012  2.338137152195195E-012   7.76021359634395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56355179533961        2.84345513014451        7.64347830355703     
   1.47352992227570        2.87003336895438        3.90762258357297     
   5.65316441465428        6.80181099654593        7.56747227529057     
   1.78259206715652        6.71671902465934        3.47989501336202     
   1.79053917099201        6.71534011701976        7.54224537842427     
   5.80667455350914        6.71645298538065        3.66228716830348     
   1.66879960299909        2.84960870394499        7.40703402202045     
   5.53328735394165        2.71767064534150        3.75280520685900     
   3.65365149423188       0.949333569668490        5.56872655750478     
   7.75823093023192       0.829386294525446        1.74252763541431     
   7.60644321125156       0.856933758966081        5.64735308633049     
   3.67532922963852       0.934562769134796        1.75914456615502     
   3.67661229692539        4.78757133802118        5.66073915445669     
   7.67323925367333        4.74981462418676        1.78140620273747     
   7.59676555301367        4.83072539664274        5.68537420381596     
   3.65795446452584        4.78411689754012        1.83394431808195     
   3.84399174777852       0.616862109377238        7.53455104214903     
   7.85718653053129       0.457824689435997        3.71428390986880     
   7.26915298435943        1.11811986837339        7.53912921170267     
   3.46370905846070        1.24408815134506        3.64650373703441     
   5.58471361538697       0.870631508364181        5.41315466401927     
   1.71627302253226       0.844169350335852        1.52502644338441     
   1.66775991919230        1.11159253683660        5.84427539600504     
   5.64281972736069       0.804386699045235        2.00001340342042     
   7.28991398091747        4.66412698385565        7.62025578054826     
   3.47412396439235        4.43571904342672        3.71421360720805     
   3.89239696698227        5.03009122181421        7.60841762309345     
   7.89667451017321        5.00816897219922        3.75209709308454     
   1.71040991746811        4.69963084225911        5.97609257607755     
   5.73021154173441        4.69875881814429        1.92694785049237     
   5.65185255450080        4.94947048756537        5.45952407099818     
   1.69901852280512        4.89399596684503        1.48950156338096     
   7.37724475337921        2.85443046204617        5.47621491292219     
   3.58026586411835        2.84390121714439        1.45689310897912     
   7.77666818612990        6.76272252650839        5.93248812918373     
   3.74204282520817        6.78390154865217        1.95523990366617     
   3.53462083843633        6.77012933113231        5.22095838264250     
   7.66846363497793        6.73941516167645        1.50273380960746     
   7.72011260073531        2.78330631152454        2.03217472630092     
   3.85650499017318        2.87169098953847        5.90060807225509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.526793758363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242204600741826       0.223471496630723       0.109869137373725     
  0.355430100386615       2.967697522025492E-003 -0.591683233039595     
  0.409282846381769      -0.237945248918448       0.249532857465024     
  1.344715630366831E-002  0.171555791761731       0.559252849104325     
  0.242375722021438       0.268782797566922      -0.140221578797834     
 -0.335377965332721      -9.417335218252611E-003 -0.129612661121802     
 -0.111340926326405       6.458201922554896E-002   1.90859228535272     
  0.292595324642758       0.706043481403361      -0.378512662259296     
 -0.221298622969654       -1.30005178488053       0.745682644771298     
  -2.31197596993290       0.816986884835673      -3.731694218092853E-002
 -0.332541509393905       0.306229528362692      -0.180062141148395     
  0.119715052839138      -0.592457105747067      -0.672197069210442     
  0.268929390867556        1.04780766793226      -0.300090808538471     
 -0.226297572743872       9.440978802501455E-002 -0.287474984008334     
  0.197296765975923      -0.381714254738494       0.263188187443661     
  0.687457528028659      -4.572759543522248E-002  -1.57793603601521     
 -0.180318531535766       0.188423067266943      -6.705915119641616E-002
  9.767164796434000E-002  0.664569498316100      -0.359861077947216     
  0.780509983659402      -0.180215436470895        1.05232800658031     
 -0.480923332223037       0.116634109006029       0.474126722736279     
  0.870616135012957      -0.754322878389226      -0.221516933277834     
  0.486703347737251      -5.436369734926447E-002 -0.282221210007023     
 -0.169959975079888      -0.326600620033902      -0.349182407197192     
  0.542078965231475       0.542340998483499      -9.111777802698663E-002
  0.460182420687647      -0.424762381257531      -0.257344836825389     
 -0.256363531164320       4.684994916848529E-002  0.515099431602608     
 -2.229302597106173E-002  0.232028665132037      -0.132025250683298     
  9.645143501735709E-002 -9.268611569646031E-002 -0.337307771530755     
 -0.507877952417803       0.156392203161332      -0.697777043738556     
  -1.22701431967639       7.797073131514532E-003  0.718764365259576     
 -0.180068955391344       0.197429230212893      -0.267788950725965     
  0.325536464998056      -0.115439850880384       0.315743074572958     
  0.516186293522086      -0.103119486805226      -0.262232647838285     
  0.185835221564969       0.343972651266929      -0.158318854453766     
 -0.165409456412976      -0.163733510714188       8.881460696903297E-002
  3.352931124061501E-002 -0.641023757047265       0.322862944596420     
  2.940738447061377E-002  9.575167865295341E-003  0.462739000944209     
 -0.135839303033009      -0.777580814160096      -0.120651600396007     
  5.701846153836771E-003  0.184905646741404       0.124375727587262     
 -0.397803360806137      -0.186589899330241      -2.636379427428123E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1210260533211        9.69193914826862        14.6455225018553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.75240260148038       -1.96151998664753       -3.12190694228085     
**************************************************
     Configuration num.     74
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.125694465809416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92194391387295      -4.427511767170218E-002 -1.399206974834060E-002
  2.564209318317267E-012   7.80890152774884      -4.556684579452686E-003
 -2.626202799770689E-012  2.337897384704437E-012   7.76161042033291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54608229540890        2.84430210312055        7.64955715600887     
   1.46757874691263        2.87149645756527        3.90433531081224     
   5.65781585704451        6.80237150512916        7.55324437552094     
   1.79272859426770        6.71278835731664        3.47472457432472     
   1.79371192252812        6.69576094669199        7.52977598887541     
   5.79280410986053        6.71878890495140        3.66141903696897     
   1.66542125215876        2.85941430441567        7.41268493566451     
   5.54128599303853        2.72807301048882        3.76062864569053     
   3.65221365485841       0.965495366490041        5.56040901258598     
   7.74896240788103       0.828975902739678        1.73343877027318     
   7.60359889226631       0.854179377712837        5.63992156937226     
   3.67637650245300       0.939787707660655        1.75383419232137     
   3.68556720877353        4.77925375210570        5.66090742040522     
   7.67633478896135        4.74171375169415        1.77905855674269     
   7.60936347404495        4.82575626992978        5.68129959470222     
   3.66822202715100        4.78173337702052        1.82413464176068     
   3.85820882558934       0.596453987759494        7.52623080747971     
   7.85424922127709       0.484158505246327        3.70225523077890     
   7.24468201237803        1.11010215240910        7.51319791795992     
   3.44639585878968        1.25233696647423        3.65729810716976     
   5.56524963513453       0.872987759204336        5.39973644857851     
   1.68855332379932       0.858630163797013        1.52967212230446     
   1.69060921455177        1.11813816439765        5.83903865523686     
   5.64961289107287       0.824342317613964        2.01559864213484     
   7.28735329742698        4.66569338411357        7.63218029071540     
   3.46143448948693        4.43372088673045        3.69827707919291     
   3.85992263493260        5.04548410275416        7.61908497314451     
   7.89503987688856        5.01847509998521        3.71942907169169     
   1.72030186311243        4.68870652159446        5.97454814906758     
   5.73577604590327        4.68735516928558        1.91695264151870     
   5.65147145699465        4.92024515213733        5.46653866523072     
   1.71125444479832        4.87628293592039        1.47669343756632     
   7.37182904384845        2.86484897906867        5.48345160431965     
   3.60151041235071        2.85733997812617        1.44145466497702     
   7.77607498715342        6.75303745464452        5.93544836169519     
   3.75059501897251        6.75978522565850        1.95051591022156     
   3.51679024129438        6.75605956935260        5.18774795796425     
   7.65759111359540        6.73162570102434        1.51582680028071     
   7.69840734269297        2.79243357054855        2.03945780950100     
   3.84525057082924        2.88913722264076        5.90028739908000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.402842293661     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440340850722850       0.226981697398876       4.401409672847000E-002
  0.342258298849790      -3.439479585661905E-002 -0.587752404569085     
  0.422949412887745      -0.334845680680056       0.292898915564186     
 -0.118106584115575       0.210239337294171       0.471325560399430     
  0.252596683678073       0.381797389335845      -6.842349379070785E-002
 -0.273600503701879      -5.366737468237481E-002 -0.144389829633866     
 -0.147288087268286      -6.620803032034392E-002   1.87293913102331     
  0.248646463036360       0.675408600829784      -0.456587593810528     
 -0.312545468642034       -1.58700654707186       0.913221186642823     
  -2.54032930781688       0.907015682459962       2.225325730637565E-002
 -0.181654615165195       0.492816249063219      -0.307215117986019     
  4.327748327706918E-003 -0.722975063372458      -0.535574620623533     
  5.578353467294922E-002   1.42857518689135      -0.456090419406710     
 -0.182799593485532       0.274748915969872      -0.415020390986152     
  3.565403211741756E-002 -0.333807672176020       0.199879739381643     
  0.622002489527097      -5.338136416692105E-002  -1.41967764140081     
 -0.305312178418454       0.354575324024877       4.921587457424308E-002
  0.137632499735985       0.534578401739071      -0.289589300119127     
  0.809299602913050      -0.166458260988256        1.43607079951947     
 -0.412179652564204       0.135847975229975       3.503632265728041E-003
   1.30005104423644      -0.776379134676708      -0.233210185091482     
   1.12731960342787      -6.189633462074266E-002 -0.384945144872447     
 -0.710117687084493      -0.329800489346552      -0.260406889674192     
  0.295013115472517       0.459230405771414      -0.161417954884010     
  0.499345881608597      -0.451502590450641      -0.649910640291366     
 -0.182343153794983       1.527617089894689E-002  0.742148992720704     
  0.163254380572450       0.218322134131859      -0.491144115539995     
  8.560211440118001E-002 -0.119883213141986       0.312433080409991     
 -0.632963426656656       0.199813591419871      -0.774652602911356     
  -1.29218409292817       4.649292030672250E-002  0.760509057800512     
 -6.496673864622769E-002  0.346287182881238      -0.317105607668645     
  0.100198907017881      -8.810240091601895E-002  0.359080903809492     
  0.589338745328354      -0.362575341634498      -0.297268276322033     
  6.465016868462091E-002 -5.469340913090802E-002 -0.122893676262385     
 -0.168013450878284      -8.010308616070029E-003 -1.996375103102476E-002
  3.191324720269396E-002 -0.124900416885725       0.337293593356062     
  0.214924073998667       0.218077686391194       0.653529070295676     
 -9.291066031934683E-002 -0.693339458822877      -0.214463484507119     
  8.317428534721817E-002 -3.922638641756865E-002  5.606818846038406E-002
 -0.315073596706889      -0.658395990991099       9.292506605719252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9416882542493        12.4525654632911        15.5559632313283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.91761304629451       -1.76056505418049       -3.90612258897405     
**************************************************
     Configuration num.     75
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.125694465809416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92346332212017      -3.754327803978665E-002 -1.746151381142157E-002
  2.562599849606519E-012   7.80373558107290      -7.968659807665457E-003
 -2.627160022915041E-012  2.338756153328516E-012   7.76270522791101     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53006317775696        2.84615086372991        7.65291621229258     
   1.46213007417047        2.87346988940663        3.89907310507731     
   5.66476482578787        6.80241945210905        7.53926646839486     
   1.80150062527180        6.70947556809476        3.47096158250487     
   1.79712086992727        6.67772609979130        7.51677318520563     
   5.77753387818683        6.72229014250153        3.65913299944680     
   1.66102840822635        2.86923469979160        7.42290485789674     
   5.55037386712462        2.73943628974713        3.76617576849108     
   3.65023996855391       0.979230292718728        5.55271289060155     
   7.73490240122380       0.831539918606812        1.72316134509628     
   7.60097862143812       0.852262150834207        5.63112208198439     
   3.67722225572369       0.943185876927715        1.74700348621645     
   3.69416121944017        4.77465796741018        5.66092797378162     
   7.67969190969261        4.73434570154437        1.77562786143196     
   7.62264257383172        4.82122992779327        5.67610692679713     
   3.68058301356073        4.78029877464219        1.80982505658417     
   3.86864871981934       0.579018251593157        7.51894534887400     
   7.85284285727913       0.518178925988381        3.68642743844401     
   7.23225926548847        1.10133397021788        7.50752537300896     
   3.42279906523117        1.26315723250888        3.66488696201543     
   5.56678054391890       0.867742904455194        5.38248527802585     
   1.67527781782473       0.872401029731842        1.52608314462454     
   1.70175839538188        1.11904493064995        5.83095224413737     
   5.65864700699274       0.849929932461221        2.02875048551244     
   7.29546009843332        4.66405745923855        7.63112699747109     
   3.44434735228083        4.43114295250736        3.69153703380494     
   3.83125946168723        5.06540194054057        7.62211093432770     
   7.89427753740655        5.02860066618045        3.68810704525816     
   1.72330571415188        4.68141593532425        5.96065989617376     
   5.72330553613904        4.67933767484219        1.91767185660451     
   5.65094362315341        4.89782219888421        5.46784952248370     
   1.72567194265478        4.85736254365504        1.46864421407930     
   7.37780164845402        2.87096764558835        5.48427272135237     
   3.62351768628676        2.86812712179499        1.42314538914540     
   7.77203432122622        6.74355647137590        5.93581303103478     
   3.75951761284525        6.73638223303352        1.95133907332675     
   3.50162847155303        6.74727029434021        5.16463214804109     
   7.64559647103657        6.71360501212793        1.52560957675378     
   7.67705793486771        2.80029600778508        2.04652297238714     
   3.83123325342038        2.89913916202888        5.90239216710537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.391091012869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.663343702379766       0.203189719688520      -3.444304122738687E-002
  0.342862845918297      -6.622971358614498E-002 -0.578072396376242     
  0.434263075435743      -0.407026265226231       0.314615762613203     
 -0.247301231155811       0.238972843498788       0.379385584760482     
  0.224079604989498       0.492648247720977      -2.700384986218760E-003
 -0.194594948041237      -9.177511020832450E-002 -0.162729943923200     
 -0.170690996836213      -0.185285476657505        1.74204768031936     
  0.186236795158037       0.648066642686073      -0.503555076363320     
 -0.245784369078598       -1.80665905648540        1.04035383134659     
  -2.39304776505743       0.798921455952256       8.149511109726004E-002
 -4.165326785038934E-002  0.601752097913373      -0.285258274548059     
 -3.648166184074754E-002 -0.768931078413565      -0.389846901868777     
 -0.183509977527148        1.67501263437053      -0.639860349286335     
 -0.277754081252135       0.413592711747557      -0.610899470511863     
 -0.135796666921929      -0.274741257976817       4.891655246364184E-002
  0.491255421070048      -0.141171797353802       -1.00654785866904     
 -0.369554408866036       0.483704257201401       0.118452001859639     
  0.171765695104717       0.375664807414141      -0.119159755770788     
  0.784034405412102      -0.126066858920143        1.38608915509292     
 -0.274561900308825       0.113049352798646      -0.391768434572756     
   1.23722730930522      -0.741447359056839      -0.195956055184197     
   1.26782092370469      -9.584216897881769E-002 -0.425999246970095     
 -0.948742127282293      -0.294857007832169      -0.135362029222371     
  5.354981958799724E-002  0.335611872605157      -0.218653726298595     
  0.461518202012479      -0.496492522290324      -0.751221207927636     
 -7.717776196601790E-002  2.607426762481126E-002  0.672438509806647     
  0.334237234618723       0.176684715736627      -0.710726200281853     
  6.647917953667648E-002 -0.142083528396904       0.869574749370628     
 -0.641494679369663       0.192259253863937      -0.742920380206066     
 -0.986259932167523       6.495947369543374E-002  0.691722978271738     
  4.852351341456906E-002  0.432981345842281      -0.330529257284551     
 -0.211934090917530      -5.866360225245423E-002  0.360704897988764     
  0.591647329428065      -0.543888943423217      -0.296377356182101     
 -6.652104008419778E-002 -0.378679275762492      -7.512591312063609E-002
 -0.161808077538303       0.158924580372124      -0.114843372141497     
  3.796148320898749E-002  0.367124522264008       0.337872543275898     
  0.384064921848941       0.339271312452256       0.794543551435394     
 -4.237861125893615E-002 -0.327058207389919      -0.272131809615603     
  0.147902918740195      -0.245863394385573      -1.644165020710906E-002
 -0.220317348564117      -0.943231268914850       0.182598094587509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5158723600021        14.2794655380361        15.3449401172909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.67493661648483       -1.48301605495861       -3.06796124281308     
**************************************************
     Configuration num.     76
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.125694465809416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92453902582056      -3.009421301121006E-002 -2.091544114457067E-002
  2.560258134366182E-012   7.79953138737150      -1.078481422701292E-002
 -2.628387132924348E-012  2.338114837075075E-012   7.76475425450826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51494610036469        2.84908995650087        7.65768715884819     
   1.45798803783624        2.87564950212029        3.89333070412751     
   5.67316948471594        6.80227903392441        7.52804362396917     
   1.80879781607535        6.70782152479496        3.46833955125086     
   1.80119778630859        6.66143596072914        7.50513755281628     
   5.76000485966505        6.72644644564349        3.65756139442661     
   1.65596071670972        2.87955210353571        7.43848315845071     
   5.55971301193653        2.75149644753558        3.77067749057945     
   3.64765517708348       0.989405012184111        5.54841811790913     
   7.71509518713878       0.837250525594500        1.71351177272207     
   7.59731405002643       0.852331409045196        5.62189711998249     
   3.67758375358682       0.944648459834766        1.73981032250940     
   3.70094023950989        4.77431963983542        5.66045374290961     
   7.68238484604388        4.72924412908022        1.77180815108224     
   7.63538228280069        4.81777677291245        5.67114827042219     
   3.69349288903905        4.77973099181513        1.79372908069144     
   3.87408832689544       0.569804861248986        7.51534311251028     
   7.85184316440182       0.559024377922048        3.67056451642092     
   7.23335300805026        1.08994036438133        7.52312267270216     
   3.39523218401673        1.27598993735354        3.66571953899926     
   5.58697234340319       0.854161731484724        5.36344224586438     
   1.67927592453954       0.883033179483951        1.51569793074918     
   1.69887644478849        1.11784460495942        5.82352956333336     
   5.66949363845653       0.878808167577434        2.03968445883093     
   7.30985773835368        4.65776851557542        7.62055000114986     
   3.42544050979712        4.42889621974007        3.69455758592170     
   3.80919450664023        5.08900476380388        7.61625243750511     
   7.89427326019660        5.03801566269652        3.66772232636625     
   1.71649164716761        4.67757440437700        5.93492388390847     
   5.69763150965318        4.67489220264136        1.93006282591715     
   5.65072780203188        4.88308593959483        5.46623922319281     
   1.73785220176958        4.83718410867839        1.46794269787676     
   7.39035087116968        2.87011656749531        5.48172330643979     
   3.64368169965870        2.87114605535060        1.40320715894445     
   7.76503783299364        6.73804363657851        5.93600162264205     
   3.76975081179785        6.71877424583623        1.95667939696092     
   3.49168020579653        6.74565737553760        5.15441010658114     
   7.63197027292727        6.68933221185514        1.53173351672438     
   7.65799121101207        2.80265170300705        2.05439166867301     
   3.81434721837434        2.89943224590860        5.91006798871708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.529699576829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.909708820472494       0.147788769614155      -0.138675690859545     
  0.343863673038178      -9.395799110273084E-002 -0.564307537396408     
  0.431562452632320      -0.437905027967664       0.308297289126740     
 -0.360181200708342       0.260785328268091       0.306985456216141     
  0.149358270749607       0.615557392538823       5.499775452288622E-002
 -9.466717794025543E-002 -0.126689025143107      -0.182091976456669     
 -0.186295853503205      -0.291147478809795        1.54235208525026     
  0.112768979540145       0.607559400338381      -0.508377745834873     
 -0.108549212977663       -1.95891500355810        1.04217743066590     
  -1.80824797520690       0.556030226548685       0.165672997568228     
  0.123475336709814       0.645800748687542      -0.105146057285259     
 -2.434225579862613E-002 -0.767297588535575      -0.267645315389867     
 -0.405495778188554        1.65942976261127      -0.819782172916808     
 -0.439217812169816       0.442327686890826      -0.762144530401532     
 -0.346464600100002      -0.225694027341676      -0.130701881009640     
  0.243020094859636      -0.280122306053460      -0.502959168923401     
 -0.351135088248517       0.527346885393536       0.123088250858026     
  0.207851803627142       0.186536094818822       0.107806621033811     
  0.681928773237375      -4.140670712382775E-002  0.934842363557599     
 -7.727349407332934E-002  4.037988020216096E-002 -0.553997833929349     
  0.725932710391615      -0.641034547713132      -0.106495838951311     
  0.897732311037581      -0.164232649317057      -0.399464109400207     
 -0.856374798607269      -0.255685318857915      -2.387400827867146E-002
 -0.180082003606818       0.187360571145067      -0.260499883581164     
  0.376409129603473      -0.530782151177427      -0.592094003887052     
  6.347680392031788E-002  7.960212506282861E-002  0.372025297166408     
  0.456593568124740       9.910514853416454E-002 -0.702632969276466     
  3.113100016485915E-002 -0.157922487707628        1.17230318336219     
 -0.471195610128268       0.144111109605225      -0.595720700990038     
 -0.421728777175895       5.662638820189109E-002  0.544461309029766     
  0.109793581169105       0.457361043113505      -0.317560483171842     
 -0.499513048120138      -1.545568164620348E-002  0.313753569050800     
  0.532718825264970      -0.566968477820666      -0.262640746333030     
 -0.204574804649487      -0.477520436558827      -3.613499517064007E-003
 -0.147204919438942       0.243290501411322      -0.187533887456933     
  3.045762562077620E-002  0.719922357487326       0.314669576834649     
  0.493354426103973       0.363649950252212       0.861302611900383     
  1.439288945500853E-003  0.208472819718522      -0.295082724866980     
  0.185975210895597      -0.322517664014398      -0.101804514018239     
 -0.128892162395519      -0.891024048809377       0.225697872749019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3055744933664        14.1147376235820        13.2316080544333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.730552636510484      -0.769476051657915      -0.915353254234466     
**************************************************
     Configuration num.     77
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.125694465809416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92585181558883       9.043246760956618E-003 -2.778925444881000E-002
  2.558246021558270E-012   7.78768773366098      -1.357491316191746E-002
 -2.632549891976987E-012  2.338784113478633E-012   7.77326328884197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48442831199915        2.86986809922589        7.67931825275192     
   1.45037144506966        2.88611440899512        3.86532263499918     
   5.70714077023491        6.80465040733686        7.50158308496158     
   1.82372720170616        6.71468538733606        3.47543498768741     
   1.81901692246969        6.62356218327333        7.47784173552685     
   5.69157259348238        6.75080321488153        3.65323579774139     
   1.62805252959812        2.91527754457692        7.52619217408347     
   5.58888814669981        2.81664168246732        3.78288541965618     
   3.63378131873775       0.994226491577344        5.55052054599531     
   7.62229994056851       0.873523881656553        1.69172181412598     
   7.58855424123449       0.875706651132301        5.59867235935593     
   3.67271495047744       0.947689796226166        1.71499449841628     
   3.71445128343872        4.80673581523713        5.64767204293302     
   7.67970429613347        4.72751760260171        1.75291767770972     
   7.66501593335393        4.81863755758441        5.65959059542983     
   3.73134404214946        4.78213371756652        1.74068234373646     
   3.85611900740815       0.609659956869065        7.51706501975547     
   7.86922146258424       0.724883612764253        3.65211665006464     
   7.30106109248917        1.07049580172636        7.62023369859558     
   3.29784519203818        1.31481521742672        3.61998249123280     
   5.68103571849880       0.753591661450448        5.30217528464390     
   1.74894509568548       0.890940188674678        1.43110094654232     
   1.62162211113333        1.08503244286075        5.79871952984830     
   5.67493999314785       0.996674925289047        2.05127491772217     
   7.37822981862506        4.59603275932387        7.56112233315415     
   3.38196872809244        4.44447188775154        3.73164634677462     
   3.78803677164856        5.18047696492891        7.55988144999209     
   7.90121156499047        5.07343006613137        3.72024487028228     
   1.67596888065243        4.67499852018597        5.80236187765043     
   5.62074389254337        4.68704528763141        2.02025726167772     
   5.67327909427488        4.89630103670706        5.43760458545559     
   1.70705309840537        4.77276556346422        1.49937197393402     
   7.47561606754006        2.83214486505866        5.45837152802760     
   3.66713190840406        2.84401738725338        1.32970937812252     
   7.72834085278268        6.75602895917828        5.92762913976898     
   3.79629436788580        6.75633774995771        2.01431695096949     
   3.51268645973798        6.78077013326693        5.22814062417948     
   7.59323672100246        6.67064128643618        1.53435467569966     
   7.60614675467066        2.79610753227440        2.08658489595288     
   3.73918791606656        2.85083539532296        5.97279529040290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.586649129760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37713736652379      -4.782276575496831E-002 -0.524769555161953     
  0.423578316091744      -9.658835587302303E-002 -0.478737914215286     
  0.187047684082375      -0.295893384314788       0.159215766250650     
 -0.536313665176352       0.224707712884164       0.327761793153209     
 -0.251163849831189        1.00946833112048       0.160484392542035     
  0.334871326359005      -0.355845726405394      -0.277859240103763     
 -0.103415920306276      -0.647310707119618       0.520969387398640     
 -0.128753590635955       0.277585228471222      -0.247381723104307     
 -0.194965755248211       -1.90169227056849       0.406302043588800     
  0.772989976806449      -7.920376347276306E-002   1.48727534807706     
  0.924697770554071       0.290430466332076       0.365625938543515     
  4.500880262582245E-002 -0.487935221122932      -4.151885612366313E-002
 -0.745774280217487       0.190697971558152       -1.08425318564702     
 -0.871071606112700       0.579334871385744      -1.178400171901542E-002
 -0.972645779705254      -5.121693037252455E-002 -0.566027581101110     
  -1.36082604712181      -0.141047048636470       0.550790834877307     
  0.241292206417356       3.566019693018321E-002 -1.120492414078613E-002
  0.204276591580067      -0.525623150922999       0.397841677597751     
 -0.171002340199481       0.397363524619122       -1.60993982343056     
  0.699204387382667      -0.349068155598039       0.149567222628181     
  -1.48757266961469       0.237956165826692       0.330505602130435     
  -1.12279390466377      -0.378660074145071      -0.106419443983314     
  0.725682866726504      -8.719699567539904E-002  0.305884251559702     
 -0.546716358333593      -0.252160488134717      -0.293725584650536     
  7.469056806847113E-003 -0.375627834623874       0.793875441516645     
  0.551101246245505       0.252981686468833      -0.805126147280021     
  0.643165290760138      -0.291137527675969       0.440752301323145     
 -0.225330593590571      -0.175866150383971      -0.412876585262353     
  0.626541559456470      -1.220223680151963E-002  0.357477638139881     
   1.11291909364279      -2.530339330361429E-002 -4.064913418172424E-002
 -0.220163862380433       0.178643049416954      -9.547847929661427E-002
  3.072804654110693E-002  0.200777341466497       6.059313452455983E-002
 -0.107005737090701       0.420344278745582      -4.190118660689725E-002
 -0.508160623278471       0.500955686734798       0.372231800071065     
  4.035185853520961E-002 -0.205905029759568      -7.762671843074420E-002
 -7.123808538077490E-002  4.967194750587699E-002 -6.787444569009829E-002
  0.235766372553691      -7.112703152278672E-002  0.302371747565466     
 -1.761485954919226E-002  0.651186605774084      -0.220506730728278     
  0.227767458906462       0.389215726041029      -0.444581062646293     
  0.230184957928986       0.971631284707707      -3.029550468043038E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9640847015122        11.0171927083002        11.3967570831485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.34808097731112        2.64098221601406        4.46545208335527     
**************************************************
     Configuration num.     78
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.120060253590871E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92384610869294       2.096504591004823E-002 -2.882808654596538E-002
  2.557147783756698E-012   7.78570075662387      -1.241366969369483E-002
 -2.633839932954521E-012  2.334372640555389E-012   7.77675701760159     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48369186490923        2.87713002372824        7.68570000621613     
   1.44930213563853        2.88876570658078        3.85688933356550     
   5.71631182476167        6.80438385582081        7.49798781069910     
   1.82398819169587        6.71903104038087        3.48290436156453     
   1.82246325067978        6.62135345836856        7.47538548209155     
   5.67216668339947        6.75927822854151        3.65270665305990     
   1.61884423482698        2.92223170028251        7.55582995294550     
   5.59427305565420        2.83787584498756        3.78610603501974     
   3.62826859695851       0.984647380999958        5.55502827825392     
   7.59612171756594       0.883615001271966        1.69337750139176     
   7.58772302795145       0.885853878331321        5.59562594067399     
   3.67019875503092       0.948016400290549        1.70922105477163     
   3.71336971619130        4.82052376126216        5.63887369262055     
   7.67370186189606        4.73232055089016        1.74796154703652     
   7.66404893670252        4.82006038405549        5.65626853906990     
   3.73534301294196        4.78336156406849        1.73028193733141     
   3.84940972152883       0.631242252245999        7.51873218617420     
   7.88048356024303       0.761088992384611        3.66265817925441     
   7.32431930666138        1.07643443703012        7.61365398858418     
   3.28972206559552        1.31937494957789        3.60796703801146     
   5.67414666514813       0.727010690340590        5.29290591833145     
   1.74510834655245       0.878541700830391        1.39823941233747     
   1.61136395165843        1.07059826978635        5.79766802780602     
   5.65347340631090        1.02480515591551        2.04985308279530     
   7.39142108421579        4.56706909723751        7.56330010474241     
   3.38527467654505        4.45995834597518        3.72301800639579     
   3.80313052086875        5.19825393347322        7.55104786510358     
   7.89831475594224        5.08103883461968        3.73864290889337     
   1.67953268044839        4.67646197679066        5.77252402348179     
   5.62638323951501        4.69239265277161        2.04713324028761     
   5.67611926442566        4.90941100131482        5.42692603411999     
   1.69172573937129        4.76239313896899        1.51507803213841     
   7.49561014237686        2.82924971825639        5.45004170927869     
   3.65898345663106        2.84224449576922        1.32110002073416     
   7.71997477075085        6.76288288118153        5.92433723957585     
   3.80192745839156        6.77898635563153        2.03232890391647     
   3.52843345416310        6.79307475858853        5.26605850544031     
   7.58449144870880        6.69217868320950        1.53163501329087     
   7.59561155458862        2.79737181219362        2.08707228964745     
   3.71859035614549        2.85336682941274        5.99662128752942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.557072754662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31567812070060      -0.101278267038667      -0.560897228079172     
  0.511082257522469      -8.035910521702727E-002 -0.451435243510274     
  0.129774208143904      -0.203765406421740       0.116184093292261     
 -0.545267316506050       0.198631195714189       0.337381529414616     
 -0.318993516818859        1.03732074335401       0.184194208100616     
  0.452495195167288      -0.429848542381672      -0.308791508490750     
 -6.892127613633371E-002 -0.746016196180838       0.256595294823554     
 -0.186277371719108       0.162243116865730      -0.178869003669962     
 -0.226465697753761       -1.34379888937315       0.333841949648545     
   1.03336693584141      -8.807377471705782E-002   1.39688180916901     
  0.829725867353102       0.146415380883848       0.450654202912712     
 -0.174289374150460      -0.294044277891782      -6.436548520261723E-002
 -0.689103688289494      -0.130109181424536      -0.938638625018628     
  -1.00770933880436       0.708573779575170       0.257358278005661     
 -0.928440451824556       1.908512472854584E-002 -0.422431881128396     
  -1.38413288830121      -3.328562647470081E-002  0.648278266048139     
  0.403009677337162      -0.138883416436626      -8.579027080700916E-003
  0.117071985456256      -0.650909557284831       9.393868945248582E-002
 -0.348933575306454       0.435388434793558       -1.46270838078485     
  0.732431053079019      -0.399112178003122       0.351932937201416     
  -1.35528641758553       0.509391525389655       0.441444123007473     
  -1.13104864568425      -0.366957300055311       4.748171505213842E-002
  0.907368229192027      -6.520886021226939E-002  0.335635344286013     
 -0.328742617660185      -0.300125601805031      -0.295345525361488     
 -3.206645327560757E-002 -0.220134459628473       0.765088271997453     
  0.554453855748250       0.243531810045528      -0.752630605604037     
  0.575868623223229      -0.360126144198434       0.573585305935420     
 -0.243520774286535      -0.133937755177852      -0.844359207632886     
  0.605895440222728       5.766581401799243E-004  0.544798470852300     
  0.925519459424598       1.636736661737371E-003 -0.216310492704816     
 -0.253762408515752       8.994941521179661E-002 -7.850062167282519E-003
  0.371535218898213       0.283497058338408      -2.174000238829433E-002
 -0.275074442893209       0.625164046145381      -1.225696565940161E-002
 -0.500528284951024       0.685680040952801       0.423010164954919     
  9.092146081483780E-002 -0.340806314251777      -2.017434456058580E-002
 -0.122925282598514      -0.327203338600137      -0.174089072108898     
  5.509092412501879E-002 -0.236061397457660       3.189911761118244E-002
 -3.380524320353022E-002  0.286584151592789      -0.171599456527506     
  0.244964768539705       0.609746153255345      -0.450950285646505     
  0.297322484495272       0.948089721621284      -0.223054262099334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8365555432341        11.1132972641214        10.4915297197283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.40305004067110        3.53482458499940        3.46666603191591     
**************************************************
     Configuration num.     79
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.120060253590871E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92120265368397       3.187182787275535E-002 -2.990084465101579E-002
  2.556225367601436E-012   7.78585713758745      -1.088138371196090E-002
 -2.635072326548620E-012  2.332847732167627E-012   7.78008025659822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48651250495230        2.88424922164560        7.69142031239758     
   1.45026300357658        2.89220987716436        3.84774265295564     
   5.72445467657085        6.80519434742431        7.49431187465979     
   1.82195014926192        6.72543995756575        3.49197387562875     
   1.82447594735102        6.62387880479502        7.47398478581703     
   5.65358119804043        6.76831210372227        3.65106513357920     
   1.61032888651753        2.92717622807935        7.58673229276409     
   5.59887340484735        2.85925504833709        3.78913166610135     
   3.62229381522010       0.971835413435896        5.56029332173059     
   7.57166593991613       0.892571252126324        1.69737781248563     
   7.58841978140362       0.896204640223655        5.59315881834270     
   3.66617699295490       0.947140337348946        1.70416328931237     
   3.71031458438267        4.83546124883266        5.62701760263166     
   7.66407803229280        4.74018265825050        1.74429867261611     
   7.65989877982706        4.82135567980327        5.65197272844222     
   3.73533499762973        4.78570927360882        1.72143621294084     
   3.84711719135564       0.651766400736879        7.52024572764836     
   7.89310419285075       0.785930950942806        3.67494280240767     
   7.34182939356470        1.08469735422990        7.58603072278115     
   3.29291826140859        1.31677041116044        3.60214331533022     
   5.64686093530580       0.707093729722944        5.29036887056098     
   1.72450141233235       0.859372366752827        1.36505413339975     
   1.61460752881027        1.05714212159009        5.80011336774636     
   5.62733536760174        1.04874137468328        2.04278986230634     
   7.40295678698988        4.53411234966848        7.57635544178701     
   3.39619009191546        4.48111630105091        3.70381712563797     
   3.82699383568024        5.21149693352285        7.55085632229701     
   7.89107368138434        5.08949474249987        3.74352233055882     
   1.69247189335088        4.67970068849857        5.75298235414890     
   5.64643551256950        4.69822138168549        2.07171894361858     
   5.67454821416783        4.92227877072102        5.41881647314599     
   1.68107364725714        4.75892920208739        1.53050646802587     
   7.51065797633540        2.83709477176402        5.44128009498137     
   3.64316440340206        2.85079578493042        1.31871527656113     
   7.71216239088049        6.76693043800021        5.92139472532740     
   3.80632770355464        6.79717631061876        2.04812844626646     
   3.54616882277795        6.80390566190818        5.30411578125045     
   7.57629447455489        6.72000093554535        1.52916139477378     
   7.59005879505889        2.80676608413258        2.08099683393241     
   3.70251636616058        2.87025419018005        6.01952650384043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.649122800853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16334434969851      -0.161123806429149      -0.562436233529057     
  0.623756691472593      -6.495041331632133E-002 -0.410961190902637     
  8.800754666655891E-002 -0.105730964941077       7.283952387392796E-002
 -0.535970641721869       0.168108861094697       0.325300626542781     
 -0.340098310299274        1.01034474976000       0.204593515839448     
  0.559264513946916      -0.472255230689943      -0.301650756630946     
 -3.368039229111273E-002 -0.831703052269085       9.031124056986176E-003
 -0.251060059218104       4.044769598188585E-002 -0.125959044182998     
 -0.221222452054944      -0.590983594119025       0.343726648248506     
   1.17858646242066       2.950708911755440E-002  0.917147006770178     
  0.585394540322559       3.178728369050719E-002  0.542860594600688     
 -0.481134187021779      -3.303518311673937E-002 -0.125192636785080     
 -0.577854868495109      -0.373429417331902      -0.642903299611077     
  -1.00893209574728       0.871462091755880       0.462435500959679     
 -0.778344332541818       0.111573859169943      -0.231257349142351     
  -1.14724333189408       6.610308245792886E-002  0.734510734290632     
  0.485386523594836      -0.253618052101915       2.207564064647680E-002
 -4.505832410522640E-004 -0.698927551740786      -0.303527085684751     
 -0.460181525813414       0.421819488130904      -0.790583010431839     
  0.654266605612385      -0.382671522672216       0.462207828005358     
 -0.799539857493363       0.739093342069173       0.502362004651717     
 -0.874587816085032      -0.310310186454254       0.237990501700574     
  0.794217649727508      -5.978227098967843E-002  0.319636910650642     
 -5.254741751673674E-002 -0.305751263351974      -0.262300352946082     
 -4.889763835714260E-002 -2.096972763883743E-002  0.463821577428630     
  0.490795103807049       0.196544777528902      -0.543793403812593     
  0.446385832746497      -0.390667897546537       0.484217521223191     
 -0.211872287806967      -0.100856283801258      -0.958564306555027     
  0.358450725988938       3.454776821426569E-002  0.624438447768319     
  0.441595109636700       4.890426258030334E-002 -0.403039294078485     
 -0.197896998256478       2.412332126583856E-002  5.387620403217751E-002
  0.604506240187005       0.367432338125886      -8.640619645685385E-002
 -0.373830493465910       0.589850851334715      -2.289241542906953E-002
 -0.437600104730697       0.610026267055716       0.455321062006223     
  0.129901998805058      -0.349749577167345      -6.825401486319075E-003
 -0.185918607328968      -0.578339966544499      -0.260072462909429     
 -0.129837803972036      -0.375900223160771      -0.216546888067283     
 -6.135057216999474E-002 -0.123802860168718      -0.142089236138495     
  0.261154567811156       0.621572253387232      -0.404747557602825     
  0.342586908970696       0.599165083670080      -0.433229255508839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1000351715834        9.90841663601124        7.19208746664256     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.18251118144362        4.48892132661565        1.64927513301502     
**************************************************
     Configuration num.     80
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.120060253590871E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91789133450753       4.210642896467413E-002 -3.069207526650137E-002
  2.549269869991158E-012   7.78656539680870      -8.051875814845731E-003
 -2.649616088361391E-012  2.388202791499880E-012   7.78261989636492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49195659715873        2.89080088474034        7.69652548950220     
   1.45258842257887        2.89624868888458        3.83764319238249     
   5.73299441117172        6.80551504300423        7.49139875437561     
   1.81837182365239        6.73260448483787        3.50344153300285     
   1.82544501024581        6.62966834342977        7.47354417743642     
   5.63575733616919        6.77566162631544        3.64925591885511     
   1.60161776155920        2.93066386459156        7.61784251038369     
   5.60162031494156        2.87927747590642        3.79214912842662     
   3.61594337196595       0.957521932138173        5.56577714961098     
   7.54967192688000       0.901662218254505        1.70349499666289     
   7.58933668736967       0.906106747408418        5.59232740216357     
   3.66163828250420       0.945509168669468        1.70008264486836     
   3.70500199614394        4.84891882427166        5.61414114140051     
   7.65085473899058        4.75057309588021        1.74260536278154     
   7.65466019051687        4.82200091613300        5.64681102378412     
   3.73279921479741        4.78836469563478        1.71599614473697     
   3.84990939240925       0.671535605947301        7.52132667144731     
   7.90584141733395       0.800548544658698        3.68261766375211     
   7.35044636984879        1.09757376012922        7.54617749742614     
   3.30796193931369        1.30768258660915        3.60663203922678     
   5.60940392369018       0.696853509072094        5.29643412824148     
   1.68965114349735       0.834853709110357        1.33266326336932     
   1.62905752812977        1.04365528518980        5.80567101218349     
   5.60159791955986        1.06899010596938        2.03302481088788     
   7.41088567636169        4.49869162722203        7.59794254644059     
   3.41327867821465        4.50265577644514        3.67779871893186     
   3.85753425369150        5.21938633787362        7.55771475374629     
   7.87925591557660        5.09739497469304        3.73565294301364     
   1.71115248979152        4.68669758216748        5.74387258908135     
   5.67063560843666        4.70464136833087        2.09101937457874     
   5.67131293615463        4.93450476371843        5.41354545101658     
   1.68080715199922        4.76282653060357        1.54427364291663     
   7.52085981436003        2.85311122998139        5.43355963327232     
   3.62000063900926        2.86980368529798        1.32131681425705     
   7.70501003015895        6.76486927216148        5.92026263221483     
   3.80723128926637        6.80527643619667        2.06202674357481     
   3.56099880715810        6.80686456831634        5.34001314331967     
   7.56946518272741        6.74651990073519        1.52819966825124     
   7.58812144746804        2.82432792217441        2.06871155151512     
   3.69015213038637        2.89636421184480        6.03750481979950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.733214732561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.937726949726439      -0.210106760617678      -0.543821164593030     
  0.737653933587836      -5.842417672562838E-002 -0.372062649749399     
  5.040610813077755E-002 -1.790650283353274E-002  3.930376893228597E-002
 -0.531103612614445       0.119873910244854       0.282846032874646     
 -0.321075149270540       0.926648956861382       0.233299802385926     
  0.656367581009021      -0.465214006490475      -0.245567958276230     
 -3.677387301702845E-003 -0.887150785272962      -0.211662656763744     
 -0.304267460251274      -6.598994205974652E-002 -8.645223503459887E-002
 -0.182925930308717       0.132778657336490       0.411944983867200     
   1.31349480565825       0.180974398530359       0.295915812006992     
  0.384474166621664      -4.410960978817297E-002  0.514803412676107     
 -0.825893557266687       0.210943534832194      -0.174153242849812     
 -0.380556707894154      -0.592639709771629      -0.261638243850148     
 -0.780156472710698        1.04082969770092       0.591595591687815     
 -0.613222683936489       0.210006162150239      -5.235785041167535E-002
 -0.859742194008410       0.215749121308073       0.724951480994616     
  0.499299455112476      -0.318034887292182       9.777192683575528E-002
 -0.128782445040534      -0.675122251844897      -0.626340820453886     
 -0.547478179398511       0.370547610312728       0.109458742129596     
  0.487166035394882      -0.308837564598005       0.415037631046046     
 -8.603011772734361E-002  0.866447663259006       0.468438938290352     
 -0.437438272887368      -0.200199394970654       0.462369728620139     
  0.439080467423924      -5.519749140895597E-002  0.275293389458136     
  0.187331557186232      -0.283203051744929      -0.202808296088136     
 -4.365932545954900E-002  0.208806735645977      -3.434958999620169E-002
  0.376266586381103       0.113998048719057      -0.171205663788829     
  0.275501353897120      -0.391380331443926       0.238866323642024     
 -0.128329152740260      -7.251956692900453E-002 -0.772793644131920     
 -1.808448852902092E-002  5.925601826110084E-002  0.610027325290597     
 -9.856684915634284E-002  9.046496277558663E-002 -0.538869100988216     
 -0.119689640090683      -2.827988947612873E-002  8.254680428902633E-002
  0.612060673205476       0.438809788052181      -0.134705978522978     
 -0.401867619576359       0.359138075675363      -6.554575125405818E-002
 -0.314521912734692       0.251666496329055       0.467421050107549     
  0.157454698311539      -0.208236062542571      -2.152582635397285E-002
 -0.243772746850839      -0.622421866352388      -0.337420217682415     
 -0.281501319023717      -0.390278934134242      -0.418220848802382     
 -0.119308203226857      -0.442398505710614      -0.141496891548966     
  0.271500704099956       0.418017827503480      -0.299312151159799     
  0.382694398135741       0.122232962943442      -0.610106355815392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1617589861856        9.44964087138920        4.04090717872252     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.78605880628015        5.21329175856946      -0.221464534930230     
**************************************************
     Configuration num.     81
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.120060253590871E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91384108816617       5.311831879712303E-002 -3.172773596214577E-002
  2.537665157177678E-012   7.78843382959710      -5.772229338023876E-003
 -2.677883827485604E-012  2.514640798429799E-012   7.78462377386879     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49916397025078        2.89783885986160        7.69965442990258     
   1.45749952649256        2.90165928533359        3.82540806043707     
   5.74214202006894        6.80726433400117        7.48797310891440     
   1.81347995750072        6.74130111679187        3.51546999708896     
   1.82632164858343        6.63839216531029        7.47211420739607     
   5.61889689984410        6.78439375574422        3.64600808705764     
   1.59308503037847        2.93222523135266        7.64866796780271     
   5.60287523755440        2.89963109621530        3.79468867914701     
   3.60885736508899       0.945355358894313        5.57190258828137     
   7.52937497736871       0.912152274389680        1.70966021654171     
   7.58987170112879       0.916806696694811        5.59204662554615     
   3.65510348948813       0.944650263294343        1.69602593017189     
   3.69813928991566        4.86108854035308        5.59967781502874     
   7.63522687873875        4.76496864595563        1.74234520696134     
   7.64824948332347        4.82457316117120        5.64017715744883     
   3.72789624740038        4.79237942624720        1.71194136818479     
   3.85953928875057       0.688499472561894        7.52370070169379     
  2.096501316068779E-003  0.752052949385408        3.71320518813253     
   7.34739550187140        1.11677619572185        7.50821213216276     
   3.33292713713599        1.29317686866121        3.61800996582518     
   5.57154325530010       0.702977859258935        5.31015964618729     
   1.64656999334543       0.807476471442746        1.30513619976691     
   1.64966123295863        1.03026159559143        5.81432830460803     
   5.57827104038798        1.08665012664633        2.02002059569882     
   7.41706394447936        4.46787150700660        7.61818169341988     
   3.43672303655072        4.52528375125710        3.64750031905321     
   3.89208209446491        5.22261660679913        7.56680641263374     
   7.86643768345763        5.10646227076109        3.71664892000402     
   1.72991535885688        4.69508370977889        5.74313817362266     
   5.69266849329343        4.71264821408885        2.09923149021583     
   5.66624883134165        4.94914274437847        5.40737569651633     
   1.69106616172112        4.77457339730381        1.55205277652819     
   7.52459071421073        2.87562821182547        5.42398366080608     
   3.59281127707192        2.89367170811839        1.32762767334483     
   7.69657249893161        6.75939357260681        5.91723041538541     
   3.80457665454369        6.80510496346485        2.07154504894843     
   3.57254724768265        6.80292001819797        5.36935508833116     
   7.55976816608342        6.76706459816736        1.52375523819764     
   7.58975277392542        2.84977027809332        2.04980850021702     
   3.68086167995567        2.92372307239852        6.04820766217206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.709257838269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.676456389164374      -0.250346162283457      -0.513114337157632     
  0.814121303725868      -8.436047796415752E-002 -0.322706988254991     
  9.496117642685304E-003  6.233257279014934E-002  1.468691025001385E-002
 -0.521085527310889       7.489648306844635E-002  0.213000089232586     
 -0.286527452018328       0.810592242908500       0.265827990552953     
  0.735156761720919      -0.389276114909451      -0.146482203820784     
  7.452354127426754E-003 -0.915248884036617      -0.412193211035548     
 -0.341905070649482      -0.173601825587596      -7.217554607336574E-002
 -6.334183604361279E-002  0.650080141426426       0.501843388712559     
   1.41802701510322       0.265073081503241      -0.226435271546420     
  0.256423753416244      -9.519911434299379E-002  0.349459298417946     
  -1.06648556301515       0.328706570969419      -0.181962978497036     
 -0.128514264964337      -0.844138402803304       0.133947365627354     
 -0.364068929481831        1.20656491829506       0.579841561504831     
 -0.451529377416942       0.322388248554433       3.383938321736794E-002
 -0.576774154598679       0.417998071444494       0.581413291676180     
  0.432550315306427      -0.338087687157548       0.177816370703445     
 -0.235430753228565      -0.573323222022348      -0.762020360523860     
 -0.593121978789361       0.305501119198371       0.880750063912780     
  0.243601370137183      -0.185130242580648       0.272298037116273     
  0.611000409326285       0.851194343076033       0.326907358313394     
  3.058968082775741E-002 -5.183125837781161E-002  0.669851737446660     
 -7.243954320266542E-002 -4.713460979914233E-002  0.223849824853824     
  0.373421697666675      -0.233103816095368      -0.116289389797033     
 -3.821830984480783E-002  0.426501075967014      -0.521039452593383     
  0.216417423514266      -7.165484033985059E-004  0.340301451178649     
  9.000511952703591E-002 -0.377451654173385      -5.996459880097801E-002
 -2.336412806633214E-002 -5.036665132807724E-002 -0.386964247079201     
 -0.420902752896842       7.074444050392011E-002  0.531416096135933     
 -0.603251940826278       0.113062801818278      -0.593465180149125     
 -2.409691868089880E-002 -7.769711139436110E-002  8.267103113350344E-002
  0.411293806850698       0.488282105630418      -0.158661549512988     
 -0.362556005796750      -1.173710086688834E-002 -0.127345320394883     
 -0.154566549183961      -0.228863225545923       0.447630220755598     
  0.188798132773951       7.431042369784399E-002 -2.935575154158574E-002
 -0.294941643850555      -0.494548740949061      -0.409748221247717     
 -0.393351758005896      -0.207034987893632      -0.557373285175496     
 -0.190798579566519      -0.571265667960280      -0.149669520118465     
  0.281058451807353       3.993605836734026E-002 -0.141936414676660     
  0.410626269738626      -0.305970885814207      -0.733446168053242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2816603642901        9.93522064996942        2.85383193383907     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.82244490831985        5.69780857669029       -1.52191834336788     
**************************************************
     Configuration num.     82
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.120060253590871E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90036615258967       8.078967759561109E-002 -2.871502343552351E-002
  2.529855303871988E-012   7.79732073079153      -7.676309486869133E-004
 -2.671829021217025E-012  2.424440455340125E-012   7.78813122865176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52217333933434        2.91368409810162        7.70730748584907     
   1.48091921824174        2.91754384080985        3.78865668304190     
   5.76697831866451        6.81799953127348        7.48121439744182     
   1.79264334033801        6.76544317144426        3.55259393164347     
   1.82790239482131        6.67661679310979        7.47052611354276     
   5.58550818183074        6.80484329920931        3.63860308720006     
   1.56431474198020        2.92525458619144        7.72422938671374     
   5.59872787507731        2.94722027974739        3.80000793073975     
   3.59023749340309       0.920904814368996        5.59782756288409     
   7.48906080962970       0.942423156767066        1.72984245579605     
   7.58674356817341       0.941689283974438        5.59802402587164     
   3.62504603638399       0.944405879230838        1.68519857224782     
   3.68114698739198        4.88602532760297        5.56405689788261     
   7.58960950922483        4.81719226055760        1.75089512772407     
   7.62572087434553        4.83702540153024        5.62507680215576     
   3.71071971774443        4.81049881757771        1.70725503911952     
   3.90598345684622       0.713973358091720        7.53958342820090     
  2.633039869273703E-002  0.688408009195800        3.66145701653615     
   7.30066785945151        1.18933668646991        7.49086673220967     
   3.40942884271160        1.23061324267614        3.66474902113922     
   5.53052737017107       0.779443511419752        5.36249644736356     
   1.54967467515295       0.741248864649819        1.28254826864243     
   1.67566878326902       0.997498656817258        5.84881456367416     
   5.54085664019981        1.12113089722608        1.98208921722695     
   7.41699716034899        4.42802072463413        7.62093667328648     
   3.50792810409982        4.57778839386550        3.60916748585743     
   3.98340170587031        5.20715601218747        7.57672278256597     
   7.83224131891653        5.12845717301910        3.66861939028078     
   1.73852544352649        4.71610310446861        5.78470424018595     
   5.68669914128572        4.73462618722587        2.08037964384319     
   5.64812309772455        4.98590286315567        5.39966914193417     
   1.73699440571876        4.85079430094373        1.55345159772423     
   7.50781875122914        2.91939161882324        5.38429361217461     
   3.51626948730199        2.92170448690378        1.37615241995725     
   7.67875847085432        6.76257632847709        5.91006136574444     
   3.78767183088002        6.78986443241054        2.07087979562766     
   3.57134644672388        6.78255018018849        5.40806485276949     
   7.51527305393006        6.78671129507404        1.50324362306391     
   7.61506369379043        2.90666611133702        2.00439076935478     
   3.68357580871893        2.96832084355232        6.02233582053230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.551392653957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.668302462783402E-002 -0.219136313360353      -0.453575546955003     
  0.875423150001202      -0.215297964749380      -0.122515293053105     
 -0.123914587163050       0.170108204121955       4.780989063186798E-003
 -0.369866171113564      -7.846748053845951E-002 -3.222792191921034E-002
 -0.194384051173652       0.366823276053043       0.314884056290183     
  0.757139151705623      -2.588636836890501E-002  0.110211046612660     
  4.110630137858605E-003 -0.796158720350480      -0.817079790245888     
 -0.449527936136144      -0.419691703115519      -9.055313817274543E-002
  0.547735510403097        1.24474550334247       0.532363106108002     
   1.35214858618360      -3.647363712100500E-002  -1.11817099785516     
  9.410881404346576E-003 -7.617675453651399E-002 -6.888995094911450E-003
 -0.904587216769465       0.127448177658118       0.180717177779653     
  0.266087180608898       -1.56583430152504        1.00769226618903     
  0.448043071972662        1.07119541392987      -0.219855735187668     
 -0.214395504910644       0.516223628617889       0.192774109042146     
 -0.144207070095936       0.689140301987408      -0.106144288211818     
 -9.542032191255453E-004 -0.304206060575160       0.248366328903270     
 -0.392351799367663      -9.809623704884368E-002  0.240943827594366     
 -0.335339169453273       3.222541022778398E-002   1.05533019853637     
 -0.383856946753223       0.133357953670134      -0.319756640737453     
   1.34603217911758       0.363094859736139      -0.159437089706550     
  0.967907615972595       0.315071004881063       0.849676904735314     
 -0.881178027216347       2.257591651429379E-002  0.118906496536170     
  0.386427160817738      -7.965505773019807E-002  0.109414838953907     
  4.764540085905718E-002  0.889450626571108      -0.703572975219702     
 -0.278695543134063      -0.281881421912258        1.09188660908163     
 -0.389936377270665      -0.342378779558395      -0.335613493676016     
  0.205753890689399       3.181578216297387E-002  0.519015438920948     
 -0.782152967748466       6.088263013829438E-003  0.228859361005003     
 -0.721995422814298       2.032174354975007E-002 -0.469518461541586     
  0.187321554290546      -9.429115558886636E-002 -3.732205034661514E-002
 -0.551160300076842       0.392594016237427      -0.155670913196200     
 -0.100043054395719      -0.685000442107373      -0.242423047622713     
  0.175046674577425      -0.801036140586279       0.311955012099638     
  0.242202700797726       0.598647960357058      -3.797807161556924E-002
 -0.342969096456414       7.969595642385881E-002 -0.476570517076734     
 -0.427246877104920       0.720648846607640      -0.594932232033718     
 -0.339536947919946      -0.110831812738380      -0.156623697236474     
  0.265930661147830      -0.629179094465069       0.207080792555337     
  0.310703270516732      -0.930798361445052      -0.665837241504862     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.26426157931620        12.9024234135101        3.56534205875782     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.49302769275571        3.05654492542593       0.717220609448954     
**************************************************
     Configuration num.     83
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.119798029406189E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83402802887812       0.107288183882075       5.489130362312659E-002
  2.599098155568054E-012   7.87932911863853       1.539777264316865E-002
 -2.698641667661155E-012  2.439868702548666E-012   7.80730579606177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50118990519486        2.90529727288667        7.70556651732866     
   1.76773859121209        2.91349867942835        3.60797318153481     
   5.70118063274655        6.80657141908197        7.44252883110505     
   1.64545605250162        6.86389195101162        3.71628153263058     
   1.77146919707545        6.89302717405686        7.53751286239659     
   5.55345392400463        6.92699477533319        3.67618098731215     
   1.40125184619690        2.77217359353817        7.80198328555220     
   5.45992379763634        2.95377965801142        3.75666378366749     
   3.64193157116336       0.935853555577494        5.67237981125699     
   7.50467703996296       0.984882110959264        1.83921728524815     
   7.55583179589179       0.995649449448593        5.69132919996090     
   3.59412332507814       0.897677378108693        1.81647035446334     
   3.56670231021974        4.77628019186952        5.70761440380910     
   7.48798157007652        5.00020074621538        1.74839134089464     
   7.56691426299170        4.91217282553000        5.65842041696994     
   3.51618611678800        4.88662243152441        1.70923416470955     
   3.82250801915323       0.764927400440688        7.67354884491333     
   7.55779472894754       0.699922941995785        3.73434488036502     
   7.41437819127510        1.15381606704355        7.69666691557013     
   3.16924731007775        1.01509752855088        3.77784203352274     
   5.63396317907265       0.712524740944271        5.44966479209022     
   1.61903567236388       0.685787314025026        1.61468884368330     
   1.64613078635744        1.11068755810128        6.02462005698037     
   5.49236141413419        1.20206622848698        2.05465221698346     
   7.19683119720265        4.74148541874266        7.55797453179445     
   3.23082198494785        4.81904915371728        3.74541358093956     
   3.85703694758592        4.96560155304952        7.58926826511267     
   7.70362629560084        5.25890792269791        3.70806508123219     
   1.62263412402188        4.55053482276155        5.96565025633168     
   5.46966907623854        4.59206072987225        1.91967180651654     
   5.57717501317800        5.07017460753666        5.34363697387191     
   1.62916452545909        5.10004269555540        1.44283955975237     
   7.49987440405544        2.90228592938588        5.39231293857443     
   3.35306470970774        2.83285060377304        1.57734119048694     
   7.74966665760438        6.89997541202805        5.95945619004910     
   3.77854209352548        6.82432008864503        1.85108676557790     
   3.46670329139097        6.81840859284737        5.52900419181326     
   7.18774044529553        6.89998259932894        1.66975976702243     
   7.66738801550402        2.99851873436282        1.96632639926475     
   3.91494835371788        2.82338810654775        5.73926060831688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.547217592793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103383580787966      -0.122579864775928       0.319597445504838     
  -1.38180812582614       0.179636473331172       0.598663827809671     
 -0.624123932556271       0.193282503207981       0.175100543831366     
  0.253815158130021      -0.213186196596603      -9.095104925741454E-002
  0.113841747686640      -2.967793360403903E-002  1.498233179646026E-002
  1.578414677416208E-002 -0.614069726745735      -0.116821365776750     
  0.572973707916498       0.520737746700923      -0.673152588270949     
  0.665026264901532       0.264758752097842       0.118744405663888     
 -0.693043604012736      -0.926503411057003       0.963720670048036     
 -0.764190220766761      -7.179273156332276E-002 -0.199818683800514     
  0.195085415315188      -0.181881042773652      -0.129150496110961     
 -0.409328097840649      -0.132253196221859      -0.781547339956694     
  0.440357274503640        1.05457972316992      -0.938732996190049     
 -0.362179310931139       -1.00642656047469       0.385019424997532     
 -0.567064759312905      -0.289025651136526      -0.575652690510613     
   1.39426868232375      -0.386142430713186       0.701665236134761     
  0.342684739156346      -6.011227791259460E-002 -0.551516393311189     
  0.630245221141301       0.100904781492622       0.782949399288707     
 -0.743867537095464       0.191502338446361      -0.666292105623156     
  0.904444822560102      -0.137465711285901      -0.459550685228818     
 -0.963700724390202       0.224733477977359       0.329545720049300     
 -4.548005104271911E-002 -0.166231752137466      -2.448120707907978E-002
  0.791442653498302      -0.271355186343551      -0.556490301110480     
  0.606922222918414      -8.157774532413394E-002 -6.212375378194791E-002
  7.902975384653066E-002 -0.232539920619336       0.909385306850347     
  0.295513435636456      -0.303225491491973      -0.723509224414045     
  0.128612396144909       8.241228138481735E-002  0.468318665909193     
  0.162085341052339      -0.366761201815971      -6.808125016675881E-002
  0.607396003116420       0.163707375510961       1.815539645853663E-003
  0.617190965313298       0.357033664392595       0.160464133397658     
 -0.235250724084954      -0.215881469263120       0.293103768194801     
  -1.21626093678406      -0.121518716301947       3.464101825267982E-002
 -0.574025039421191       0.974941442163699      -0.121821526811138     
 -0.196232364847712        1.00572322534288       0.243955529217153     
  0.147159740758501      -0.418228525422369      -0.138737500310800     
  8.742373789699334E-002 -9.376990650038651E-002  0.303634410377033     
 -0.289777063644912      -0.261919640395346       0.243499364436417     
 -9.669451769199687E-003  0.592369961281317      -0.472451369445372     
  0.212101839225629      -0.253991591082770       0.293714637319871     
 -8.194920112675134E-002   1.04964311326141       7.478823174791436E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.58072878655794       -8.20912513338667        4.38065738869243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.65674720335010       -3.73733096832296       0.757656929528542     
**************************************************
     Configuration num.     84
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.119798029406189E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82958436295839       0.103109620744784       6.198507055673968E-002
  2.608846296766851E-012   7.88517903025482       1.397790392697145E-002
 -2.678298203849925E-012  2.411693732339963E-012   7.80985175226845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48970032576092        2.89888876859048        7.70765083287879     
   1.77245478025738        2.90947264554782        3.60477374672561     
   5.67566878024498        6.80086869485908        7.43830786782309     
   1.63975080086638        6.86616231684101        3.72277725242906     
   1.76560754752028        6.90044843019105        7.54191076904204     
   5.55211621247121        6.92852878038646        3.67835045132168     
   1.39749851054961        2.76563067730658        7.79008552716011     
   5.45671481738036        2.94707356882777        3.74801261549089     
   3.63753400239255       0.927613205909728        5.67063020887141     
   7.49760350066032       0.987604508123912        1.85230546194198     
   7.55970302042882        1.00006751234977        5.69258176354930     
   3.60226714378822       0.896771579401054        1.82986950368120     
   3.55822091702644        4.78080095352288        5.70898217049145     
   7.48229396848182        4.99423691175839        1.74967143363847     
   7.56980747029612        4.91257040791130        5.66035567977958     
   3.50752959212611        4.88115671218544        1.71733710253031     
   3.82438990973234       0.791457303339882        7.66332934963998     
   7.57072130820593       0.700164483802022        3.77697671492793     
   7.39919160369856        1.14041540866546        7.71903437752572     
   3.18476670866910        1.00276722953678        3.78241583487555     
   5.65044269051869       0.683301969350737        5.47425988034677     
   1.65585847706986       0.662861826501400        1.60187561740907     
   1.65421410027733        1.11814672642712        5.98805056423503     
   5.49771911779026        1.21702959515399        2.04275682348516     
   7.17364276975410        4.72503319355992        7.56294903877898     
   3.20968899317458        4.85037403029739        3.76813098324558     
   3.85928343106135        4.98461945105478        7.59995406122415     
   7.69702841199242        5.24976888875128        3.71541782657485     
   1.61175835279453        4.54504621403953        5.96013451206665     
   5.47291275529123        4.59191621688771        1.93527422729353     
   5.57019508541403        5.06037540034351        5.35945347906382     
   1.59899247931320        5.09447146066390        1.42963287243540     
   7.46237601258870        2.91245301825215        5.42082149206614     
   3.34440403891675        2.83035205346812        1.57560157873117     
   7.76215677843363        6.89787811049570        5.96464256884646     
   3.80590126666578        6.82423205687465        1.86169762674907     
   3.45508834166571        6.83006898945062        5.58369003065833     
   7.18359012491032        6.90816556713227        1.67682201233638     
   7.64183832352045        2.97677486932927        1.97592715054286     
   3.92092383722774        2.80948323055137        5.76624479121316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.567424016845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.344875699208027E-002 -0.114000408063888       0.314473217615429     
  -1.38500943217211       0.176068216357591       0.604141910824165     
 -0.477166947137372       0.227701687927901       0.233187682835012     
  0.265006740101031      -0.193277572419263      -0.109948129450358     
  0.123525268270719      -3.798875557203882E-002  5.604598821225079E-002
  6.920465484592750E-002 -0.680181943890918      -6.965531501324149E-002
  0.558911039303108       0.485604545616702      -0.581238664240358     
  0.654538554499265       0.338473903485689       0.295041333533494     
 -0.406295339181737      -0.787506783381569        1.16126812704427     
 -0.414954709114234      -0.365820469893781      -8.650957585640620E-002
  8.194870224614689E-002 -0.328939842003757       0.352075984810563     
 -0.351303517559066      -0.287382044433975       -1.19618191181029     
  0.588553850885785       0.893235773001031      -0.546385393724508     
 -0.620821271876747      -0.857122201186774       0.386336304392620     
 -0.939063102433763      -0.259153330348570      -0.339094927423011     
   1.31696663177334      -0.160825872593903       0.590001805418955     
  0.290319675417821      -0.161546445340253      -0.182676330071439     
  0.598030008913328       0.146396476336918      -2.415195103057712E-002
 -0.551818422127277       0.215609414914344      -0.796608816218567     
  0.851900628672912      -7.142501752344461E-002 -0.594914902054658     
  -1.23000550563752       0.264535039405155       0.256578854964550     
 -0.722173016255592      -3.579686213049173E-002  0.102562496443508     
  0.661495216119089      -0.187641187675768      -0.409580973425889     
  0.701608097092835      -0.151201896749189       4.769302949403122E-002
  0.222502681752869      -9.856808376054094E-002  0.872869208525427     
  0.305518971466279      -0.445216225012828      -0.979035152883004     
 -7.114564233340357E-003 -6.260368412107731E-002  0.419086231791637     
  0.194756142396970      -0.335683472812144      -0.168397858781981     
  0.787463809566087       0.101025176855904       6.578498724410037E-002
  0.334350158480231       0.343239344227156       0.147262101105990     
 -0.245500915265508      -9.986004561217009E-002  0.160416671429469     
 -0.573731816814511      -0.154191568808841       8.124978682319452E-002
 -0.472034194005074       0.752796535907835      -0.193688171469138     
 -0.208945542250660        1.04712718917672       0.345656502713954     
  0.116479145618806      -0.336333051994720      -0.143699879242958     
 -1.990663048124610E-002 -5.171157396617717E-002  0.224625573945093     
 -0.273489412527023      -0.465080258406238       2.671681824561616E-002
  5.654502518397801E-003  0.324852167837797      -0.407459660155574     
  0.398992425594266       8.332170406140259E-002  0.311684708587738     
 -0.151113959983008        1.32549540832798      -0.232174582192211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.12242823731851       -11.2318718465048        2.81583016958875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.20125722485999       -2.29804292950004       0.747247573204604     
**************************************************
     Configuration num.     85
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.119798029406189E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82602963904343       9.887419704740728E-002  6.944075856660711E-002
  2.609698310174125E-012   7.89010230083384       1.185193530935951E-002
 -2.684822310161621E-012  2.412956207118823E-012   7.81278811773090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47901811169238        2.89149593038204        7.71079282343100     
   1.77225081381927        2.90486702795152        3.60366735101986     
   5.64908960574298        6.79546717702822        7.43517194716210     
   1.63554931907012        6.86758001777913        3.72812576530934     
   1.76098548649795        6.90750517870353        7.54634488898002     
   5.55110207662549        6.92691271673141        3.68032589979658     
   1.39486039133758        2.75976703485679        7.77674743833190     
   5.45569119534199        2.94140338412110        3.74046197044749     
   3.63267925497368       0.917748264329525        5.67205728875134     
   7.49039672737796       0.989708511283184        1.86565263880794     
   7.56416003573009        1.00464289956565        5.69554029240425     
   3.60993881131543       0.895699861304201        1.84116858359850     
   3.55147017667155        4.78568878255591        5.70968146600855     
   7.47550663889292        4.98564482945210        1.75117195584677     
   7.57194968947615        4.91119900162567        5.66131229253620     
   3.50259087969794        4.87488963710318        1.72672444082582     
   3.83036110112287       0.815029506850271        7.65148877147753     
   7.59359800440980       0.702938650280294        3.81850125943848     
   7.37575358529207        1.12856165627444        7.73243369422011     
   3.21323638794682       0.988537421893430        3.77842358911992     
   5.64972456134068       0.659278723708358        5.50592490644728     
   1.68060211645841       0.638508071372158        1.59277930865893     
   1.67263684654718        1.12219042322444        5.94662217707936     
   5.51253570702280        1.22955492182402        2.03284036444924     
   7.15565851747567        4.70439087143787        7.58160601427471     
   3.19461967231869        4.87584122814048        3.77588288669989     
   3.86432023442262        5.00226738461992        7.61481964355848     
   7.69437269122000        5.23095172302590        3.71871147898006     
   1.61048773553510        4.53741159552744        5.95385352421190     
   5.48184658241684        4.59550677517506        1.95146955405771     
   5.56075593347150        5.05011962027583        5.37406861185233     
   1.56212225847668        5.08830842942906        1.41481334692775     
   7.41625158684299        2.93303961582548        5.44757517369189     
   3.33177510933526        2.84230530306156        1.57835103097177     
   7.77892395415516        6.88797284114715        5.96819086513419     
   3.83021509595102        6.82249135014892        1.87431542115345     
   3.43916145624118        6.83443830854396        5.64086958613242     
   7.18280379784710        6.92129887898870        1.67840183358959     
   7.62111771538805        2.95790800909715        1.99172771489313     
   3.92375433076964        2.81196423786003        5.79177870371295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.609886035396     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.296363378351463E-002 -9.939628764163802E-002  0.290216731714677     
  -1.32727217880651       0.145162699221456       0.613842993007885     
 -0.290552957623757       0.251634193034684       0.296810356043868     
  0.273242158209838      -0.183610728328722      -0.135145677427495     
  9.526688347932293E-002 -8.507710173059899E-002  0.119458016950445     
  0.136217540949122      -0.694376853188742      -2.078738828484030E-002
  0.526694019793574       0.446263474528255      -0.480643578719951     
  0.612743530027180       0.391620202557063       0.461263752818502     
 -6.462599772219124E-002 -0.448511989102894        1.20736948292611     
 -0.151828127333947      -0.624925852023167      -0.133637471236836     
 -0.121910695513816      -0.379897058902200       0.903292424952791     
 -0.218713956449748      -0.318032980958884       -1.57435783972303     
  0.725825456667551       0.804085618827523      -0.200569884123828     
 -0.910329818557591      -0.631154735100638       0.415960626552294     
  -1.22198140858055      -0.218220837660055       3.518571672881613E-004
   1.13685600958668       0.102528236457774       0.436324992717354     
  0.195146960928425      -0.230611593552102       0.176259971242736     
  0.491885747593824       0.162700866356508      -0.843530783989247     
 -0.304153833346569       0.248951394577884      -0.748239438034119     
  0.738968613573902       1.278353596767334E-002 -0.533178215028614     
  -1.09071313564298       0.282600759220045       0.100165472959280     
  -1.06192077042532       0.121222843929978       0.194514260065287     
  0.247566219291242      -6.655673635548012E-002 -0.252499757028359     
  0.515595017804263      -0.214252378682658       0.123727536194850     
  0.368286396679659       5.090641248128414E-002  0.586289958476471     
  0.314672361685775      -0.558356323135552      -0.996323341429655     
 -0.149854830890786      -0.210413712737917       0.260849853904006     
  0.228115098889441      -0.251886682390401      -0.161688288466932     
  0.763906454008081       4.215917592384946E-002  9.519087002122160E-002
 -7.549596043507137E-003  0.316154676268561       0.145455615708690     
 -0.186338338104921       4.815385371035995E-002  4.760390460536301E-002
  0.253433716479872      -0.173515769627530       0.110438130714300     
 -0.320208210519943       0.248781723385024      -0.219523882428423     
 -0.180919106006790       0.797241840686912       0.420023871444414     
  4.148955426460814E-002 -0.114452028311783      -0.164473558862678     
 -0.120694812331920       5.830697968713392E-002  0.137985588257423     
 -0.237004453263934      -0.543926669940797      -0.211311073896726     
  1.226867029299787E-002 -5.450492415132883E-002 -0.308920395777552     
  0.573469459958987       0.393863918383794       0.304341016838757     
 -0.239713048622964        1.17496854228864      -0.467311513079351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.40867654318240       -15.6371415768018        1.38822806718200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23388547496147      -0.426351343451789      -0.959960097648958     
**************************************************
     Configuration num.     86
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.119798029406189E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82200603964540       9.455128957294333E-002  7.713372625087289E-002
  2.659662720498998E-012   7.89408767084335       9.615825508690320E-003
 -2.781968867879104E-012  2.443790471422782E-012   7.81525198229426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.46829325106872        2.88489087409918        7.71524074507261     
   1.76821813528546        2.89986308674464        3.60406992246591     
   5.62004967420722        6.79006691502804        7.43302182124068     
   1.63175541535712        6.86795639561719        3.73248586836803     
   1.75719010142996        6.91351065603523        7.55030358181759     
   5.54928056556171        6.92144262966618        3.68149266343590     
   1.39442298467746        2.75532082010207        7.76171365471653     
   5.45551965950363        2.93635078586588        3.73364796723504     
   3.62691076474444       0.907117222941841        5.67557933964945     
   7.48188515157330       0.990610691203442        1.87904063509792     
   7.56817960631564        1.00727792475090        5.70119182331914     
   3.61622859101677       0.894092039366437        1.84885378969293     
   3.54626122694042        4.79064997636660        5.70924765557697     
   7.46615162997305        4.97542582878218        1.75344380393741     
   7.57119181367803        4.90871293093783        5.66206346038211     
   3.50036744786794        4.86799516665661        1.73696409131133     
   3.83947048951470       0.834800595265064        7.64303788978640     
   7.62412104751712       0.708406517624103        3.84699014855664     
   7.35017493784535        1.11959175336527        7.73628226796844     
   3.25176062676847       0.973340691168548        3.76605837072078     
   5.63379057383400       0.640772434198619        5.54083244426720     
   1.68834792347053       0.615737016442331        1.58706169636152     
   1.69674551402545        1.12457942312229        5.90195696091767     
   5.53479436477667        1.23871919749660        2.02342689326310     
   7.14207497124934        4.68490405341721        7.60816102508925     
   3.18480624571369        4.89133518943487        3.76969828795939     
   3.86599631702797        5.01694691044215        7.63223324694948     
   7.69546691392534        5.20571301891587        3.71770733992735     
   1.61975642654242        4.52948695359762        5.94949838501120     
   5.49039961801630        4.60536345860535        1.96847768441411     
   5.54854059437134        5.04061340294315        5.38923744954545     
   1.52680952841558        5.08086677682843        1.39987808886371     
   7.36137743081054        2.95893229200082        5.47151369291933     
   3.31540096664562        2.86546429893000        1.58660158445752     
   7.79502867015060        6.87594678711708        5.96830987288997     
   3.84977529580834        6.82149998254909        1.88663988308034     
   3.41944981179677        6.83101441070219        5.69470369692002     
   7.18295828689055        6.93402784984387        1.67644322427675     
   7.60717678938467        2.94516843981370        2.01225091803809     
   3.92112031968100        2.83027987539364        5.81217023825335     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.621399466141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.332060712390889E-002 -7.376548956674171E-002  0.229177408000016     
  -1.23974186295705       9.744388872307776E-002  0.632703669305218     
 -8.638776031032586E-002  0.267938630392159       0.364218836654276     
  0.300728656788100      -0.193895163068704      -0.163498968525915     
  2.716503086848631E-002 -0.165744987058077       0.203337424301893     
  0.199952674068730      -0.666380374325135       3.628604000054019E-002
  0.490188066064434       0.422033284068945      -0.376468060955533     
  0.542378583459562       0.426382312186620       0.613911488755302     
  0.328662815408790      -3.325753296590823E-002   1.11638970171426     
  0.124800115937778      -0.813259130368554      -0.360970388118187     
 -0.409520545711940      -0.340983216321516        1.32640347732925     
 -0.107571682650175      -0.263828651497425       -1.90953802032343     
  0.844261424817501       0.763567331500772       3.760954997372537E-002
  -1.12403769513228      -0.394380126764163       0.456611422041104     
  -1.33311016130515      -0.161234180441247       0.318968408830302     
  0.945473276236634       0.414477218495873       0.261000877447411     
  6.034057739792280E-002 -0.263879047740256       0.421987902067183     
  0.310183467389045       0.175125262604206       -1.39178251594790     
 -5.891324387863206E-002  0.282407836904251      -0.563340735046331     
  0.590766227185965       9.594519724196079E-002 -0.238703895396117     
 -0.656718211089261       0.288625106705312      -0.128019632391207     
  -1.02784556150142       0.286519140310804       0.268504961486982     
 -0.354480508185913       6.986207466428618E-002 -9.245842888304552E-002
  5.061010502111817E-002 -0.258548182896642       0.178750958013867     
  0.474392892264692       0.170900450882072       0.192250442201081     
  0.318041068398443      -0.615170184252686      -0.793595529020153     
 -0.256448241653243      -0.340404670398112       4.743401147777676E-002
  0.247834523441500      -0.141759574638261      -3.532354056848888E-002
  0.473104698746644      -2.616389565251645E-003  7.366753721133731E-002
 -0.324264415267718       0.252569464686862       0.162559995065053     
 -6.716357502523182E-002  0.221559707073992      -6.485252913236682E-002
   1.01187762714240      -0.164715735685546       0.111469999237022     
 -0.118197304289551      -0.381455686556283      -0.207357439733335     
 -0.116728616495945       0.333929746455983       0.447611336981064     
 -4.528793177212166E-002  0.123335388529031      -0.187089537278713     
 -0.207758708003140       0.169549470284009       5.130905630113369E-002
 -0.179952012474130      -0.468619072279256      -0.449147134297705     
  1.426559677895697E-003 -0.397387285690990      -0.211720098161923     
  0.696561428839449       0.590417928254695       0.266432946185352     
 -0.312867300928334       0.689224173585526      -0.645780107024161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.30912349004673       -19.4013930208383       0.854395119350811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.96065563044038        1.13677845463715       -4.05819066592303     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.119798029406189E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83802839822136       2.252419091341297E-002  0.185031231774379     
  4.029879600979074E-012   7.85305601614291      -0.102412448446329     
 -2.707517188422771E-012  2.527844875727194E-012   7.85106879624288     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53854503333197        2.74209651212105        7.66589771492898     
   1.57495279308032        2.74253050211546        3.78397190529091     
   5.81200094932092        6.70161495922537        7.29831481810401     
   1.84983944980155        6.72306572114795        3.43221920459695     
   1.82582278771077        6.68054624517790        7.29822240908061     
   5.78541028042064        6.68844757968283        3.66322982164173     
   1.73854829130686        2.75752735386154        7.70939425590648     
   5.44349589594110        2.77807651370973        3.67776639651379     
   3.69226523305232       0.817763306622882        5.59777948136757     
   7.60621438783384       0.821726641023679        1.75458232657808     
   7.58000688728173       0.815903028934330        5.65892073110340     
   3.70928957152320       0.769114515273528        1.71598637592596     
   3.65368878048212        4.74813522069748        5.51001196919454     
   7.59757203261604        4.75500247217813        1.69036966583110     
   7.55464212946564        4.69390955821497        5.62104962418277     
   3.69805214696097        4.72749974578625        1.61734337148584     
   3.97505369149232       0.652382396378843        7.59343843287740     
   7.73052153803576       0.467982061544164        3.69728553468039     
   7.49928576699613        1.10505618405782        7.66301775433533     
   3.49097013099908       0.951361656521655        3.61932029416304     
   5.68059407088977       0.625660248393695        5.42518558515095     
   1.74499843437775       0.493744354224563        1.48713723506640     
   1.70882494069153        1.08575984275902        5.88231754430625     
   5.65556709576145        1.09059041515587        2.01849101911639     
   7.37512142533403        4.46570612950178        7.59143642232243     
   3.25107437652852        4.37312297825866        3.60322038209910     
   3.81032384293217        5.01826395865545        7.48671455079118     
   7.67645699416649        5.04718597161995        3.61160821292526     
   1.68055793972744        4.40356003333474        5.80702665188013     
   5.64257619233390        4.35993876426928        1.80714920419413     
   5.59895201045287        4.97217432273780        5.38675635073448     
   1.69745071611792        4.99896329142399        1.38754716336672     
   7.40061662282700        2.77119829904119        5.31975553873792     
   3.58022982004830        2.78090658702197        1.48610959852057     
   7.75194710289206        6.75807201388854        5.82408592189424     
   3.94951945263649        6.66505718677473        1.90811838568034     
   3.41023630842145        6.68201227300138        5.36972222912529     
   7.25205185426159        6.69216957691267        1.36171182973171     
  9.366696678344465E-002   2.79827968075213        1.71979610580572     
   3.89040053426718        2.80314858760158        5.72115356142130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.704552852600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.262573511008814       9.880975193223507E-003 -9.797831781678841E-002
  0.254205733876203      -0.446186418596234      -0.514953248018066     
 -0.973448845506443      -1.284627047701658E-002  0.716548161781656     
 -0.424179966927510      -0.378764916052560      -0.138007632992496     
 -0.311196611784676       7.627120215777841E-002  0.476953358490132     
 -0.155430721576295       0.213529598641884       -1.01022767126770     
 -0.188088670794671       6.043557439662299E-002 -0.551093903821944     
  0.205842644979470       0.177852677519639       0.312708960848101     
 -0.346763209729682       0.151011201682629       0.310350326992729     
 -0.236535870684837      -0.288852579342473       5.354609533955293E-002
   1.00188027157067       0.940484688842719       0.653551395520617     
  0.258036201512840       4.863117318815410E-002 -0.679772030404209     
 -0.724893813167868      -0.909377884760412       0.695574978989715     
 -0.358429217830359      -1.664824979219396E-002 -0.256396826186070     
  0.726368625171038       0.504935020980080       7.237539738515261E-002
 -0.605265557399553       0.316672296744861       0.156349564813178     
 -8.989065112468553E-002 -0.202136242885835      -0.201922729074917     
  0.483173846702322       0.314853982506109       0.297718408459178     
 -0.551014630146253      -3.538157914458838E-002 -0.397375928381334     
 -0.441456541383545       0.278176622380506       0.964454207250977     
 -0.960730215446129      -3.287830705869635E-002  0.128000849947519     
 -2.602915100784985E-003  7.946585071064868E-002 -0.192735504873084     
  0.350002984932846      -0.490693554102431      -0.735445650946826     
  0.228474645684527      -0.373147960582681      -0.626597794849994     
 -8.055697622220519E-002  9.110893906138644E-002 -0.409970355464827     
   1.19472156560870        1.18525507232456      -0.525084902690379     
  0.417998733898960      -0.148268978492230       0.410824980437329     
  0.441308542740329      -0.125007172740350       0.772400993461385     
 -9.105079732667440E-002  0.552665220815079      -0.358532284740555     
 -7.167473685373900E-002  0.521586609622410       0.227786261026408     
  6.711474371559864E-002 -0.106454583403667      -0.126465659758618     
  0.469714493456873       0.183908164262132      -0.164039148652057     
 -0.579098270154047      -6.688890143079450E-002  8.218932892588521E-002
 -0.414471237272146      -0.688411493657020      -0.212153360120608     
  0.455563938525147       -1.21738917838934       8.207149080588400E-004
  2.493216623638756E-002  9.151761063487826E-002 -2.378320611862099E-002
  0.122978422378149       0.511028372688316      -0.389240650930081     
  0.414109479183219       0.324763189266642       0.421478772176425     
 -6.285543316815483E-002 -0.650974593404726       0.539002287741453     
  0.282699107595592      -0.437033301194809       0.322289987889448     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.01954710295952       -16.9544337786900       -9.51220016118313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.414995725380062        10.3892923825991       -19.1235303070851     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.122376042350353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83427803023621       1.888610213610376E-002  0.177714868654643     
  4.024094556384470E-012   7.85471484803032      -0.100035523388872     
 -2.704409833013595E-012  2.527713247688156E-012   7.85196198426239     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53246263266020        2.73913349032678        7.66835625964207     
   1.56951745254312        2.75239435377350        3.76637940401667     
   5.81583863611753        6.70010019064669        7.29803782901052     
   1.85889504893768        6.72704706835239        3.42659476352144     
   1.82457114339540        6.67870225960679        7.30255973809211     
   5.78666368327819        6.68399002607346        3.65521710814317     
   1.72820911588027        2.74811909842999        7.71825986027809     
   5.44507023810914        2.78298363820518        3.67608566925303     
   3.69021370034286       0.817929712010128        5.58936024766922     
   7.59782058464664       0.825800200527190        1.74048248874801     
   7.58240778899459       0.809269011523967        5.65235153490959     
   3.71274942923653       0.758596108584427        1.69451467990007     
   3.64879046390374        4.74452656460579        5.51953836479770     
   7.59249309795996        4.74409991431304        1.69833446637249     
   7.56268165790147        4.69164600998459        5.61532270929388     
   3.70362744170132        4.73266440565878        1.61091873771480     
   3.97957309541193       0.615241856129001        7.62201734718405     
   7.73099876078555       0.464641656707335        3.69591433766720     
   7.50287841481866        1.11445076069318        7.62387754847643     
   3.48618351896858       0.953264126120327        3.59482663851544     
   5.66314155087151       0.580211103350826        5.39450859607045     
   1.72148109410407       0.488793709494124        1.45896702530345     
   1.68464117717320        1.07633037619461        5.89282794175687     
   5.65442234811678        1.07344031644104        2.00855760765958     
   7.35892796855667        4.46967823307417        7.58516084421287     
   3.26204578520665        4.37629600094541        3.61564623817180     
   3.81637915032624        5.00807743516426        7.51128212292573     
   7.65840948660211        5.01310841445511        3.60813967973731     
   1.68718472956619        4.41188348229345        5.76384367594925     
   5.62444260106138        4.36332937931492        1.78202435132303     
   5.59499858218106        4.95691665265663        5.39997083230685     
   1.69824050526823        4.99687609956808        1.37540678685292     
   7.40511860439448        2.78957678259083        5.27995974219043     
   3.56180964957637        2.79274416936306        1.47654882756696     
   7.74375165452752        6.74731833384143        5.80855468502664     
   3.96228719087505        6.67589447120940        1.88960075244921     
   3.39819322622283        6.67796461221023        5.34821411842132     
   7.26626841370930        6.70985143555353        1.35434662602572     
  0.106170188752171        2.79371462623939        1.72667433304181     
   3.88705479706348        2.82881851391597        5.70512791724315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.670745794770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.245241572307084       3.451504615608410E-002 -0.174086255660423     
  0.415303312170653      -0.513976557011201      -0.495743449595652     
 -0.940871625122541      -8.066539149257278E-002  0.690991468868438     
 -0.494594949447119      -0.367564482082975      -0.196955974600012     
 -0.321373738739491       7.936642902502586E-002  0.409387291808324     
 -0.159728797593609       0.106763911992067      -0.994655846105585     
 -0.182611508174882       0.148371790012362      -0.688810708273835     
  0.146775464940798       0.107299710684652       0.227899882039030     
 -0.513011098692976       0.122159579616785       0.289040665049540     
 -0.174011738340676      -0.449278142688793       6.579902655057049E-002
  0.597896815974608        1.00648853289767       0.377812105371563     
  3.243847814482505E-002  0.282222287785608      -0.224061304144360     
 -0.588377191303758      -0.601562585756535       0.601762254157516     
 -0.321891592429744       0.210350872201373      -0.666514647332040     
  0.460575316324034       0.604946402293931       9.831539014380727E-002
 -0.834247373741086       0.330423748294473       0.357874409760594     
 -8.302208569907352E-002 -3.199945756957030E-002 -0.997524048608183     
  0.498022422740952       0.325101890296915       1.687809978409071E-002
 -0.719422930212665      -1.794916353854003E-002  0.146317395965255     
 -0.476638954480484       0.294102812759430        1.27837534912954     
 -0.653881868996538       0.276812972025363       0.345732275120272     
  0.408427907815032       0.114230115416521      -0.111296078794032     
  0.761801062785540      -0.415290551530075      -0.809330061560879     
  0.130572369049260      -0.176656446804115      -0.570424684231910     
  5.128958415851586E-002  5.673047223082806E-002 -0.365559673628153     
   1.18734854879944        1.19688262554505      -0.741757820025119     
  0.336357605155919      -6.713122020033853E-002 -2.547699071676819E-002
  0.484449462239781       4.709374875234739E-002  0.805790218640961     
 -0.213947046891195       0.453796253778441      -3.589920233633188E-002
  0.264435613638522       0.430802769388595       0.373249290073928     
  0.157189105536788       4.156682436925505E-003 -0.188797799138003     
  0.404790107614573       0.166597293082120      -5.894707362681095E-002
 -0.640159708053988      -0.586079122325083       0.264404320271089     
 -0.333185886361978      -0.903484300933887      -0.191935354354522     
  0.494526095023711       -1.05196785706206       2.714106372723021E-002
 -4.234376511967140E-002 -9.562360883286058E-002  4.580539696982922E-002
  0.177131540347999       0.612968046879143      -0.212124736439347     
  0.349589858656876      -1.391816714602692E-002  0.421766246310521     
 -0.230914241572543      -0.530138521234131       0.430968496761163     
  0.316836807561546       -1.10874602388483       0.477288593549069     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.80027045685960       -17.1084432740959       -6.87764427171042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.982285437301861        13.1873805735649       -19.8919779637845     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.122376042350353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84642689802485       4.024657002363739E-002  4.907964867951648E-002
  3.846452471700453E-012   7.85497150144337       4.382654578366818E-002
 -2.648713306428004E-012  2.468338510857029E-012   7.79160074558926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65518496426488        2.68037175841607        7.38085550707830     
   1.67357573431217        2.72794249913275        3.61344811458332     
   5.74648552951453        6.56933873859866        7.25481771408273     
   1.70832574801495        6.63890288390091        3.28878027225686     
   1.94023796431296        6.70494818286492        7.25550588473433     
   5.71377979688307        6.66787125226637        3.45361261542317     
   1.78261797143541        2.72666360651750        7.53806176457579     
   5.52756285151364        2.80237344925604        3.43261508507308     
   3.72717451536345       0.731107225462644        5.31078478399102     
   7.68329326113815       0.785057250281929        1.53495444196444     
   7.60675314208044       0.805485638609966        5.44244754382859     
   3.78154868737574       0.749939972820718        1.50990873385284     
   3.73569321715489        4.66504952758517        5.45314454893628     
   7.62088879876179        4.67397592834598        1.55481914688010     
   7.58691088659810        4.72424990167259        5.45847248536855     
   3.74272855790622        4.71850395834180        1.57563159634757     
   3.99567065051636       0.573804108486876        7.34426952204577     
  1.502022989759729E-002  0.466020431762725        3.45651887954154     
   7.41406202819269        1.08397272250349        7.34667373460073     
   3.53521877786531        1.01272572795021        3.41765386124154     
   5.67596817091222       0.500670610478736        5.22854021794748     
   1.78901193124894       0.580722628285347        1.20313885593312     
   1.84755481577418       0.946515062611698        5.54953678519464     
   5.78191543096611       0.873121513371750        1.89351876716727     
   7.37090018581447        4.35561407711813        7.34676117559958     
   3.53594177504018        4.48132173586885        3.54604280344700     
   3.96209689722165        4.92471192070858        7.38256429604443     
  9.971687108822982E-002   4.90558680293393        3.46596369911223     
   1.78798182416306        4.28536394107537        5.63148588896993     
   5.69564908135085        4.57910995957256        1.73282514102266     
   5.62065187679461        4.94780975435022        5.22216372966231     
   1.73888739638311        4.88760523817946        1.17886230667219     
   7.30066315499470        2.83606828765921        5.02667944270063     
   3.71975622011222        2.76113514612747        1.20325399152217     
  7.070155426494630E-002   6.67796200397904        5.67255447389659     
   3.83603839061455        6.69651104476975        1.82963910131597     
   3.45356948237255        6.68912429583575        5.19894824513410     
   7.42296395636682        6.67663160877850        1.42385278209854     
  0.110051138553614        2.71656135781723        1.69394792312872     
   4.04128967417516        2.67967112262602        5.61384716642012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.687155723532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473022119248866       8.528853556665443E-002  0.170850779622148     
 -6.018180967225501E-002  1.457975723699484E-002  0.103694064651801     
  0.289324761477322       0.562545227263716       0.420582673797105     
  0.681663810193888       6.121603249240926E-002  0.295156946164085     
 -0.125096885389995      -0.201344464490461       0.134549648589038     
  0.348496569852850       9.308340940496310E-002 -0.255509446154245     
 -0.211406414248598      -0.102006784399546      -0.658388275020273     
 -2.845346643959003E-002 -0.370558355775361       0.278992498971001     
  0.659686023473475       0.915864285021493        1.45866824806565     
 -0.171053822781361      -2.826818211742597E-003 -6.212685986359279E-002
  0.752506891866758       0.309856079543810      -0.801321832849837     
 -0.117362580472423       0.563768462276399      -0.531536218485650     
  -1.08350087627456      -0.105382709591021       6.295679645416788E-002
  0.928279477371114       0.837569213443168      -0.433615499096170     
   1.11412420568416      -0.182511726301005      -0.416271351062411     
 -0.561821782905109       1.110600917056274E-003 -0.898545761864083     
  0.115302287877722      -0.418325966121252      -0.308716513169288     
  0.106043729281249       0.385156109151012      -0.306399885515009     
  0.436585857236521      -0.382946513518452       0.739760695303458     
 -0.162997802134925       0.279483288581905       9.515866586249283E-003
  0.444186319819842      -0.172733871982614      -0.113598487911624     
  0.408531013332687       1.901920974202091E-002  0.232546575016270     
  -1.75693570869722       0.543775626361157       0.378749721835162     
  -1.13123112408242       0.407455133855545      -0.489719081420796     
  0.232896680413552       0.560656684539653       0.784294071555772     
 -0.285328617656900      -0.213319593001238       -1.10659951669643     
 -9.887609338637993E-002  0.124769298228780       0.367472121426475     
 -0.517572925253847      -0.161847644574253      -0.297539444608962     
 -0.754486319092765       0.566957672934144       1.344981878344701E-002
 -0.210952445272887      -6.353187390599725E-002  0.294543541910928     
   1.25997873334853       0.297345147285744      -9.710153083614549E-002
  0.345297107729307      -0.138266499016023       0.518459374775235     
  0.540413667687507       -1.16495435709579       0.660919026939391     
 -7.084842269800770E-002 -0.310325950789787       0.660140361608116     
 -0.339025074877137      -0.583185425967789       0.110436271580305     
  8.209684868915071E-002 -0.704449217663705      -7.140555496770164E-002
 -1.136556016351016E-002  -1.32510069241545      -0.112707779157038     
  9.176345310745225E-002 -0.228528107768203      -0.457438520924158     
 -0.407075699416100      -0.403680982222939       0.116516516608173     
 -0.262311669567410       0.610252376490299      -0.388743626715219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.95351218007900       -6.38621716529709        10.4636904395454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28671984845256       -3.25059796616622       -5.56499292151275     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.122376042350353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84470881361626       4.357111601744232E-002  5.474753587569531E-002
  3.858048146856142E-012   7.85927110720968       4.002553892655650E-002
 -2.709007299858248E-012  2.535674054025010E-012   7.78934963786785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65168234976487        2.68319143425548        7.37389156980395     
   1.66954288888072        2.73654997843758        3.60379050139863     
   5.74897074801881        6.57153285029013        7.25830171895794     
   1.70437502846203        6.64458455575074        3.27954952119213     
   1.93078036265083        6.71017071632363        7.25202204791459     
   5.72677024069381        6.66488953097523        3.44709564069499     
   1.78297499231428        2.71509780149575        7.53240828316276     
   5.51285359451406        2.81649511854004        3.43254544783047     
   3.72372050169079       0.729974592372117        5.32494180036790     
   7.67318140560937       0.786117704391165        1.53239365250123     
   7.60524087614229       0.811889636308685        5.44049203845969     
   3.78904910204886       0.749930837067681        1.51047597016335     
   3.73348052315853        4.66824761605558        5.46140314304588     
   7.62613640417056        4.68142863051967        1.56840507655304     
   7.59771257569956        4.72729132258104        5.46862843562922     
   3.75084842994861        4.72563176978757        1.57125815521054     
   3.98637451460236       0.563141592858283        7.31111924449938     
  3.721018431806429E-002  0.491462701619159        3.44178859901663     
   7.43679820083507        1.07261896987470        7.35267040212163     
   3.54332293719957       0.997355762341171        3.43365344133873     
   5.65608012132965       0.496369065974591        5.23742425841613     
   1.79073284865155       0.602535493037745        1.18820002450101     
   1.82693242002077       0.953620963868297        5.55200385203060     
   5.76994443015747       0.859130323416080        1.86458522549764     
   7.36611562987115        4.32038323547131        7.34720861870956     
   3.55406976980561        4.45377048298567        3.54496750602205     
   3.95116185935626        4.93379624095861        7.39747201585123     
  7.970830905188893E-002   4.89495902749985        3.46008627946381     
   1.77423791875894        4.25479703446088        5.63797486228274     
   5.68236502747033        4.59597875983139        1.76228991704013     
   5.60303386828713        4.97632091730379        5.20721243971837     
   1.74659990051712        4.89746261698452        1.15150973158949     
   7.28284997357986        2.84556962196721        5.03373013093786     
   3.70714394093344        2.76256052218950        1.18456059725577     
  5.443211597315573E-002   6.69134706163156        5.66320281990880     
   3.83854369865941        6.72276264846402        1.78849742301785     
   3.44726032336614        6.71184748142823        5.19903626034724     
   7.44634244501742        6.67711219554355        1.43180750079498     
  7.779577847979421E-002   2.73279746459616        1.69383221951883     
   4.01700843516371        2.70871797588666        5.61006612418313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.651725275708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453209917339258      -8.232796902767989E-002  0.134616652903015     
 -4.080168973923465E-002 -0.110898825448004       0.106208244209123     
  0.263954984238154       0.555727335515379       0.391529641168581     
  0.690017955145862       4.315535405669123E-002  0.265450337153520     
 -0.130094961108564      -0.129167610939487       0.131918822999231     
  0.243666469565889       0.189803499984291      -0.238310447003044     
 -0.305484161585647      -7.639413267969532E-002 -0.631940536788776     
  6.437148060306901E-002 -0.515479121727596       0.288499049825613     
  0.342488337769843        1.19622195493592        1.25237403432476     
  7.812295866387535E-002  0.183241926903069      -6.178835370373566E-002
  0.625856778577787       0.384525265549572      -0.709910818068595     
 -0.342372240025008       0.882956235502444      -0.679747592389842     
  -1.25070097179847       1.316530245443620E-002 -1.966962694689313E-002
  0.676534666669210       0.743350481967294      -0.745105428370131     
  0.760139051387943      -0.220905296017683      -0.504840423290865     
 -0.856775601144322       1.810450486198015E-002 -0.845763086066839     
  0.120291592203997      -0.330916168170759       0.274600282945768     
 -3.186555159111638E-002  0.308148457254138      -0.143908119582591     
  0.199885606995915      -0.276076539169283       0.556019950658377     
 -0.200184357906236       0.357425606875227      -0.405986142390465     
  0.795542331767715      -9.658714579912234E-002 -0.180140972108161     
  0.366453478152333      -4.201243707081419E-002  0.351061550933573     
  -1.47300105601954       0.523329947478018       0.293267912004611     
 -0.979912501426217       0.472468135339940      -0.348959258537542     
  0.271862350279707       0.842171223159768       0.851947165750768     
 -0.451798605235554      -2.076953399484923E-003 -0.993797998115390     
  2.646481798836054E-002  0.145713605544183       1.810478809446753E-002
 -0.271749458948634       2.734250614190859E-002 -0.151553360022949     
 -0.635569821248913       0.818482952033162      -0.123622408402686     
  0.233466816421388      -1.937155569962274E-002  0.142496713739394     
   1.53943678401733       0.197227002551952       8.609576738957724E-002
  0.180206383106976      -0.240322481943934       0.721303848652612     
  0.522290769466076       -1.21470113490057       0.657962635678649     
  8.523417134211529E-002 -0.206791227247144       0.809823069102305     
 -0.252151500921724      -0.779881521436705       9.176265923092444E-002
  8.450410872673300E-002  -1.27315983544390       0.155835907593094     
 -0.108234438797977       -1.66548389788468      -0.170832598971920     
  3.219663407492766E-002 -0.107511702322761      -0.482749836381288     
 -0.303367858090321      -0.727202005491519       0.133861198359152     
 -0.113656797374190       0.209382023888803      -0.276233254713078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.920980301186173       -4.38243349767282        10.8857419125679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53254165007870       -6.36216446219750       -5.07279537060305     
**************************************************
     Configuration num.     91
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.122376042350353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83510499701696      -7.734550308217718E-003  0.111979785790726     
  3.719781175996766E-012   7.87670995678046      -6.079542027822695E-002
 -2.688463720836144E-012  2.737357265538014E-012   7.82426471580302     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64991857500888        2.70266059455175        7.17799154089576     
   1.68845439210887        2.66748815453233        3.32731523420744     
   5.86915783394107        6.63147401473774        7.23193928913598     
   1.89197747822469        6.59517802002594        3.05023881646167     
   1.93243020988696        6.51399513059799        7.04496935932311     
   5.85449615341027        6.61965113912311        3.09583296989347     
   1.79375656715577        2.68826294708551        7.16745264937907     
   5.46039652982766        2.62801013031249        3.22118330391529     
   3.75975201992435       0.656567740169081        5.16949267148882     
   7.65585407970300       0.734366812081589        1.30671214461667     
   7.68655702544952       0.714073386416278        5.25827538714468     
   3.77256277000279       0.689664281836037        1.23499837609292     
   3.80690711216833        4.63810288940091        5.12322230749991     
   7.66111627006248        4.58466829384452        1.28858286895505     
   7.68745563349878        4.65785232574591        5.21429836241970     
   3.78084422515382        4.62234975051942        1.24876300938471     
   3.94575894332910       0.441043346497895        7.10690694844199     
  5.878289101220584E-002  0.510064572686038        3.20663294062760     
   7.33504833178976       0.941478742348269        7.16276108987839     
   3.40980873054591       0.891007497022270        3.16118388342271     
   5.68623331221107       0.586978435854167        4.81471474550452     
   1.78198680174770       0.663082977779230       0.832383095368133     
   1.82888964585186       0.800726254116864        5.38994771271255     
   5.70177336434636       0.742825001122492        1.46589409072600     
   7.43113534750643        4.37376902977665        7.16756178308427     
   3.52900700724911        4.42536729796589        3.17968902147800     
   4.14246945605134        4.86844849040945        7.13046141097418     
  0.164691417743756        4.92683395783287        3.13123501480853     
   1.90762061910369        4.47491673610068        5.41373491628972     
   5.67640956616114        4.50398042733636        1.55999502671596     
   5.69958448680614        4.83969158212095        4.84117603764854     
   1.82912189124736        4.70774257580558       0.850448412431203     
   7.48103294861611        2.70334692644633        5.02381671163924     
   3.63776704886920        2.66261555493009       0.942486312494134     
   7.83379720718904        6.68135979859455        5.40208520806316     
   4.13116625916245        6.63260190065319        1.37080454100699     
   3.53510350871785        6.63931519795630        4.96639292894075     
   7.74876306790060        6.60480076070240        1.04453120535687     
   7.79163281688977        2.64829273020253        1.65913982644256     
   3.85735516391990        2.69182021111672        5.42195639157408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.776276499393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.276496703068505      -6.938011128848383E-002 -0.177794151867717     
 -8.948950799179754E-002  4.893287381046185E-002 -1.863766615294529E-002
 -0.172816721804784       2.356714836718714E-003 -0.553519436872587     
 -3.895047303855374E-002  0.369030006417790      -1.188103885245407E-002
 -6.862350024273697E-002  0.524130628751162      -0.341741424639519     
  0.356637501240581      -4.531152938283956E-002  0.430572596542576     
 -0.258848356211256      -0.249666062248714      -0.352932585275026     
  0.687135118758134      -3.897938787177008E-002  0.356782338710121     
 -6.193501360881166E-002  0.820465540787851      -1.627961189261116E-002
   1.01127121133817      -0.453040455783163       0.256268343718130     
 -0.230426687630836       0.289034476171475      -0.564172817916148     
 -0.974896997967719       0.210812619986077      -0.468971839678211     
 -7.267700746896878E-002  0.617291878783479       0.839186483108769     
  0.652744113914590       0.575243491426774       0.383077513396193     
  8.911542237467353E-003  0.271853529747881      -0.326496264209798     
 -0.301138154701479       0.326597489839089      -0.833189525419527     
  0.573093142278519      -1.406456062340700E-002 -0.133823028982416     
  0.330112443553774      -0.179757200644085      -0.861404412265383     
  0.156959496432382      -2.695398418051245E-002  0.553058588185142     
  0.300371906057634       7.131016047256471E-002  0.408162898585280     
  0.367124877009018       5.142069606444907E-002  0.399597394661348     
  0.174413846601372      -0.325266500649949       0.525922188720876     
 -0.905436045466700       0.512725745586522       0.102688107409409     
  0.284031576662779       0.499491638652326       0.345077451470872     
  2.407820422630020E-002  0.239420429603486      -6.841746715700227E-002
 -0.404032624739424      -0.115887773425202       0.184628819368863     
 -0.262846644950992      -9.583564965675101E-002 -0.583327307425877     
 -0.259678385962284      -0.383522046153251       0.151457847878020     
  -1.70856389219132       8.644148315968657E-002 -0.125788907807344     
   1.21800308768345      -0.176631090306349       3.598239481456789E-002
   1.15550370661365      -0.142104977450981       0.117020903594716     
 -0.197322766487802       5.489603280430860E-002  0.550784756253072     
  4.905352222623459E-002 -0.109710526556190      -0.249950185466310     
  0.368778141211709       4.038424948176134E-002  0.454257135104064     
 -4.683825200583209E-002  -1.12647105751356       0.382386033147502     
  -1.14444892014609      -0.704289844013638       0.253633125255377     
  0.161806503876357       -1.02894540890653      -0.447551403536469     
 -0.494352717358473      -0.172330833488046       7.978285859887110E-002
 -0.293530414191640       0.364534845180563      -0.354657033533157     
  0.380312071397205      -0.517812625909183      -0.312740507299531     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0374416277529       -9.66369628772317       -13.6124887511197     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.77932104572251        3.11665728694821       -9.37627201200609     
**************************************************
     Configuration num.     92
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.122376042350353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82891197320111      -6.175566905775455E-003  0.109604055685131     
  3.723192850077785E-012   7.88130987662369      -6.217118955335558E-002
 -2.678011132943655E-012  2.737729755629291E-012   7.82229999091817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65223795130121        2.70690332044559        7.17169406488541     
   1.69473090734031        2.66166985913560        3.31713203275282     
   5.87629635444344        6.64669187957208        7.21093295634705     
   1.88909628089103        6.59420870943073        3.05493767329951     
   1.93750157094039        6.52850473665804        7.02511912000390     
   5.84081720249401        6.63065195514369        3.08411189273773     
   1.79976855378000        2.68521252444775        7.17416023694184     
   5.46091096920655        2.62253210464015        3.20963470587718     
   3.75057092052124       0.651235789076687        5.15659909484359     
   7.65529524113651       0.729326974972913        1.30272355390934     
   7.68210203093669       0.713432013372115        5.25339032300517     
   3.76232340022511       0.697722803574377        1.22469758586647     
   3.80969523686779        4.64556129252575        5.12799100660991     
   7.66851964828790        4.59488165821823        1.27765588943897     
   7.68000537310072        4.65831331593977        5.21210788857070     
   3.75855946544164        4.62191949681289        1.25524708171295     
   3.93315971594619       0.460044188324213        7.08746817780019     
  7.550116645207904E-002  0.517196543862545        3.21033770524339     
   7.35152720832878       0.927672082098262        7.17406224153495     
   3.43008743204752       0.887537721300947        3.12787227348590     
   5.71763304790792       0.576444784052196        4.78776424341519     
   1.78519080678592       0.656821154742807       0.811160049680804     
   1.78375612171086       0.825374029855684        5.40497168064213     
   5.70316389563270       0.737160897527156        1.45757800220706     
   7.44575384762875        4.37697536726697        7.13546129907001     
   3.53064334691774        4.42997399434477        3.18804233530894     
   4.13428274940878        4.84532034963724        7.12648277566742     
  0.166685740422222        4.89062184693670        3.14084138337608     
   1.89147713114567        4.47408643306224        5.42536546451933     
   5.66184804843156        4.50124476860280        1.55348182316361     
   5.70419949897097        4.84774046032772        4.85054928757318     
   1.82936031328853        4.69913409729216       0.853991442012869     
   7.49668485140501        2.68194221059859        5.00168197896111     
   3.64360272838880        2.65802095395934       0.933002663386949     
   7.80171444264876        6.64039149673995        5.40608784761995     
   4.12672334041080        6.65947892972410        1.36582822887052     
   3.48823190078826        6.63163871265326        4.96024360845192     
   7.72857359535079        6.59569255203532        1.03419897663789     
   7.80629921673707        2.64139568750572        1.66277422984164     
   3.85062139479573        2.69810313409546        5.42261485493542     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.811563259260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.249173217026675      -8.300848195230046E-002 -0.153848872198751     
 -8.172692139080431E-002  8.832261848398336E-002  0.102095173876926     
 -0.352895426885977      -0.102424728412527      -0.481210253059515     
 -0.132389892126727       0.297442391215243      -8.126604519092008E-002
 -0.130500479293719       0.389971935421018      -0.232365749997585     
  0.398548488898218      -0.172029873778548       0.388779929857181     
 -0.285213201750376      -0.191976549353050      -0.480940833176772     
  0.722484621456212       1.677957318421438E-002  0.371058036341484     
 -1.678902453513614E-002  0.972638503785731      -0.116648432762521     
   1.03875050011273      -0.406510225341095       0.359003523926314     
 -0.390845171244570      -6.384100465571130E-002 -0.484172738701837     
 -0.694406024903653       6.129793585100334E-002 -0.704639218565318     
 -0.422677676783591       0.382663716414616       0.800158510192079     
  0.311683566250254       0.232367560172844       0.443569206295594     
  0.111466310048783      -7.911931830361124E-002 -0.515752208906770     
  0.204630140327323       0.430690349127554      -0.961875145462152     
  0.653736936746766      -0.113943148486038      -7.446831739066714E-002
  0.384353034780677      -0.329561343457312      -0.914973796644227     
 -1.482691649343069E-002  6.419926637529130E-002  0.239547619132485     
  0.106311781328821       9.778032654065327E-002  0.889191017866919     
 -0.444362361774244       6.962906807033786E-002  0.598652884666253     
  0.127100619061294      -0.362022697065777       0.655519249410486     
  9.034212877808273E-002  0.308304137674247      -3.921844176195473E-002
  0.206324119464140       0.553371361197821       0.318548249427248     
 -9.272000144136423E-002  0.143902723761014       0.468998132635349     
 -0.415666573005805      -0.111579862684699       0.111209683462021     
 -0.192250136408886       0.111704796556526      -0.467169047699436     
 -0.158479476690166      -0.176087764268581      -0.125492790842683     
  -1.36852342800625       9.347950322088827E-002 -0.213488849129252     
   1.34275747337708      -0.135562804697904      -7.427536777322157E-003
  0.978346021348569      -0.143528457358989       7.198716342830312E-002
 -0.331497362508718       0.206040667624060       0.492588144273707     
 -8.845465961510404E-002  9.825652365430168E-002 -0.137667307974084     
  0.328149244181500       0.245645070094134       0.532340752152378     
  9.647907192964082E-002 -0.320741153156796       0.321048831531705     
  -1.22960852960487       -1.11228151060876       0.173120896758774     
  0.343592591228402      -0.752378280215512      -0.371454230492657     
 -0.392422592756572       1.961211938386477E-003  0.148618295782848     
 -0.384475909229659       0.433537619912364      -0.514609037340062     
  0.428135708711981      -0.635138340602217      -0.406359522078472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8104023731274       -12.6128861532296       -9.16130855247013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.06657974257143        3.43413993263769       -7.04259682157383     
**************************************************
     Configuration num.     93
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.117828433898559E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83824798484874       9.241395055482303E-002 -1.288531016437217E-003
  3.724174921242172E-012   7.80063765138158       0.104068799703091     
 -2.787586133575325E-012  2.784173673682620E-012   7.84641832500624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76980617392253        2.61535883453143        7.06603112515497     
   1.89926435209144        2.65807404910211        3.02352215958768     
   5.75677236006791        6.48331024117740        7.05431387518372     
   1.87045320330698        6.52734980942224        2.97236012331906     
   1.82003068454354        6.45622228705836        6.90395506282127     
   5.82465095653195        6.63316469809156        3.00887204791969     
   1.81354908434767        2.59307097835421        6.99145761001194     
   5.81505055685337        2.66163565204730        3.14431013386652     
   3.76695629591258       0.626416135714694        4.91868277470795     
   7.73349562616719       0.755432142567754        1.08406809133280     
   7.69912127857852       0.691591765718280        4.99121146375324     
   3.80969449748235       0.671951872951989        1.03542144191763     
   3.81905478103500        4.56456930097805        5.04399979205752     
   7.68985466714173        4.61577115097618        1.17484204003679     
   7.72333258790952        4.62799039181518        5.02956263610764     
   3.78473299561014        4.55147377431318        1.18295782545402     
   4.04485466401561       0.536282122756294        6.88518480171598     
  0.171638114501155       0.630781414587983        3.06024693862744     
   7.40507934577813       0.593587237893269        6.97995159671997     
   3.53333891716416       0.578783834739218        2.97209120777235     
   5.73178880709706       0.498282182901213        4.63183363548004     
   1.86188234552339       0.443162657653662       0.747134406596489     
   1.84572368909824       0.896741038344864        5.24371649968253     
   5.77646984420511        1.01950738860812        1.35606491422027     
   7.63965269921366        4.59195081798968        7.02045178578251     
   3.58899580229162        4.60527771648197        3.11269687376467     
   3.90373110959785        4.52563040521017        7.01929266517613     
  5.019081264094086E-002   4.45608971230556        3.08894041100230     
   1.87796029240921        4.19560029212259        5.16407994134100     
   5.74030030175114        4.35096246735591        1.27600664434147     
   5.80050265207239        4.84127970924922        4.80070598678667     
   1.81098121768414        4.79077984460162        1.05004245254425     
   7.43974494872785        2.59121600482653        5.24750505518885     
   3.51575870693911        2.65354162156582        1.10750951331241     
  0.145020252399768        6.43791235692977        4.92472123431176     
   4.33397026914630        6.49371601969082        1.10843383985337     
   3.46620023154981        6.50989788248905        5.07689730211475     
   7.48435427117878        6.56761625697046        1.12966961354942     
  0.219079443829923        2.56013751281519       0.978826491049480     
   4.08423842771367        2.60800929956184        4.97149171475318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.887272782198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213535476721935       2.281570711443317E-002  2.937765249397118E-003
 -0.180287660173899      -0.276375898991644       0.407955465322551     
  0.221622412534380      -9.540141607594817E-002 -0.607454947450064     
 -0.255054987976602      -0.199600191996557       0.154658776513233     
 -0.158680383106401      -7.980488429541842E-003  0.376979394676878     
  2.890791470633732E-002 -0.387916644505604       0.156463251975049     
  0.234241784811096       0.116377893185170       6.692336402102100E-002
  4.077567680187110E-004  0.141499606781636       0.382726743765218     
  0.494460499015080       0.656542023883778       0.888939714499378     
 -1.378383069078504E-002 -0.983809164552783      -0.402269885701744     
  0.207671935697582      -6.244101967627446E-002  0.482108807288273     
  0.418558214954855      -0.259612285838362      -0.417024594372304     
 -4.391838303387693E-002 -0.134780297461117       0.118739120422114     
  0.407143388103151      -7.624539612273254E-002  -1.18813484561710     
  0.326589071006640       -1.13094825274885       0.593949831798935     
  0.558641998125375       0.830455658735201       -1.09767533147391     
  0.179096572838552       0.508636560605453       0.366812904179123     
  5.404094909917334E-002  0.495802267600288      -0.550904701666687     
  6.653762379405939E-002 -1.918688822557138E-002 -0.387680243094314     
 -0.161386421611632       0.206410530675299       8.662130428655213E-003
  0.292566009218625      -0.171381563971410       0.303802625655674     
 -1.615000871138390E-002 -0.475942288393140       0.101870914471248     
 -0.541134693364684      -0.225317604077621      -0.203844856457790     
 -6.933337854768862E-002 -2.963592873194733E-002 -0.220672791353337     
 -0.323842498424547       0.384525815313799      -0.195699476209406     
  6.514274909537900E-002  5.498306711434590E-003 -0.216175687064154     
  0.235341468672743       8.809924544292611E-002  0.100801693628326     
  8.157357701201606E-002 -0.330840112927476       0.256738257418977     
 -0.411838845008458       0.375426473131176      -0.134198698611672     
  0.219041594348042      -0.507502001689084       4.788036858221286E-002
 -0.665285769117039       0.108371631584995       0.317146293650430     
  0.371865389354355       0.419003887014055      -0.157632101531847     
  6.397853209953275E-002  0.980792938959093      -0.716563482364824     
 -3.807361230235178E-002  -1.08423580725123      -5.341422046075252E-002
  0.231716701473906       0.426844328197500       0.260602456794551     
  -1.50591871162537       0.572255844257699       0.395352862347205     
  0.151509733035271      -0.364591247016962      -0.230470164899694     
  1.166719180435233E-002  0.120327077615339       0.405578237529703     
 -0.379399683233820       0.541162317925697       0.604898928357192     
  5.344803366997032E-002 -0.174154528699913      -1.478989528714869E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0230313110709        5.94363685924394        6.05997019327249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.60457608005243       -6.45608982730223       -6.39750815165133     
**************************************************
     Configuration num.     94
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.117828433898559E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76699987184791       7.395715127629301E-003 -4.318763305175782E-002
  3.688255783009109E-012   7.89938029627600      -6.850298121529221E-002
 -2.953650220028306E-012  2.662211455859488E-012   7.84098560522979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68733584181831        2.55768519551565        6.62410173201344     
   1.83503718926132        2.39613841154903        2.57075748312140     
   5.82649135051643        6.47368170991967        6.76595765584554     
   1.91662396803974        6.38025134273406        2.78022692567232     
   1.95287800495580        6.22465753108539        6.58990562653020     
   5.79574536437344        6.61646516854169        2.80064317934846     
   1.84727069915362        2.36927568583418        6.58704455963605     
   5.80139869088189        2.66604282836155        2.85722096237834     
   3.86940107965527       0.542495626966313        4.75251609377099     
   7.71135453700259       0.506364558180764       0.777976537171316     
   7.73557328481329       0.533740818917943        4.64674847058128     
   3.84666945984367       0.514785042532690       0.779537286296683     
   3.86191958143505        4.48200850926082        4.69868810433988     
   7.75405329326974        4.47882837828763       0.797055954519343     
   7.74671921600167        4.45412256319709        4.68919249384524     
   3.91401302922989        4.50793005643245       0.877397600000345     
   3.67851402152925       0.566588051227800        6.65529964836814     
   7.47947983158928       0.812529461584988        2.66584236265779     
  0.286658496329195       0.230933817895056        6.72569495122368     
   4.14135307560289       0.713384405226933        2.73087199554893     
   5.83103440518982       0.353208497570554        4.99396341868785     
   1.94194595777646       0.313405186869198        1.16555185513989     
   1.86728107637390       0.760836121539731        4.35339578119744     
   5.79098175566276       0.592192174176596       0.426699342280161     
   7.53903116624331        4.61162776362507        6.66701358157723     
   3.58391339646740        4.28856166826997        2.78519420305055     
   4.18581593991247        4.69080026576273        6.69851533967227     
  0.251895192586644        4.31887603134962        2.76333450830341     
   1.90160440419787        4.29118505403079        5.04767961953091     
   5.83435613055422        4.41209660546702        1.15318554189212     
   5.82165301820349        4.67568163611525        4.42753200915170     
   1.94155362937899        4.76289048920111       0.717613487211164     
   7.55362774236060        2.46461536885628        4.90216825186199     
   3.61222889802378        2.51775321726484       0.609107696981889     
  0.149006488914618        6.40498049695920        4.56510012245902     
   4.13590094091348        6.46631867922276        1.20971101639867     
   3.79481294257529        6.38109883567253        4.55826003855513     
   7.58507771269696        6.46252694981837       0.953160888478572     
  0.130813777495648        2.52308944440842       0.612063702426484     
   4.02488705691101        2.53404345384414        4.85623747267518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.361635249599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404680584600574      -4.055048962017564E-002  0.639261140012594     
  0.630785319919981       0.343712541536399       0.145909788500997     
  0.338156804096706       0.100259261415468      -0.449056649376648     
  0.165417755005830      -1.327719079938153E-002 -0.338157689888549     
 -0.148109975257670       0.723493550155692       0.204811680393798     
  0.624053527970511      -0.154089781646818       0.435576250226039     
  5.604140415631050E-002 -2.095210656190734E-002  0.194046084620182     
 -0.240231126878582      -0.485417927768240      -5.275941768555404E-002
 -0.405382905433139      -0.198971154723835       -1.24671768475577     
  0.681691443273237       0.136473942513091      -0.631664016704170     
  3.442737004360101E-002 -0.684134733498301       0.790559191995868     
  0.271331918940341       0.180602808911986       0.843650189506864     
  0.124970408777448      -0.478371138386555       0.371037829431067     
  6.645648284229348E-002  0.426064488489703      -0.307491235653225     
 -0.210537187996002       0.113216708523568      -8.387378625166658E-002
 -0.730345300106721      -0.196371546597608      -0.518385292916197     
 -0.525475591511014      -0.865818158501389       0.466213749581325     
 -0.330021512294339      -4.742919555574978E-002   1.09949089481706     
  0.242752410900014       0.239701667017262      -0.621277886045954     
  0.138128785927482       0.256200276856514       0.444822223967545     
 -0.408406857507112      -0.131047800822546       3.776684543453154E-002
 -0.576678419750798       4.790431930252453E-002 -0.463850835777266     
   1.00100927008383      -0.402781679441813       0.521674808230175     
  0.162267490345129       0.542600345475664       7.596444639844926E-002
 -0.139131225421744       0.130238618488148      -8.428404233972545E-002
 -0.104102358287500      -0.279835868329488       4.419084504337082E-002
 -0.311388532625463      -6.226347990997057E-002  0.372920021366582     
  6.831805102678358E-002 -0.303229379938198       0.779181236093851     
  0.672494806364726       4.042925218150796E-002 -0.145020657406489     
 -6.515940612125924E-002 -0.415786189317692      -0.410672958724223     
 -0.300342531515858      -0.227324075077589      -2.372332237501003E-002
  0.192448927437936      -0.207272142320511      -0.498708937391011     
 -0.251921949638561       0.475349452798424      -1.231684169066005E-002
  0.119747053777082       0.252473415898329      -6.947733793551245E-002
  0.248990535562690       0.558622694691176      -0.187129576661087     
 -0.865297459631979      -0.131966885464614       -1.36408162517009     
 -0.576807061477037        1.81032549772001       9.258822899984737E-002
 -0.167205689744490      -2.178088978766198E-003  0.144077128657431     
  3.658415946524800E-002 -0.545286043640903      -0.113869482973562     
  7.342299636007472E-002 -0.489447432890399      -9.134823268085909E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.25715574520079       -16.0536737706135       -12.4816811448114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.39200366409731        4.37993469224348        6.54642654503581     
**************************************************
     Configuration num.     95
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.117828433898559E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76573622082287       1.134309811341234E-002 -3.406212104588565E-002
  3.685775671135802E-012   7.90114338318875      -5.939515229505731E-002
 -2.954258843325149E-012  2.661235923986332E-012   7.84484621047180     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68257448497568        2.55492085376312        6.64029107687531     
   1.84495742448361        2.41034833666199        2.57206968146089     
   5.83326653829610        6.46683129501823        6.77145453799912     
   1.92383915593369        6.38762712751827        2.78135517520466     
   1.95155855415507        6.22235415131191        6.61385816973678     
   5.79219881765081        6.61447793273663        2.82464673262333     
   1.85143924479861        2.36617326427707        6.58414309005805     
   5.78997919487729        2.67424097187639        2.85946993251469     
   3.87765936958339       0.546319599381560        4.75296419162940     
   7.71374861774531       0.508045917940794       0.785171942889115     
   7.73187212545636       0.526052397677628        4.67147300337165     
   3.84905576672322       0.512701522392707       0.786735951765807     
   3.86436114539024        4.48527075775612        4.70599817457664     
   7.74735657293483        4.48203043726211       0.795478694124389     
   7.75256650943088        4.45797377374876        4.69195638760611     
   3.90822766805575        4.51238355171972       0.890597396146546     
   3.67197430576481       0.559727772344041        6.65620561584173     
   7.48337026914608       0.817229027790031        2.68380946118759     
  0.299772513492499       0.215276680286382        6.68431540449077     
   4.12959387075946       0.729850038617528        2.71510326407248     
   5.81363267766449       0.370747090295945        5.01208002343651     
   1.94769136668656       0.316919126799550        1.16855903373466     
   1.88313531438106       0.744820312654022        4.36325369900341     
   5.80831615645435       0.590457063117267       0.439587555090719     
   7.54356196789410        4.58861251991891        6.66865303120166     
   3.60885618244953        4.28268442005686        2.81395616028802     
   4.20166402861823        4.67350816952147        6.71390531446179     
  0.227429426827237        4.33039427345282        2.75120970688538     
   1.90986193910625        4.26654924489786        5.09471833690887     
   5.82059200679717        4.44429986265234        1.14271907521896     
   5.81091221734675        4.68733680196896        4.42217587332248     
   1.94235463345585        4.77473151522760       0.719359775717020     
   7.54858030708575        2.45530581683850        4.91265897072801     
   3.59925664540134        2.53593004091797       0.598159874581132     
  0.127554579255585        6.42036885276092        4.57965976953153     
   4.13379770592076        6.46545915503197        1.22073045261327     
   3.80265651447860        6.39892807290664        4.57914748281352     
   7.59934836942929        6.48563418563394       0.995761833370410     
  0.132420032816924        2.51984393763799       0.621869317278416     
   4.02919341588188        2.54391389075751        4.87034733237907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.396214148255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.443445382136310      -1.308832243861417E-002  0.622754448725249     
  0.478538693165799       0.181585255967530       0.190326052823731     
  0.307680263828935       0.111973955876392      -0.378887457743225     
  5.394752231503448E-002  2.895129749915061E-002 -0.269726497205451     
 -8.742875522663836E-002  0.729199552049019       8.927292442828419E-002
  0.665202680447585      -9.871233738470313E-002  0.307248483527112     
 -3.816724808143775E-003 -0.124407597218858       0.297569090861413     
 -7.835504330854567E-002 -0.450949883380306      -8.132608126925066E-002
 -0.644070536656524      -0.120635867667356       -1.12949482165998     
  0.802984602054312       0.315483934684895      -0.629081299973903     
  0.172488352177601      -0.470525204127001       0.436162203604165     
  0.315271334277178       0.349051134493819       0.537889307568750     
  9.682785065868940E-002 -0.349989290350546       0.774316198118280     
  0.131397478081386       0.482275384215358      -0.244199496296989     
 -0.369308065078281       6.862810877824203E-002  3.402011916951886E-002
 -0.757001161080129      -0.231905733167562      -0.644267268319057     
 -0.437233531822265      -0.862702483892191       0.651829060473694     
 -0.325985663153859      -5.768183343610934E-002  0.841175308140218     
  0.133531829906793       0.285191116054465       0.168691993953583     
  0.214770588953545       0.232873033622577       0.633100853880020     
 -1.094921862914950E-002 -0.135419999098761      -6.110719702147609E-002
 -0.656780492369128       5.153764575709092E-002 -0.490382853476695     
  0.673301443514724      -0.339136740880401       0.410653233086106     
 -8.308929799449791E-002  0.505352907536326      -4.756964729523268E-002
 -0.163997128097313       0.237101637259206       1.593744747492693E-002
 -0.262738246651422      -0.225783329265331      -0.412109483055178     
 -0.351986266114530       5.868336815059096E-002  0.341176204414734     
  0.195227360165603      -0.312629259926969       0.911040221362299     
  0.521984515447559       0.273095532223002      -0.428904982505999     
  0.193184788670094      -0.562230003267157      -0.336622521551214     
  1.809211961526746E-002 -0.241508246775181       2.233915019473092E-002
  0.115482643535787      -0.268858192968835      -0.345609272364979     
 -0.224149079903396       0.703500914771106      -4.714369628390580E-002
  0.195207218593161      -1.218519391046518E-002  1.554626999571186E-002
  0.324607464863465       9.903190285190022E-002 -0.261177899772474     
 -0.856202874453526       4.965162211580792E-002  -1.26506610321518     
 -0.635326038972327        1.48088642246184       8.452742908726443E-002
 -0.175815951041259      -0.302811293798332      -3.139777391283566E-003
  2.659056143462861E-002 -0.502935112657720      -0.172367863801717     
  4.661582395492645E-002 -0.569007839675338      -0.152128125479134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.94621402842924       -17.4380753461084       -16.3034299242128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.61907679976333        3.13175464233907        7.39121142350028     
**************************************************
     Configuration num.     96
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.117828433898559E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86865691229393      -1.517979947825388E-002  5.812804621222917E-002
  4.097731358593712E-012   7.77289059324827      -4.668680917242238E-002
 -3.029872015123359E-012  3.002952184386101E-012   7.81381251021256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98139094498344        2.46514071863748        6.74562403070745     
   1.98200075606774        2.23255501098994        2.71985776986767     
   5.86741093492957        6.33233399575031        6.83006931070054     
   1.98775054712975        6.10423242046598        2.60125811553728     
   1.94939272878911        6.13279644285044        6.39170748280373     
   5.84393067488939        6.23804615425933        2.74751167035084     
   2.02465866379577        2.38547571916540        6.57106004961212     
   5.97920605048715        2.40126015722920        2.90583650923132     
   3.97330495057851       0.358811224621177        4.72465180941706     
  7.107019919770029E-002  0.473096056909791       0.770712418417039     
  4.356460724115077E-002  0.427949418542260        4.65771213136636     
   4.00860652748677       0.437853726851531       0.748340211158091     
   4.01360169944774        4.29479201208893        4.74294639979241     
  6.199870003108069E-002   4.38231530357505       0.794412432595783     
  3.342606116035828E-002   4.33836650473616        4.65009268655043     
   3.96050968353651        4.28455379398441       0.809777345806052     
   3.97653294014109       0.103094513342032        6.66711175320924     
  6.019450321616578E-002  0.647127630854811        2.68841662899156     
  3.969551343483554E-002  7.431552971974048E-002   6.63567194647469     
   3.95456991483899       0.701446644358379        2.76711995403915     
   6.04061892206350       2.968153125978142E-002   4.66066040654069     
   2.00796858173522       0.195730450342000       0.709140748843596     
   1.97484490961376       0.732672614737808        4.74094780120287     
   5.93739635218755       0.691454525141322       0.889271668197059     
   7.85064119382761        4.63246072066576        6.69108714814820     
   3.92497909712052        3.97577478294522        2.77646463154991     
   4.03713537406714        4.66341168661197        6.65940458335207     
  0.130760575758910        4.00782041167146        2.74026014484277     
   1.99724258849639        4.11409413267004        4.78710906182263     
   5.95298584506115        4.04341880630874       0.971027354401059     
   5.96459565192587        4.56974544685037        4.75078968744188     
   2.00051501462042        4.50159796429565       0.613757803990521     
   7.59506629707717        2.40233022320374        4.88837132497207     
   3.86047014060446        2.37478648761732       0.500865744615153     
  0.488024486695632        6.28638803698041        4.31598915153133     
   4.12549736831401        6.27306700509962        1.00440040399987     
   3.78422818639413        6.22324922817019        4.32757686607655     
   7.64293487553837        6.26491842834300        1.05093547056727     
  0.218876080123513        2.39544776262499       0.526741042855445     
   4.28348505617057        2.39322559265360        4.95969681670809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.623853986272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.653805641944845E-002 -1.925100308072756E-002  0.414873598175573     
  0.333365968009674       0.477840799049761      -0.107348553723161     
  0.731904963093820      -0.396381847034422      -0.378822009802849     
  0.688886400267679       0.435825334903993      -0.724621867830265     
  0.307278557733828       0.759108512188005       0.592594039078110     
  0.260849797062025      -2.569309708716208E-002  0.225555704020655     
 -6.699293694861397E-002 -0.100474389604105       0.303170363801168     
 -0.344425734885516      -0.375840683914360      -0.320923112840514     
  0.416975874087344        1.03468295883226      -0.434745828453088     
 -0.509844564653632      -0.829935189065817      -0.441946539802938     
  0.372750714759362      -0.226987928548513       0.223468535682033     
 -0.987394382662431       3.890343571625687E-002   1.33972145202705     
 -0.353875461662440       0.391885924733236      -0.855781787107305     
 -0.412260073748126       -1.06203150851184      -0.586074316699251     
  0.124551168591804       0.543618078729998       0.503260651347536     
  0.273773187043946       0.479742426366402      -0.172771651015818     
  9.611499933744365E-004  0.196999010196534      -0.546090422350936     
  4.609287785171051E-002  0.277464169479779       0.647895055451317     
 -0.150787303678665       0.525660931440693      -0.379744429773955     
  0.106177835155252      -8.162086328768418E-002 -0.276807830006897     
  -1.62834752510039       0.270728057032781       0.331811015183190     
  0.148754718976459       7.228406641024583E-002  0.233355728078786     
   1.00025253727078      -1.831652558640083E-002  1.053321749477235E-002
  0.499719285323809      -0.160264239796561      -0.324594347589353     
 -0.361499496434288      -0.322338260241298      -0.236489020507268     
 -0.206318501576258       0.166428051341914      -0.193923577373990     
  2.440973397105551E-002 -0.368761659378649       0.247661590624222     
  0.133877644613226       0.272523396735517      -0.340819020524586     
  0.478373900615242      -0.469158596588488      -7.706728277204851E-002
 -0.230172208160166       0.438402162644431      -0.158479600852213     
 -0.111519355168172       0.345383034609733      -0.351593512186353     
  0.330571706591126       1.977691194543022E-002  0.176561998430065     
  0.120192647935843      -0.768658391517815       0.492642543337472     
 -0.439737409688028      -0.129312326482101      -0.364017833137054     
  -1.04107165558961      -0.290805091959223       0.731366316544333     
  0.286623880817612      -0.498528405548200       0.299110374348669     
 -0.283413822032851      -2.004943359311488E-002  0.221507074677781     
  4.734437450010817E-002  0.418344784840995       0.228620674603492     
  0.415752429798243       8.067586301276503E-002 -0.297444662641963     
 -0.112178958728319       -1.08161112723409       0.342294080509411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.80921064190870        6.51482312493792        5.86826241713737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.97376208063929        8.01275870483846       -5.86541285781338     
**************************************************
     Configuration num.     97
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.117828433898559E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86711277054075      -1.567159457695015E-002  4.869291731005660E-002
  4.105449762745337E-012   7.77654794193509      -6.068279309701940E-002
 -3.031442662014866E-012  3.007013047148149E-012   7.81779372214795     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97686328214931        2.46292692362168        6.74952077308323     
   1.98271511535409        2.22143840944108        2.71338640108357     
   5.86777390862333        6.32578001429030        6.81888937465532     
   1.98895044607256        6.10387081681570        2.57779822748399     
   1.94909025669092        6.12378782815237        6.37524889738889     
   5.83902288384397        6.23699864544006        2.73595880454019     
   2.03142104154695        2.39924982235588        6.55993240259331     
   5.97905968076311        2.39327026857182        2.89087550775826     
   3.97398611556492       0.357311912639569        4.72493196276228     
  7.075806216576712E-002  0.471971372650705       0.762481803774125     
  4.574023084707425E-002  0.423397956995553        4.65388607484719     
   4.01978227065031       0.439632477455818       0.732772922287802     
   4.01310106363210        4.29355334087227        4.74420890245241     
  5.872947017210167E-002   4.37317911662282       0.769270662493819     
  4.230661850853955E-002   4.33178810506978        4.65690374100410     
   3.96070508073449        4.28749664468948       0.804736990488026     
   3.97951135602172       0.108191937265230        6.67680741761462     
  9.358480077136286E-002  0.664028482600182        2.69807227931172     
  3.747508684145653E-002  8.040587812703709E-002   6.65969976672171     
   3.92705622217271       0.708480700010692        2.78435462368940     
   6.03676995337660       3.095566115493432E-002   4.64378260992717     
   2.00124156522173       0.212257087496972       0.707112000921057     
   1.98894174970598       0.700664924834053        4.74210767562350     
   5.94297568149511       0.691223523210716       0.891161592380396     
   7.85324991720873        4.60296859747344        6.68766907783295     
   3.88827212381391        3.98050056480213        2.74345064338970     
   4.07675193069274        4.68387247716831        6.63781196247622     
  0.139987378900373        4.02449041185759        2.71322584411653     
   2.00326725819127        4.11746376534397        4.76997146748281     
   5.92204021387004        4.02565885168028       0.956290898831832     
   5.97440347436447        4.56925280621924        4.74957966266225     
   2.01421825063230        4.50090508006006       0.594933105952883     
   7.61270779941608        2.37787585872390        4.89537836904212     
   3.84513703278101        2.38260735921854       0.494638770737888     
  0.502339334657840        6.30356556646376        4.28018996563466     
   4.13308869160396        6.25073302399056       0.977642362251100     
   3.77199336715132        6.19165819964245        4.31241443842346     
   7.62594692063282        6.28019274396867        1.02709062877676     
  0.201975946319860        2.38814709845511       0.549492347493675     
   4.26619196811719        2.41577512392396        4.95382762344367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.494548022052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.962843365773862E-002 -2.170798300899926E-002  0.296414541921167     
  0.324408095438666       0.605095813228102      -0.106652051353423     
  0.801388356641694      -0.308589103266735      -0.404579738073159     
  0.707152568027835       0.407318176461973      -0.779381783878386     
  0.341224724153103       0.860976844925750       0.589091070736764     
  0.297490117227930      -0.117331258285708       0.212611322458803     
 -0.170232553108226      -0.228133364559120       0.341110272820405     
 -0.295589290887550      -0.279351144829653      -0.245236919601495     
  0.381041632691015       0.701600625169117      -0.379330658420286     
 -0.408528889512327      -0.832652374497177      -2.050776519739096E-002
  0.531118792111195      -0.300629203276181       0.388735198019055     
  -1.25321191236669      -0.120689825712750        1.76496172981558     
 -0.261019471345856       0.556304246639441       -1.33102031360368     
 -0.446229286632805      -0.767336454810384      -0.123751793541685     
  7.801436779334853E-002  0.537933811367754      -4.597593425351909E-002
  0.250688586257305       0.397836622255299      -0.418890721135201     
  6.548328964417939E-002  0.157070607778864      -0.837518920422623     
 -0.148608131814802       0.160115572504260       0.455065360683364     
 -0.176230528711447       0.413262299696465      -0.833561103829863     
  0.313622012828890      -0.208693861424001      -0.585435798092975     
  -1.50674662586894       0.306472757624416       0.373067615440969     
  0.349090730495933       4.487331126750406E-003  0.195052571401907     
  0.757998543581549       0.155241687636428       0.139721277146410     
  0.365576854257746      -0.146270148384734      -0.278133373852749     
 -0.348349323011250      -0.242898348973312      -0.521995264382598     
 -6.840997583246990E-002  0.115488826040165       0.182298428524574     
 -0.198346113022267      -0.491662195937736       0.556550580838269     
  5.295006619418400E-002  0.264059198786978       0.152172577390856     
  0.492584879894934      -0.507081242717943       3.272328968116888E-002
  0.258013712095453       0.461816088398124      -0.139287734482716     
 -0.239092706701641       0.302775194421863      -0.429385178157479     
 -4.961602473650246E-003  7.171857825086096E-002  5.877706709000008E-002
  3.653853745311639E-002 -0.329557788346275       0.443304965205893     
 -0.387541442094426      -0.363325253645698      -0.419178147064630     
  -1.24826170009106      -0.650021604020701        1.00926088582356     
  0.260550944387769       5.592512680111953E-002  0.326870260022914     
 -0.162426422910569       0.711122719766716       0.252646314285560     
  8.069716430894290E-002  9.375614149556072E-003  0.151033744437926     
  0.482539829509252       0.268152369188431      -0.441763539167170     
  3.525492004944216E-003  -1.60920572975191       0.416859338078958     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.54983455274976        6.35609428653902        3.85868500510864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.39400057480962        9.72742841948925       -4.03244057250836     
**************************************************
     Configuration num.     98
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.144451346937413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86687186122907      -1.526355975263859E-002  3.865278630420064E-002
  4.149863131567244E-012   7.78103967984527      -7.446077814439170E-002
 -3.013433667421830E-012  3.044460502710350E-012   7.82193380452270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97307669724580        2.46046168294855        6.75451240935521     
   1.98415248512749        2.21383061498337        2.70578390239079     
   5.87037485578592        6.31989902391594        6.80618641214643     
   1.99243384084193        6.10437423863392        2.55339210556170     
   1.95170631216786        6.11885560335468        6.36146433699750     
   5.83518742829962        6.23621478541729        2.72545003366548     
   2.03735494186095        2.41208102492136        6.54998128334776     
   5.97905908955947        2.38511445484812        2.87516478207304     
   3.97642408510663       0.358697735188186        4.72344014144011     
  6.957253267262513E-002  0.468363752570478       0.754387665453585     
  4.880050959531611E-002  0.418381045032491        4.65126240915593     
   4.02936539039826       0.441874075933364       0.721172714479094     
   4.01157428271753        4.29415536751236        4.74234501551053     
  5.366087007919924E-002   4.36246009624490       0.744581009435505     
  5.101473695863141E-002   4.32750135829681        4.66339240518846     
   3.96283998253052        4.29252669222684       0.798421098841374     
   3.98330730993476       0.112432620208221        6.67370898939724     
  0.124232872856539       0.685164996947016        2.71342438116401     
  3.537887561727023E-002  9.124991151469219E-002   6.67168879900271     
   3.90749536295017       0.714738908193729        2.79186376753072     
   6.01292900345620       3.840399767606336E-002   4.63147497634069     
   2.00301586905179       0.230350286954391       0.708534977763574     
   2.01709318687294       0.669349418292396        4.74507694708967     
   5.95479308167429       0.687519106530904       0.886843923721390     
   7.85454322366098        4.57395992612322        6.67676452503204     
   3.84961275665318        3.98768062687959        2.71342318930658     
   4.11186019930765        4.70094756379721        6.62651258494332     
  0.149943273014625        4.04504752255435        2.68651547713019     
   2.01667422959358        4.11527790837916        4.75268536885476     
   5.90022192859020        4.01572296006389       0.940572900173680     
   5.98284955671865        4.57414639895137        4.74197249966411     
   2.02335508192679        4.50255336408935       0.577698156067021     
   7.63454120658930        2.34927553602201        4.90625931798520     
   3.82338875840965        2.38588196070129       0.481607762022931     
  0.498349722665913        6.31287882012201        4.25922293959127     
   4.14572889908485        6.23189872343976       0.956337162688531     
   3.75759393917980        6.16855736481883        4.29979004907816     
   7.61173463333355        6.29844862968473        1.00457211371113     
  0.191029567325000        2.38695707267379       0.564525091754974     
   4.24961182884580        2.41645930735773        4.95058529421130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.402218307747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.363375731635000E-002 -5.924902756397583E-002  0.160256971875470     
  0.337182355047153       0.716293757987643      -0.113654709877994     
  0.849058063600906      -0.164137778842058      -0.426250406294904     
  0.617195535610853       0.414783919463324      -0.705207649967428     
  0.366550756151206       0.942806755064274       0.572567594347201     
  0.348251130305315      -0.161941196953735       0.218204375978761     
 -0.246304238065352      -0.364251602057623       0.364212609740172     
 -0.242363260285331      -0.206186237399387      -0.156930419303583     
  0.389821200069896       0.435437554252408      -0.383782317107733     
 -0.217107785086023      -0.703750322594270       0.340089228108196     
  0.513839051736616      -0.420784596231091       0.550902924030541     
  -1.40962630433160      -0.273937891287768        1.89729413018381     
 -0.101572732702936       0.471431411219469       -1.54115889498702     
 -0.422066275963849      -0.436190538187070       0.297701659363574     
  2.872680119161064E-002  0.419726065980892      -0.493205532841104     
  0.133293878329103       0.193365613014424      -0.633024784199363     
  0.120001939896894       8.941893003124805E-002 -0.795824901663888     
 -0.358823144010066       1.737393295112405E-004  0.135757000419920     
 -0.173408589715042       0.277688505893070       -1.03907523576737     
  0.492223667795148      -0.307356818080713      -0.787380680655729     
 -0.949630307356469       0.353888184200108       0.362202759765076     
  0.386933090123530      -7.770824699556764E-002  0.154105279751377     
  0.170317605757696       0.272469393090560       0.210793705258228     
  0.171793679958435      -8.913510683664300E-002 -0.231594993797819     
 -0.311279008108397      -0.158764788258806      -0.658635586673699     
  7.821200202056824E-002  6.145711769707902E-002  0.487098758872423     
 -0.377934842638901      -0.625949224681195       0.625710416839493     
 -1.712807055331763E-002  0.248249901584390       0.519753095114949     
  0.316356912140579      -0.497109781942184       0.116296931943971     
  0.595353938039589       0.410443547705635      -9.778528457086383E-002
 -0.301073605424865       0.212112259098876      -0.483373325487712     
 -0.225107934620769       0.131255103621924      -6.600156917328488E-002
 -4.389954010727311E-002  0.203694402810556       0.374140659286869     
 -0.266401571680566      -0.415265590819786      -0.407967341822024     
  -1.24080294715195      -0.884291056810490        1.05647590785693     
  0.216956281281785       0.520588744701938       0.341249168994140     
 -6.284904856019133E-002   1.21585207425194       0.242838518962473     
  0.122664425236451      -0.391811671029394       8.344055258007020E-002
  0.516947492291309       0.309850117747339      -0.519336934254562     
  0.112017832553408       -1.65766693661510       0.428274930933057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.08914745211937        6.01054323395051        1.83983492607509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.02654375579857        10.8903771578731       -2.13440038642886     
**************************************************
     Configuration num.     99
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.144451346937413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86788646643680      -1.405490960504149E-002  2.904000610558964E-002
  4.184806807952250E-012   7.78582542707057      -8.709244649625418E-002
 -3.000701286404980E-012  3.071737057714710E-012   7.82693726249617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97057834196621        2.45801973765861        6.76099951586460     
   1.98645144829837        2.20990459680520        2.69720596547360     
   5.87389536311705        6.31464884231815        6.79361530395742     
   1.99700603856145        6.10662599555891        2.52919819969925     
   1.95580649182564        6.11776383010286        6.35164976812760     
   5.83298117436496        6.23616231488126        2.71716026712248     
   2.04251049135732        2.42310990260706        6.54204933668789     
   5.97970882937011        2.37713888359360        2.86068057392521     
   3.97979500679065       0.362091945604133        4.72118385998000     
  6.812198308421180E-002  0.461826824946501       0.746994782705795     
  5.313730617884559E-002  0.412640700867503        4.65060202146107     
   4.03658017747944       0.444060974343347       0.714454117995809     
   4.01082758914507        4.29634970278036        4.73815195095701     
  4.696727325650661E-002   4.35045951896188       0.721349592815029     
  6.063481541367378E-002   4.32453559645393        4.66996660293807     
   3.96586974924972        4.29836018519672       0.792271111040090     
   3.98806274301952       0.117496639036176        6.66358299644447     
  0.146836083591596       0.707359570727461        2.73204333581359     
  3.140379559788480E-002  0.104655471598461        6.67017300910140     
   3.89722491065758       0.717029119909865        2.78632173255103     
   5.97687345778037       5.191154516480975E-002   4.62679040416522     
   2.01349951636436       0.249730022197314       0.710238239851032     
   2.04913559465289       0.642219784170709        4.75279530430071     
   5.96701771696824       0.683610647185500       0.876378924100346     
   7.85463873223134        4.54412385963201        6.65825114627572     
   3.81062300760089        3.99583814908415        2.69395266859523     
   4.14111224758200        4.70928223087483        6.62614109802618     
  0.161871881881010        4.06965977770934        2.66699277747079     
   2.03325018964474        4.10749723124059        4.73821776704440     
   5.89183997701259        4.01304912242058       0.923704645173040     
   5.98661139862450        4.58053983844621        4.72995891124355     
   2.02256983511606        4.50681302749330       0.562512131202454     
   7.65794060597472        2.32337567799178        4.92285541562778     
   3.79685433417314        2.38347615035435       0.464516090076352     
  0.476102066649675        6.31045309591196        4.25602132594880     
   4.16216752540273        6.22254651089764       0.942250651119024     
   3.74361684738737        6.16194028789103        4.28968010141399     
   7.60231334578546        6.31081529566867       0.984938404940613     
  0.185398512126523        2.39299161663212       0.572094745386763     
   4.23627431384008        2.39337978663614        4.95610214213880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.410565193608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.210312828636321E-002 -0.105090357150749       2.440077174992362E-002
  0.361976440245663       0.806386368043266      -0.126495541448502     
  0.882815246277107      -2.272897705785303E-002 -0.443281993614573     
  0.428523744849853       0.426037720958616      -0.521658593519145     
  0.375944866121612       0.979423259293814       0.553435237351908     
  0.413012568235455      -0.180892500748468       0.247892267328985     
 -0.306318289979272      -0.478016711646649       0.380180616436219     
 -0.188358313302786      -0.135495281905491      -7.060013267237197E-002
  0.418360642350634       0.284965957519219      -0.433438090769229     
  2.458577067421913E-003 -0.471045970450103       0.518170250068286     
  0.352536825658532      -0.543591501397634       0.735367064398662     
  -1.46630820121791      -0.391961704227856        1.78843038360833     
  6.150953748958534E-002  0.151196028728214       -1.52960528524136     
 -0.354237654348691      -0.144907130121125       0.660400790554218     
 -7.295570730221508E-002  0.283001242461597      -0.865000396866244     
 -1.342424758214545E-002 -5.873587267871637E-002 -0.788916336119906     
  0.159443002539549      -1.356522472387554E-002 -0.531128377211656     
 -0.546345205875852      -0.181037494061845      -0.237459843425070     
 -0.142139077280559       0.140734381679066      -0.958722640852572     
  0.606579204320546      -0.353086721419216      -0.822831529467638     
 -0.161138341854458       0.352233451091930       0.284388555164128     
  0.265206147125649      -0.182908656940567       0.118967158332928     
 -0.551300901001709       0.326556215292927       0.197444302523511     
 -8.051552317107696E-003 -2.701435354500467E-002 -0.179357037433648     
 -0.256660349927599      -2.956243830081248E-002 -0.587654606719635     
  0.253521850070417       2.925296842387693E-002  0.656635495557677     
 -0.539596599348407      -0.734076469838492       0.490374622229677     
 -8.491817679776371E-002  0.182934959350518       0.684801113530552     
  4.406066457898583E-002 -0.439255497185715       0.181735916554707     
  0.689667159284750       0.321675915948270      -8.443478231972232E-003
 -0.250034864952650       9.920978791755161E-002 -0.522595391768188     
 -0.231726468401975       0.191778933601798      -0.175098562491150     
 -0.110830678495278       0.652967978153383       0.283901392497689     
 -8.771412139584038E-002 -0.302082374040650      -0.308262015263293     
  -1.03339146521536      -0.936454031366115       0.907104239131275     
  0.140734196760888       0.814698549134465       0.329642405505477     
  1.266817807720381E-002   1.32768941795001       0.238376494258697     
  0.183204014656311      -0.585733920771815       3.783260354500349E-003
  0.513814368769739       0.104981582738756      -0.527015755358921     
  0.181186261368264       -1.15914292142583       0.351940010771169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.67830981043529        3.89237892218117       -1.52505845753016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.14179466541214        11.6744429819144      -0.529545058452205     
**************************************************
     Configuration num.    100
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.144451346937413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86590885487453      -3.360776941253805E-002 -8.465302300710087E-002
  3.639740065314243E-012   7.85769668542686       0.111088289303521     
 -4.137742774786040E-012  5.215327672924908E-012   7.80637847055813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85136715952351        2.38589501026377        6.89136869576374     
   3.05683541655176        2.57494388943788        2.96832408383204     
   6.71799807437076        6.44376156596179        6.94866514703750     
   2.88773197427270        6.57757622184451        3.18215294358368     
   2.79255474482747        6.47926685333748        7.01110641101870     
   6.87870109828062        6.41812862696937        2.91635126766239     
   2.72596805812449        2.54911077453325        6.96492152974922     
   6.81292130921838        2.61677754994346        3.05326043804072     
   4.88485002291490       0.660843503519330        4.94199002138137     
  0.879127890991836       0.570688354413224        1.12413053662434     
  0.877860477313250       0.602792498094405        5.00399503654088     
   4.87999065015431       0.555056455786979        1.05978503112846     
   4.88656214959050        4.62112906378383        4.97842950047803     
  0.951964682662420        4.50558362758038        1.13613799665645     
  0.922292078476251        4.56580000543421        4.98938277125665     
   4.91233352321703        4.48689876562104        1.06310298209229     
   4.57237057655740       0.785143949007599        6.92918171753451     
  0.701218980278010       0.768993680431189        3.08374056203823     
   1.13158189970547       0.445271463376817        6.98418991106276     
   5.25457505545676       0.454731102766301        3.02868598737486     
   6.82826419620391       0.445491509846309        5.19061795900168     
   2.88839706859048       0.601384846574483        1.60086166360716     
   2.82141193237007       0.619052674144398        4.77876781638345     
   6.79076529038575       0.510132132911982       0.815890202218578     
  0.768914498226599        4.77950222689276        7.00114835866933     
   4.65015657835885        4.72118431928636        3.03613450883965     
   5.15541208826602        4.35586798204667        6.92143200687757     
   1.14290925608254        4.30611633701452        3.11185532632556     
   2.89555544886572        4.29560882139366        5.10174463370142     
   6.86261458777790        4.51512911123245        1.28445619929670     
   6.87640759973463        4.75729031893459        4.76245647575111     
   2.93866635338820        4.43286176020139       0.808595767558505     
  0.617464395626912        2.55980467549149        5.25836127732017     
   5.05000877554413        2.58823965066976        1.38368188342214     
  0.932791612467782        6.51518288395312        4.82987768539435     
   4.87076235805477        6.47377130162457       0.984554131974561     
   4.65091827015391        6.52886754692015        5.30619226151611     
  0.885892368670635        6.47578767641535        1.32861007885700     
  0.941511290743537        2.52128960944120       0.929317829853035     
   5.02484982835480        2.70545927046710        4.82190524021715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.206452095223     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.641863692459366       0.617127912359130       0.425689086934937     
 -0.415045979807566       0.386386751766862       0.616223565175167     
  0.344944620696831      -0.250936183055656       2.058788037992548E-002
  7.533437208981052E-002 -0.461400084945498       9.369236063788189E-002
  0.298837474899270      -0.108594673373847       7.028695858075637E-003
 -0.149589079464535       0.380324465726605       0.384261237029303     
  0.424930915193353      -9.478615843995482E-003 -0.514588520052979     
  0.527319989387653      -0.148201739775269       0.127007252983164     
 -0.864756011659688      -0.273383545124885       0.475892904363158     
  0.749020986968608       0.324452926403588       0.769982445549490     
  0.322149271482264       6.298286048068773E-002 -0.370497426221848     
 -0.808996108197417       0.822696845928349       0.642316465933767     
 -7.953400960235624E-002  -1.04412572802572       0.320448355269904     
  0.104435993887758      -0.117862266298387       9.956643421412560E-002
  0.269736225964409      -0.482490430976812        1.12211469637887     
 -0.504407566607835       0.749033954980088       4.378156879047725E-002
 -9.566375859398865E-002  0.246687889056443       0.113010382471858     
 -0.561750721816540       0.215622426390272      -0.430783990439360     
  0.214761899707020      -3.103642856842214E-002 -0.163165607728402     
 -0.325899648551170      -7.444104691526818E-002 -0.161517393211468     
 -0.620298621590118       4.131014570748164E-002  0.428311531440872     
  0.132508193143871      -3.805716773887044E-003  -1.41974136540993     
  0.933954542806413       0.621971118660785      -0.105104923871290     
  0.728898328137039      -8.905804828111172E-002 -0.564820339358870     
 -2.397394802211281E-002 -4.612011486598108E-002 -0.340980665371133     
 -5.277376214789195E-003  0.353230531643239      -0.218563604377434     
  3.388519789857672E-002 -6.621397604530332E-002  0.186728980998370     
  7.562828167896998E-002 -0.181581472777337       -1.07618009727993     
  0.187631450050887       0.335805051227620       0.520765399164464     
  0.202455142916236       4.579503991735667E-002  0.226471794508576     
  -1.23788125157924       4.056582510430465E-002 -5.454381232373164E-002
 -0.162972208586610       8.235817867563829E-003  0.142597111936461     
  0.730076688128321       0.345167926184773      -0.187079576632959     
 -0.634699818314791       -1.10438048111221      -0.511132644387120     
  0.643568995247920      -3.482548898288523E-002  1.856394296107381E-002
 -0.304076070514913      -0.128965615139936      -0.326064692417323     
 -5.159450436004208E-002  0.665498724869893      -0.208105233471226     
  0.429185814062187      -0.140128383250549       0.189605136543732     
 -0.105010130976883       0.383967139977814      -5.960851471003092E-002
  0.160537572045904       -1.85329164212937      -0.263823701064155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6333149596081       -14.3795567040118       -6.26334039608611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20876057257985       -8.85061209505336      -0.120828236030822     
**************************************************
     Configuration num.    101
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.144451346937413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87575864411904      -3.339092094530569E-002 -8.237139166804412E-002
  3.632146939149088E-012   7.85852415384843       0.114090106988311     
 -4.143942787292644E-012  5.221192638298589E-012   7.81003052265461     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85899911273996        2.39780939956013        6.89890883546764     
   3.06088644115987        2.57154358165323        2.97323709037094     
   6.72685243744176        6.43988996406251        6.95645480801579     
   2.88804605306840        6.58647833601450        3.20298372398550     
   2.79845954272790        6.49057233955896        7.02000524446834     
   6.88643522408673        6.41392593693635        2.92391315915549     
   2.73290251728245        2.53926523082127        6.96975735643264     
   6.83134863701200        2.62227581853752        3.06211672373244     
   4.90261960341072       0.661469454056877        4.95925605654334     
  0.886355962715077       0.579083662242999        1.13850670254578     
  0.881706836460011       0.601893811015316        4.99899921517277     
   4.88835887103425       0.563260819558311        1.06450374693919     
   4.88154216102595        4.62926249627937        4.97616493581453     
  0.960560199208497        4.50798512847021        1.14389299704369     
  0.921818492651274        4.56548923394660        4.98949768902230     
   4.92909725223564        4.48835071329766        1.06723283549163     
   4.58869298901134       0.800022768453044        6.91202582603155     
  0.712603126109735       0.756919837400209        3.12738787379467     
   1.14767342522581       0.429033333656860        6.99184397578048     
   5.24921651228884       0.439792500585572        3.00923823784965     
   6.86239178235589       0.462605063309923        5.19659192734639     
   2.90949709123195       0.591058265020389        1.61323995005787     
   2.86006622562331       0.632701400002042        4.79173464030188     
   6.78569220419498       0.513001146025917       0.797001296913361     
  0.755129827494191        4.78631089531242        7.02205320165411     
   4.68699545684254        4.70011385446480        3.07027419990978     
   5.15986979397400        4.34208476306160        6.93524295833422     
   1.15332876310260        4.32077139379297        3.11219853443109     
   2.90429305752242        4.31190931528453        5.10711179124668     
   6.90067915630933        4.52592711203626        1.28401977035272     
   6.87322904241546        4.77486619393043        4.77566779039356     
   2.98801021962560        4.41799022078249       0.833000441912953     
  0.604447875779180        2.59478470301298        5.26447047483953     
   5.04256731778057        2.57007672715276        1.38411931419729     
  0.914314230175087        6.52475640020296        4.85728492360043     
   4.89329206337781        6.45671785461496        1.01177411799821     
   4.65799007469395        6.53320654426745        5.28896716462322     
  0.916101969353631        6.48558564711497        1.35803111849580     
  0.951940387103972        2.51369612491087       0.900669501813175     
   5.03582308765804        2.72503329080001        4.81851930945583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.086031636081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.627425651051605       0.576803596686588       0.432855315116068     
 -0.311409595011293       0.374820630763141       0.609025146686092     
  0.370822171555345      -0.185641177003386      -5.901664071454032E-004
  0.147826151474469      -0.487878989873341       6.248455112335077E-002
  0.312176229782013      -0.188711586822012       4.737011129684297E-002
 -0.160914318169172       0.431124869971845       0.338234620381756     
  0.449002590267013       5.151561383669648E-002 -0.557525439085721     
  0.355018917650092      -0.172343454248861       9.501985767105324E-002
 -0.725997371783165      -0.155654572328497      -6.859424841974654E-002
  0.602387641107410       8.966847604353113E-002  0.587402005378355     
  0.672657703575201       0.345494103440099       0.504082815944564     
 -0.863251597773815       0.527916675009426       0.368141455400296     
  0.114176556028753       -1.12464222155176       0.769383123140419     
  0.402455835286632      -0.115304470106298      -1.421706073036670E-002
  0.209507088450143      -0.246679004995935        1.30081282359277     
 -0.276449509030711       0.448656707712802       0.261329883001981     
 -6.634585926123321E-002  0.130383191792079       0.512177795141018     
 -0.579260906384122       0.392047879515490       -1.46078524508066     
  0.146393431871395       7.714076412546252E-002 -1.816873472389489E-002
 -0.177839501715152      -1.836783632970866E-003  0.328469269342775     
  -1.01085741052533       2.701663617171661E-002  0.427720347517802     
 -0.146090371362293       0.102375546238980       -1.43256060759929     
  0.475177796077150       0.574978902214321      -0.136423766909602     
   1.19474593036492      -9.675602106627321E-002 -0.484338538469604     
  0.137678703325263      -6.058995167558243E-002 -0.504357508708717     
 -8.392487064982405E-002  0.465014983258816      -0.826312725617450     
  1.912279020171942E-002  4.191192946265313E-002  6.454239520703345E-002
  8.522971298028240E-002 -0.241967353378038      -0.943425835373106     
  2.850913381239590E-002  0.307847517214513       0.541271655994837     
 -0.117098194790639      -5.259959938885975E-002  0.253250358026960     
  -1.05481388323185       2.244129854251407E-002 -5.782120509503422E-002
 -0.789250202034678       2.560692028524943E-002  5.346008289641981E-002
  0.831526196623803      -9.853199047029783E-002 -0.277729691021133     
 -0.456931449238545      -0.783823391540959      -0.432726326365130     
  0.747649354412436      -0.152748136260121      -1.648272027455239E-002
 -0.308823479918240       0.205730903026437      -0.419021957586624     
 -5.435584699268220E-002  0.739236645675766      -3.641904099495908E-002
  0.389911800283555      -0.260578693374101       0.198297369335426     
 -0.122122533280822       0.624724801638680       0.131697440624699     
  0.218035875936044       -2.16832521952323      -0.218157728756551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6141801361049       -16.3241278569072       -7.43572494979663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.71266186869114       -9.98344101272329       4.126034814805912E-002
**************************************************
     Configuration num.    102
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.144451346937413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84407154501583      -0.112890169787548       0.235830200139424     
  3.815377239480733E-012   7.87590280260403      -8.178758717261987E-002
 -4.223518247561304E-012  5.054536264877197E-012   7.89577231750483     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94951293810520        2.42428377454509        7.29226648073307     
   3.06874640989862        2.57058063820018        3.36765277801068     
   6.78374026583284        6.51162737410113        7.42439349343163     
   3.00857824963780        6.52572596523310        3.13798600776469     
   2.85739009232370        6.50293413919721        7.08833504083896     
   7.00128927084975        6.58191343504090        3.50717897501823     
   2.97642991931488        2.61532307918856        7.28843989369463     
   6.97342851034735        2.55834233717985        3.46027093454281     
   5.01546201244547       0.633436901540172        5.38546783665086     
   1.01502965063733       0.641713685177869        1.30646537195963     
   1.15559103331728       0.667185302218332        5.29907319284663     
   4.91401548530708       0.633154574441502        1.42050209525846     
   4.96530863181251        4.61645208119742        5.33246992946525     
   1.04788691332842        4.60419692244630        1.18805253903079     
   1.04517517869136        4.61182488379767        5.19371974043277     
   5.00465882956271        4.57061956383534        1.33636666947385     
   4.88210514843813        1.01095751472434        7.34025120212450     
  0.817137737973913       0.947385002313237        3.30452870978436     
   1.33986346024956       0.408617301120878        7.25247477419249     
   5.14502596361209       0.126614675715516        3.33958392068154     
   6.97160524006083       0.352605841554883        5.65246988287624     
   2.95104374291098       0.844136536815352        1.49130138975622     
   3.07418891547769       0.794688683293660        5.19107043547770     
   6.88826391615773       0.302045273638951        1.37037569276882     
  0.882510508560558        4.96261414740825        7.20443046347503     
   4.66822566674043        4.68974035505834        3.30619809010396     
   5.29330167358856        4.42521895493050        7.26972156691232     
   1.28206683615916        4.31437038428523        3.22945401794624     
   3.07705380466370        4.35018345667269        5.39890404850142     
   7.00830746847521        4.71929919083449        1.66277293600048     
   6.91562351808208        4.59818687626509        5.01567503518545     
   3.04221194754887        4.50826957292408       0.917651479574941     
  0.967845667912246        2.64463698984220        5.43001166740626     
   5.18984163673624        2.57425734175010        1.63821193374615     
   1.29502157468301        6.64199429763486        4.97546518198826     
   4.77558891392661        6.58445624679720       0.941736829285940     
   4.87457546878249        6.60659722814626        5.67679070547249     
   1.38036668958419        6.56401733801826        1.42529845216082     
  0.823123282042574        2.63267081302225       0.876016278507182     
   5.15957865377681        2.58137983241958        5.12234406791311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.010529146224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.487820523059252       0.385143739476648       0.246272911549972     
  4.698039670825341E-002  0.425533442384226       2.073942582437474E-002
  0.424248204584134      -0.256839572243299      -0.448657889569014     
  0.450745317113441      -8.046720571241922E-003  0.279856112533710     
  0.681954426919162      -0.323006836840743       0.609375042185043     
  0.499458730011835      -0.359850877064811      -0.323013780535942     
  2.050462074388997E-002 -0.330722067003589      -0.245943138655902     
  8.809703472060909E-002  0.487285585632497      -0.416152852309043     
 -0.472931125980611      -0.404398840411763      -0.121362728993565     
  0.176817500230967       0.383024455072137      -0.166973537773601     
  -1.32328631528261       0.603060537448069      -0.508282825039540     
  0.664674193143317      -0.556782789627907      -0.384642567724034     
  0.808294006506326      -0.378475928659833      -0.414043479551103     
  0.380043299142691      -5.894535536426092E-002   1.10713595516091     
  0.295456683097891       0.157828315655605       1.150196048633440E-002
 -3.028382554700842E-002  0.116614947994623       0.273503036526815     
 -0.106549831134130       3.257103341240293E-002 -3.940103691095662E-002
  0.404558459555231      -0.390867305753930      -0.387258913148929     
 -0.657218169967095       0.498080007661024       5.354111351782991E-002
 -0.731504652314302       0.950365580140558       0.905263574396448     
  0.296286197049802       0.379740014230000      -3.165277726287633E-002
  0.550937389545544       0.376505719338267       0.403499409967727     
  0.442446723951745       0.145612825671811      -0.373817728207360     
  0.401208220551329       0.353994786623041      -3.184449034569387E-002
 -0.317623636308849      -0.250381126432775       -1.34714892601784     
  0.100588067306577       0.379459349142778       0.136239842215119     
  0.224879281159951      -0.467408146406503      -0.132896165631692     
  0.100897943063742       8.294909230813395E-002 -0.522807404616295     
  -1.14620497927192       0.218364976090207       0.499389701189851     
  -1.13097471404348       0.157247018741480       9.961892114803420E-002
  0.451566722977875       0.330261600627642       0.303718714055423     
  0.106724408735868      -0.368504452655874       0.544269543673471     
 -0.100621289547634       0.181729138886534       0.206132381911692     
 -0.104034371436161       0.434236910313980       0.144259073189414     
 -0.123044018289122       -1.43983620329731      -0.302281356382365     
 -0.344405900258187      -0.675165520002118       0.448762528554403     
 -1.048617660979675E-002  -1.18450011465135      -0.457203031156785     
 -0.736215917553530       0.215993988376707       0.212286614928929     
  0.154297561392740      -0.129208761165413       0.466355951531107     
  4.653824339551740E-002  0.290888236656014      -0.316147441797709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6426231416498       -33.1008066574648       -41.3911762903216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.95277909491679        7.66051728552516       -19.7538564872858     
**************************************************
     Configuration num.    103
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.152614441024416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84498488341700      -0.101189732060262       0.234652664944628     
  3.811207874199077E-012   7.87790752946666      -8.046029546460440E-002
 -4.211968089238474E-012  5.059854538297041E-012   7.89829101667121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94323118900886        2.44071741107795        7.29218773715412     
   3.07933697337428        2.57750403676917        3.38144883092972     
   6.78927692922925        6.52025795718779        7.43188336351812     
   3.01617189883464        6.53106032810636        3.14376977884131     
   2.85836079383208        6.52351024248795        7.09715214463731     
   6.99884075819914        6.58960330532086        3.50909936593952     
   2.97098282536982        2.62081401042645        7.28552630110653     
   6.97109208570047        2.57709243595535        3.45765243896686     
   5.01368278574717       0.638168403927515        5.40039218342937     
   1.02808635172909       0.628835960011407        1.32128815774721     
   1.13857569956315       0.672482193125502        5.30417165162033     
   4.91569696342376       0.642718887388289        1.42595643070692     
   4.97732304762333        4.62231529088881        5.33024744363007     
   1.05463640827383        4.61198890012613        1.19135219137978     
   1.04736552212502        4.61993659962800        5.20471725001447     
   5.00270289401334        4.58001627397076        1.33580076426674     
   4.90540634700409        1.04270467071407        7.34870128634480     
  0.793554291554663       0.981082249330411        3.31297710982706     
   1.35596463147386       0.424824950711996        7.24516961880310     
   5.15654423582309       0.140030988709470        3.33156463277622     
   7.00748574569883       0.359221394729534        5.65405082906260     
   2.93894512065242       0.836157252706387        1.50619353658274     
   3.05885040847912       0.812075395322743        5.20629842818270     
   6.91556274835937       0.337708718666480        1.34466669093036     
  0.866626185916765        4.96020055034739        7.18804103741331     
   4.68719564113709        4.70776993768624        3.30898176644135     
   5.28803590704334        4.43271047056379        7.30288009112615     
   1.28919931112384        4.34199825938780        3.22911721136652     
   3.08408245370731        4.36357838887959        5.42019271830086     
   7.00570219227234        4.73018062623845        1.66601956252603     
   6.92481526890223        4.62375783386308        5.00954043709016     
   3.07614401253971        4.50798274184120       0.917723598064948     
  0.968246419574291        2.64315220164540        5.40600447433375     
   5.16436367024292        2.57190826707948        1.64470677106262     
   1.29394390528803        6.65336741764619        4.95425269550963     
   4.81449008095039        6.57737800292886       0.960122446791603     
   4.87085147420289        6.58678816367203        5.67324062439364     
   1.34848709217604        6.55999841817588        1.41844730352574     
  0.798393448587769        2.64072273016530       0.863349028320063     
   5.17408594025231        2.60550613778187        5.12983702596703     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.019446469974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402594263998961       0.404745271691631       0.222146313206467     
 -1.948283636890358E-002  0.462817845425568       2.392872682596439E-002
  0.413434088656172      -0.235790449551797      -0.457533087608231     
  0.394475523632989      -2.456420246327790E-002  0.232295288515396     
  0.722141869402393      -0.467960975141837       0.524218569257896     
  0.511215739117921      -0.332558315867429      -0.369863625131075     
  1.837357326705488E-002 -0.337839267753040      -0.230758685379822     
  3.079733837949103E-002  0.567651377776163      -0.467595226727672     
 -0.292881121483408      -0.384286939749352      -0.281922144637306     
 -0.244094119677559       0.778858282538126      -0.402148713296191     
 -0.995239849008493       0.613983660879273      -0.638099971899791     
  0.772893627327491      -0.674370486411624      -0.463022976851218     
  0.658709366312557      -0.434073437251065      -0.135483696528955     
  0.284602047789301      -0.233561315172916       0.873717559089686     
  0.305453693440144       8.514488885782244E-002 -0.252853601906655     
  0.211130556269900       2.580322508651639E-003  0.468287684428815     
 -0.248511076705003      -0.144403264696062      -4.667497486916760E-002
  0.565369034937046      -0.623111644032519      -0.537124633579422     
 -0.628304740388194       0.459690575892294       0.331914452621278     
 -0.797381548818484       0.927572856732562        1.05559849010156     
 -0.438227214663793       0.339117580468396      -7.409737991432135E-003
  0.922357947703721       0.325945472800828       0.409833926632795     
  0.818726533891104       7.586575675799273E-002 -0.372674844886022     
  2.966182122225797E-002  0.296861262360699       1.594109501564353E-002
 -0.184261900614797      -0.252380475798133      -0.916453127828910     
  3.378628327338484E-002  0.335759389721461       0.240880141661833     
  0.356255945220247      -0.510888153268735      -0.695665242257067     
  0.181803083136089       2.089531907252436E-002 -0.562721456389372     
  -1.18074237939964       0.190456424404015       0.413599515752072     
  -1.00941858584636       0.128574177183620       0.112786794740652     
  0.439297562651945       0.271622617117775       0.397109222421656     
 -0.446678754361161      -0.278504846806678       0.547425612068205     
 -0.119588754523089       0.317951820128785       0.322771900627034     
 -7.835497988075626E-002  0.634644136951469       0.209142959484104     
 -5.953520346566330E-002  -1.40421367661643      -0.214688915574681     
 -0.517658080644956      -0.434823061204669       0.369910461851311     
  3.353368256942277E-002 -0.637332800455694      -0.429702285336385     
 -0.453541788430114       0.294582573803822       0.351592374761219     
  0.418634585334496      -0.153757522081275       0.626799221653271     
 -1.424355322855840E-002  3.446601927092755E-002 -0.264557386411214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7495982416443       -33.6503924549597       -42.4619489630272     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.22532220298322        8.93032777919011       -20.3495972231336     
**************************************************
     Configuration num.    104
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.152614441024416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84570316911841      -8.957988573178294E-002  0.232812471301080     
  3.809775280064257E-012   7.87919023578896      -7.966393633866328E-002
 -4.211047129674654E-012  5.063407462688908E-012   7.89898261999240     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93640025596711        2.45811690542670        7.28943489502630     
   3.09037513344469        2.58489427868691        3.39361824810570     
   6.79614232558912        6.52847613726912        7.43479713496435     
   3.02571069853482        6.53561614795218        3.14956733858664     
   2.86042881895927        6.54197517963180        7.10569440669768     
   6.99739266408307        6.59517496832444        3.50806551582761     
   2.96535342638526        2.62420370020603        7.27935925483236     
   6.96952863487865        2.59834275409000        3.45249102702955     
   5.01020650954900       0.642096486919851        5.41274357792913     
   1.04052038925747       0.617441264927953        1.33487348524719     
   1.11928368892483       0.678888968475079        5.30635536296997     
   4.91901946310751       0.650709484321578        1.42926374545918     
   4.98988341417260        4.62624021349793        5.32565676649650     
   1.06161883335902        4.61946310580347        1.19637923353544     
   1.04898498594568        4.62732716938803        5.21386569498218     
   5.00026093236364        4.58831370035741        1.33542918527076     
   4.92520464255771        1.07070913652262        7.35636867319924     
  0.779114537275533        1.00481642044625        3.31396460251399     
   1.36299181552391       0.449527616948847        7.23963415255727     
   5.15595438486868       0.170012970787222        3.33497225772628     
   7.03661936820982       0.369898466127104        5.65322763076797     
   2.94033598679026       0.833125600543854        1.52796956298016     
   3.05341202812461       0.831790501891899        5.21305472434520     
   6.94255265777348       0.378488460767143        1.31860760945819     
  0.846529844119262        4.95254882852981        7.15690834805737     
   4.70564056250828        4.72998607506069        3.31509553509324     
   5.28736954122871        4.42980885729381        7.32598937261125     
   1.29971976731084        4.36858632277843        3.21847014050449     
   3.07183735184149        4.38047526484596        5.44678013466844     
   6.98964883678055        4.74497004671221        1.66696494664424     
   6.94078594014350        4.65396854277564        5.00889778036525     
   3.10248241866746        4.50001619878565       0.923700669689029     
  0.963859733719479        2.64511179357393        5.38763442962456     
   5.13629387413805        2.58086746679817        1.65292676450293     
   1.29212446136299        6.64260027848856        4.92863770373118     
   4.84621877628272        6.56160272298344       0.984034283151245     
   4.86723761124266        6.55913724809372        5.66077391104961     
   1.30799809975862        6.55897393833104        1.41648323162818     
  0.781849429736419        2.64679646614229       0.859966133867482     
   5.18848734556296        2.62956272631228        5.13438071761441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.096596231699     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.288661597112096       0.427546806369443       0.249109130204024     
 -6.652925313077999E-002  0.495663055628105       1.188945894404781E-002
  0.372340571931386      -0.233771908895830      -0.431895656130898     
  0.329718528940868      -1.957900700359460E-002  0.203328023291461     
  0.710851233223173      -0.564977235837517       0.416145266231339     
  0.442923900402842      -0.258915807420664      -0.433084879126796     
  1.271934389769492E-002 -0.310449701779125      -0.188947089010687     
 -1.069672597464946E-002  0.613451324501359      -0.523543633777425     
 -9.716600251065811E-002 -0.341642293001199      -0.447168183805861     
 -0.533006092970283        1.12491610758354      -0.535747663933859     
 -0.419708065105334       0.469385776385629      -0.842495540730049     
  0.883888385619205      -0.631117453071338      -0.449403664246829     
  0.336821652601798      -0.533678902039814       5.958403941660075E-002
  7.133088678351454E-002 -0.412168617728280       0.594843584209496     
  0.321909061307898      -4.587628076836590E-002 -0.638853653411133     
  0.430421919139427      -0.156642769292603       0.644250656673234     
 -0.387324621310293      -0.332230689289758      -5.040363256440454E-002
  0.675691538221099      -0.784359046099323      -0.540203543642922     
 -0.527382431513199       0.304626123435075       0.492967843553322     
 -0.701206627232916       0.789828834016016        1.06307454451291     
  -1.07925196093687       0.239121311612763       3.329515036525744E-002
   1.03428806716886       0.226508893294154       0.345859728956098     
  0.835942888577676      -2.753513355158892E-002 -0.312731958498457     
 -0.336395935550896       0.208653967562641       5.233409849755812E-002
 -9.553880492846259E-002 -0.189158375259816      -0.315422306728974     
 -2.786070358008694E-002  0.267921588910033       0.284697214151711     
  0.439898068245494      -0.506179706476577       -1.05476785085588     
  0.225357154561328      -6.628110333453865E-002 -0.437163579887769     
 -0.827617525204170       0.161283124127281       0.299207428495635     
 -0.656137011006603       8.931985490165431E-002  0.116370368139194     
  0.276121250491629       0.176333139911078       0.437657537132810     
 -0.964363154560966      -0.148605348589785       0.503301538761884     
 -0.121700113609397       0.333923156675284       0.382553808861906     
 -3.616597876819534E-002  0.572773496096179       0.242267199204950     
 -2.898967498601524E-003 -0.942438564042441      -5.990996468763940E-002
 -0.627512607322432      -1.995182690622239E-002  0.276062004584151     
  4.630922418840257E-002  2.851253832288895E-002 -0.341574366776842     
 -0.185274610572080       0.336548704368093       0.367155138728503     
  0.620706483331501      -0.107777540077657       0.729607549409988     
 -7.915864546853477E-002 -0.234866036952077      -0.200868498915993     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.4194919249251       -34.1888793754930       -42.6930171062685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.16759115020933        9.42956612093616       -20.3108510812730     
**************************************************
     Configuration num.    105
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.152614441024416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83009200093844       4.798012596709059E-002 -3.883073462115906E-002
  3.730024480890891E-012   7.80047123223912      -2.950908988234712E-002
 -4.144177962792495E-012  5.055917737386914E-012   7.78428680459130     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94528817757972        2.63835619727166        7.11494050637749     
   3.18686642830525        2.75702125947936        3.26886514321121     
   6.96285853871472        6.51100910440375        7.12024074968832     
   3.15101769164801        6.66868945639667        3.26850265324327     
   3.07511151386432        6.50948864055746        7.23388165509119     
   7.02790378961404        6.62477795689737        3.09499713729881     
   2.85059488758616        2.56567664148443        7.06227885212674     
   7.03177312582388        2.88223679576141        3.11898479399673     
   4.98609151577075       0.691730649354995        5.20018974005882     
   1.07161568541362       0.749862089312168        1.29415604342865     
   1.02194433532184       0.722625358863180        5.15811674754036     
   4.99674874489597       0.708422611150434        1.29694531277997     
   4.97391472580595        4.64649263180573        5.20971598110905     
   1.17198320766216        4.68583286472710        1.30183268457875     
   1.06868884345356        4.61134709853206        5.19080265277473     
   4.99627824042851        4.62366724023838        1.28326820228285     
   4.65076181657960       0.824665017827826        7.14162730990509     
  0.658636629300163       0.885931909345969        3.20990636939083     
   1.38463416259670       0.572345328473804        7.12138031274697     
   5.20531537568105       0.428125290850465        3.20760389124498     
   6.94243976950678       0.522512505048388        5.53821147015018     
   3.00287648618938       0.837888481074153        1.68199586550126     
   2.95637768644812       0.842885976327568        4.70479970808857     
   6.97671901734663       0.689766132018107       0.900357602754012     
  0.854929203488088        4.67915271288340        7.17087675199711     
   4.72172621359730        4.63817994212964        3.19023780137473     
   5.28513874357078        4.52548736558531        7.15814413308166     
   1.32253567183455        4.51874055633094        3.29759626441999     
   3.08419816783140        4.26934564031934        5.34078749027451     
   6.99664734306676        4.72167470429795        1.41710566357058     
   6.94163857045783        4.80811265290662        4.85349783544258     
   3.15768421461341        4.49878602348463       0.940741623826582     
  0.943120056968980        2.68515934354983        5.27513681249319     
   5.14750961782650        2.65049174371126        1.35314211610163     
   1.34007686349058        6.57598430969027        5.03192713018810     
   5.17247170684275        6.55774185789799        1.14552309667726     
   4.71806247782384        6.54528733506907        5.30133062251843     
   1.28877224414647        6.61004902631422        1.40123200722426     
   1.05270765561300        2.68535132627775        1.01567580359740     
   5.19564894344421        2.68548841359937        5.08584764319606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.299226784497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204060552240593       0.155872092974403      -0.135238076572378     
 -0.471963175549352      -0.218393360655178      -0.229140301357635     
 -8.713143678945413E-004 -6.956017040309916E-002 -2.749102214884667E-002
 -0.410059741081215      -0.261122254018216      -0.147641272691649     
 -0.182129985529478       0.239090220179214      -0.568732890515972     
  0.184776496041921      -7.782733234270596E-002  0.244511412294995     
  0.671006646118918       0.187411509104164       0.206377764841708     
 -0.306400640533468      -0.153290160658690       0.376166870053471     
 -0.314823362679123       0.370416803723119      -0.328572638707608     
  0.468518203394405      -8.330824837329255E-002  0.138840759863924     
  0.566842270892525      -0.278970123921743      -3.526639320651463E-002
 -0.117316374481857       0.483764111584936      -0.345928625859530     
  0.627571646781470      -0.827105013350186      -0.382684616468717     
 -0.283568660258615       -1.37333411400232       0.132133580360372     
  0.668409837672703       0.555390919591410       0.449691398044838     
   1.48079241255439      -0.475833524609633      -0.364343020575012     
 -0.188474672825230      -7.120696146340451E-002 -0.200693496389932     
 -0.119774789767096      -0.132924215441087       0.212647939992514     
  0.164934667730316      -0.198585027970704      -0.183660130293389     
  0.283531331743831       0.526747846820157       0.809688558465898     
 -0.258857460989737       9.986440628748930E-002 -0.204262116551147     
  0.592078408160435      -0.150247592069431      -0.448034410926239     
  0.590178400214928       0.378945905928748       0.792095842961270     
 -0.360872751757919      -0.125191326304722       0.187163532771127     
  0.190249206317789       0.407037632946046      -0.834192821264805     
  0.293894211860380       0.652587621348305       0.843929313112358     
  0.108270154613360       0.107496028248596       -1.10784288679201     
  0.185929768042609      -0.137239451598550       -1.30447206395407     
 -0.883328646258994       0.466404905171335       0.416291589171637     
  0.426034343243917       0.101268796754756       0.535122588949443     
 -8.599052078560541E-003  0.453492254704119       7.532829770796889E-002
  -1.76802850173655       0.171068512420874       0.131439069427975     
 -0.516805196237454      -0.765752654154313       0.224056169650728     
  6.018881461746742E-003  0.331169800646189       0.416783389571082     
 -0.231540909137931      -0.106808761376136       0.130409546711551     
 -0.828744962159145      -1.279565129897499E-002 -0.114067729909596     
  0.183002309254653       0.412004948307155       0.117272565629463     
 -0.222361286685705       5.497959738970819E-002  0.208747998833110     
 -0.231512181412325       7.049086675636659E-002  0.583409015670237     
  0.214535334955037      -0.704919526487558      -0.269436032127179     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.78725411552599        26.4805913201045        11.4905142533540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.73024268071217       -2.25582221339522        1.15531839294944     
**************************************************
     Configuration num.    106
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.152614441024416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82628626962594       4.670358343153960E-002 -4.891230462154583E-002
  3.735429604111170E-012   7.79871570688048      -3.197149028944397E-002
 -4.142855937944513E-012  5.051648984647304E-012   7.77902530630830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95072495415570        2.63349326768889        7.10621381339399     
   3.18126005024621        2.75866082153669        3.24769018795739     
   6.96753080021637        6.50487250857354        7.10270304780923     
   3.14256135249347        6.67267526543341        3.27300571881792     
   3.08292107167358        6.50461346467461        7.23429695867889     
   7.03321216635765        6.61829229123847        3.07583122209252     
   2.85160374696738        2.56651888698806        7.06094905585160     
   7.02915471134860        2.87839743958072        3.12370993073126     
   4.99470297780729       0.694859049048147        5.18927274011609     
   1.06648012034696       0.739350812239046        1.29729791945165     
   1.02532658561615       0.722169299952393        5.16370832426899     
   4.98959540174766       0.705624059978709        1.28666206611249     
   4.96694228135970        4.64707276178821        5.19301175093269     
   1.18191814491567        4.69357291343439        1.29664744936145     
   1.06307948740271        4.60478038386171        5.19229467895706     
   5.00306426842144        4.62564660688286        1.27249714875160     
   4.65390671151774       0.823851449165904        7.11210371504607     
  0.674072989048351       0.882632905843077        3.18922202455138     
   1.43421348004966       0.583934805573867        7.12046508183221     
   5.16883361593670       0.458364622697026        3.19054334665558     
   6.93751813577807       0.525454891033160        5.52533721132657     
   3.00115423645078       0.848863870398313        1.69607565992485     
   2.98062833261875       0.834564216825678        4.68230951178553     
   6.97386649059629       0.688372857101141       0.878520402767528     
  0.854806196570743        4.68750633901231        7.17571710265654     
   4.71419831782292        4.64317777617376        3.19536623172943     
   5.29086997836768        4.55933235958338        7.13049139595075     
   1.30427008887817        4.52769658162645        3.26931620345086     
   3.07101092365823        4.27135597868360        5.35419947275800     
   7.01464815948207        4.73382433760255        1.41191216309799     
   6.95501630649104        4.82328182571130        4.85111436479722     
   3.15667742669764        4.49425786982406       0.938646763245238     
  0.946285903130747        2.69040524978872        5.28265838065680     
   5.14608812243501        2.66727116894031        1.34956986977433     
   1.35983891379163        6.53688024913321        5.02105625352942     
   5.16497390662487        6.54123648808839        1.14994752425633     
   4.69269257933928        6.54465661337725        5.29659010852084     
   1.30532601197856        6.59258445272774        1.39913877017428     
   1.02538933966390        2.69978156545914       0.987728141663572     
   5.20549838339937        2.68794261269854        5.07424332455462     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.256814752189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328751211648009       0.234993531484678      -0.158271528199547     
 -0.451185335030257      -0.207060640324829      -0.109100382384549     
 -7.968384549224154E-002 -3.773859845127254E-002 -3.497408790874494E-002
 -0.354463134956967      -0.308487064799222      -0.245363108358683     
 -0.155867566871693       0.239406032262305      -0.649600830097835     
  5.399423762738297E-002  3.217543908483832E-002  0.302705052405825     
  0.725540481590216       0.197745162685859       0.232723302234442     
 -0.296005010282821      -0.130195590509734       0.264314505906358     
 -0.550716394892625       0.295951440101181      -0.495598028315704     
  0.759262818692305       0.190900885119127      -0.197307693385686     
  0.863589268224859      -0.383012569436587      -0.230261055341097     
 -5.693171972613570E-002  0.595936286980398      -0.486512528972309     
  0.623839073279121      -0.828217075483308      -0.304482816944488     
 -0.375893925391070       -1.76040543918439       8.297519732710931E-002
  0.951413059215595       0.571996498606791       0.232095293454865     
   1.30360256650184      -0.593615956724359      -0.243534395927008     
 -0.137836041296413      -6.028948189633156E-002  7.821227899135803E-002
 -0.243445181975298      -0.105746130370553       0.650068062205036     
 -0.103985166483949      -0.335698409536829      -0.214580277231672     
  0.636983916583043       0.351953793796597       0.981652732844892     
 -7.755116573862877E-002  5.112057930837315E-002 -0.190533675895341     
  0.444254959344045      -0.177724547267653      -0.637751062849280     
  0.229229467056088       0.503267751297301       0.946970568594720     
 -0.387544569102599      -0.201327352398419       0.196680431331898     
  0.203146081609880       0.422481969367145       -1.12173768720968     
  0.352734811975148       0.613834260603537       0.512181147644057     
  0.130674205968008      -2.351783812135785E-002 -0.773412336311213     
  0.228846896607357      -0.283674380248246      -0.701990172979230     
 -0.581843502465537       0.439751041238640       0.280612183085477     
  0.157577144351455       8.945419071814902E-002  0.536243399574691     
 -0.466803586471916       0.446301808454376       2.478663054710294E-002
  -1.57074207423815       0.146983709220928       0.148304669946761     
 -0.533964496384892       -1.08712549153679       0.140839426341162     
  2.675475340556007E-002 -6.516042712361039E-002  0.327191573036219     
 -0.360177794179958       0.588305395934373       0.228091639651781     
 -0.762941339170094       0.483003157693025      -0.128397636235050     
  0.283717838312199       0.454972058501235       5.721507025638178E-002
 -0.231801265958741       0.613286707184833       0.196927099733705     
 -9.695478632096650E-002 -0.338561986208620       0.764893810007870     
  0.228509447834045      -0.640975821689354      -0.259096617634242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.79285143904468        30.5331406174935        13.7441946372066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.88212304188874       -1.66541370588488        3.02569931680322     
**************************************************
     Configuration num.    107
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.152614441024416E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82219292281140       4.446841908322691E-002 -5.888329841435287E-002
  3.744281961108719E-012   7.79725790374354      -3.356542685408345E-002
 -4.097133141375313E-012  4.976687350663684E-012   7.77560110075670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95557216697190        2.62786039003491        7.09956761046614     
   3.17566437388467        2.75968860709800        3.22801471145941     
   6.97273063851707        6.49805826905195        7.08793277579798     
   3.13248691308708        6.67498962014313        3.27861833870489     
   3.09063301517684        6.50024794672518        7.23558865313468     
   7.03866141768633        6.61145947976063        3.05918929509768     
   2.85453366782449        2.56863707444302        7.06267119145968     
   7.02558086348171        2.87322762068549        3.13065202211887     
   5.00216312283964       0.697824316412609        5.17777328945268     
   1.06268401586962       0.729322530837672        1.29977750444180     
   1.03085325119658       0.721253983265979        5.17031269371818     
   4.98264027427123       0.703341365046979        1.27503736426964     
   4.96185220309225        4.64565732571726        5.17666331420744     
   1.19015915577918        4.69747047956735        1.29281728134595     
   1.05934820397626        4.59990557012142        5.19602792373946     
   5.01233638141271        4.62618780638457        1.26226683214429     
   4.65360338559795       0.820772065235979        7.08377151453626     
  0.685463284877808       0.875552237500408        3.18146838753140     
   1.48043146983205       0.589469554414454        7.12019715727472     
   5.14360292960313       0.494043812410907        3.18807290801286     
   6.92614265917983       0.527865736650427        5.50944917824680     
   3.00870187299846       0.856545472788175        1.69930458738995     
   3.00920483887401       0.834392827299121        4.67913793764465     
   6.96366642502778       0.682761270590398       0.862215669716503     
  0.856787546311544        4.69952508541656        7.16531607846114     
   4.70921465298560        4.65511821106850        3.20919862512186     
   5.29683659086838        4.59222123325422        7.09568100532084     
   1.28815261629275        4.53080661035098        3.23218102812246     
   3.04542291518850        4.28283473492953        5.36980205664473     
   7.03422336643069        4.74288602480822        1.41788548277778     
   6.96349158094938        4.83999302188968        4.85168848700189     
   3.13214836858560        4.49097343212663       0.939743498534583     
  0.941578372883741        2.68102233008298        5.29378073140273     
   5.14287301609475        2.68013307986835        1.34892807175567     
   1.37303152025651        6.50437710824752        5.01710249668653     
   5.14434925645991        6.53426714620198        1.15378781622731     
   4.67167535973533        6.54866204251861        5.29456555085955     
   1.31916709335058        6.58209461624402        1.40200799073260     
  0.997205399258693        2.71343308486273       0.972538366787687     
   5.22083915573870        2.67874880709196        5.05844095006270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.280211748999     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453277080678399       0.282127727279310      -0.229324802887391     
 -0.405299251940194      -0.188510326266937       1.740347298934619E-002
 -0.154325437594904       3.991057060055873E-002 -7.843884935649052E-002
 -0.260803107248000      -0.303320819649990      -0.294448764674108     
 -0.131258443958796       0.222483341928506      -0.740804640142950     
 -6.322169824138053E-002  0.145881637318216       0.393104991255138     
  0.745204343405955       0.188833689128604       0.220498041082079     
 -0.272828373644502      -0.143616637763277       0.196334189014879     
 -0.736412985366195       0.196858250477838      -0.575193965017029     
  0.943150855636350       0.422778288291269      -0.402809673322759     
   1.00543770197395      -0.484484005304669      -0.345568707499346     
  3.754855439245812E-002  0.668783470554484      -0.458301753485617     
  0.512427471505776      -0.782154427308701      -0.196186929797653     
 -0.593952692494317       -1.97471516866897      -0.180863794665138     
   1.08173093870517       0.406442104478278      -7.516248189256465E-002
  0.831050690598854      -0.573466800241993      -0.189113324033384     
 -8.395344747226641E-002 -1.222185847901650E-002  0.309735261152075     
 -0.307693444731110      -9.828689470362535E-002  0.830808143781683     
 -0.370707138134129      -0.403269345144659      -0.134131790241428     
  0.912118352638596       0.171830353673784       0.904884966581830     
  0.136340593477266      -1.042237837339280E-002 -0.126730694262045     
  0.164033298028108      -0.190340914428383      -0.737853040905828     
 -8.849840069936128E-002  0.578740961823696       0.981013643141295     
 -0.218506675068068      -0.248199679130161       0.178510316989773     
  0.200970439524315       0.403133384346683      -0.974104201162271     
  0.313991606137056       0.513202989367709       7.643273128266589E-002
  0.148973155001809      -0.190227965333563      -0.245772633186841     
  0.295684020982587      -0.397864912041287      -6.353398677212612E-004
 -3.302032693149288E-003  0.367304719842935       0.122719667106690     
 -0.166879676744703       0.113004409751525       0.427509328118377     
 -0.867839439604350       0.407331931910277      -4.952352550711592E-002
 -0.842944817445571       0.107243872416492       0.146441761526356     
 -0.504099609832916      -0.992540834878814       6.626464492148156E-002
  8.468029295179289E-003 -0.326330010615200       0.193810891537147     
 -0.432571174550337        1.08449672464450       0.245283081780584     
 -0.691449185249950       0.715577029790650      -8.196566234738270E-002
  0.294264030037732       0.387136221466205       7.699774354592979E-003
 -0.246802879754712       0.909517416374362       0.162672417801045     
  5.796946954465797E-002 -0.629948591789880       0.864822035550148     
  0.206311107066635      -0.385009494749452      -0.229451988586155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.40502614693805        31.5794743343276        16.9582840872723     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87548034911849       -1.39121958530674        4.49551600754991     
**************************************************
     Configuration num.    108
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.176310837918174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81840787811030       4.049626748315178E-002 -6.860227710033290E-002
  3.742467134317937E-012   7.79726076727324      -3.555244303568487E-002
 -4.094606147370271E-012  4.981986076927502E-012   7.77400798825808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95959558273193        2.62223936856892        7.09423714438311     
   3.16829861386029        2.76169561120889        3.21037102665231     
   6.97862852343786        6.49048784415572        7.07328728770535     
   3.12206294741021        6.67687328207660        3.28335939696459     
   3.09800312229371        6.49686450415371        7.23689565044884     
   7.04409842124394        6.60502608808769        3.04563639813406     
   2.85978898354628        2.57112681773928        7.06667657636010     
   7.02062421856182        2.86661400478203        3.13831469721606     
   5.00906725186740       0.700406753898838        5.16649559527840     
   1.06021169729451       0.720022924014398        1.30180914539980     
   1.03974135441446       0.719829472892588        5.17765081097315     
   4.97569484625301       0.702823747327926        1.26120416226847     
   4.95887082941803        4.64262996247553        5.16113068933519     
   1.19626509288494        4.69668194461024        1.28891739805250     
   1.05715405548665        4.59748001528655        5.20029337846389     
   5.02387859239524        4.62559697570213        1.25131338102715     
   4.65000840657465       0.815095261652348        7.06307442333803     
  0.691384803973314       0.866793777759673        3.18903539713048     
   1.51860380600561       0.591592419764810        7.12048369865263     
   5.13396242377293       0.532274944687519        3.20023482054569     
   6.91639346821600       0.528372785794736        5.49131286591868     
   3.02372969926101       0.862039726262973        1.69177807688108     
   3.03734988209635       0.842342109263435        4.69404767025596     
   6.94588553743840       0.669088201370637       0.849476877436152     
  0.860160980772275        4.71990000465620        7.14048548509685     
   4.70724869496051        4.67076421802719        3.22371497305354     
   5.30200456618067        4.62146178940822        7.06081348301875     
   1.27492240021344        4.52603858793574        3.19863914929499     
   3.01645121835534        4.30201783302641        5.38807460013027     
   7.04975693577776        4.75449751272464        1.43169414257988     
   6.96198074909785        4.85757251413273        4.85399887642823     
   3.09422737609348        4.48944711569539       0.944952791740469     
  0.926613279669960        2.65870053975790        5.30787444757897     
   5.14208002622112        2.68259026048745        1.35263487931033     
   1.37969270435881        6.48845732468587        5.01942593349496     
   5.11469516034458        6.53839859991560        1.15563064478399     
   4.65600518461214        6.55660045773372        5.29428134779107     
   1.33219683467255        6.58644472420253        1.40694532259343     
  0.971058632350479        2.72088727660271       0.969895519749715     
   5.24135600672334        2.66432393081105        5.03877742860555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.340257638505     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543662360125152       0.316887014750316      -0.284958166854639     
 -0.363918575722020      -0.165498931096213       0.119685320987074     
 -0.207468401362205       0.117561973055653      -9.817455245632287E-002
 -0.175082286599559      -0.268519005106375      -0.314404508180076     
 -0.154419342691169       0.163576831516813      -0.797107680229132     
 -0.125891108995168       0.237387016500593       0.453967110258413     
  0.723020879177320       0.225432331066949       0.218580755797156     
 -0.215439888324506      -0.149260793898961       0.139015574538544     
 -0.829605894812776       0.120528432912780      -0.455705299143644     
  0.944598825932569       0.700386334763509      -0.452831974595020     
  0.948515405833951      -0.700024507933129      -0.350540610110801     
  0.174166741210536       0.652783017979788      -0.219619871204941     
  0.408289807825457      -0.619110336605115      -5.450851469090180E-002
  -1.00282723689362       -1.86572053446553      -0.534556073056029     
   1.03757993116199       0.190823377464565      -0.438374193559095     
  0.301855083965253      -0.428587796698722      -0.156509220106962     
 -3.507062577185881E-002  7.245721820779291E-002  0.497840240933585     
 -0.249740584928538      -9.485019338656088E-002  0.770116871380985     
 -0.612435008544148      -0.429071229182706      -7.999163732020867E-002
   1.03689335452595      -5.281149382299914E-003  0.436514666564410     
  0.464468955398765      -7.985502134344900E-002 -0.106316701669731     
 -0.192738446124556      -0.173192194146296      -0.695777388412189     
 -0.453639176127404       0.607653287387387       0.902882311185610     
  0.122649119243303      -0.235321401601691       0.172254967429444     
  0.130769393201804       0.304400496011016      -0.461260991693646     
  0.293102578794040       0.391546820276926      -0.536640766146884     
  0.100522933799579      -0.388119673600514       0.454204876063943     
  0.383235941516297      -0.447373281023251       0.658734990844202     
  0.463951089998768       0.214213570918106      -1.715602810780214E-002
 -0.545519556706378       9.828461421483693E-002  0.249535061348403     
 -0.928442518115910       0.333636201066356      -0.132761514988018     
  0.267480331257606      -3.202767342419549E-004  0.104586883619476     
 -0.428106458562702      -0.459445393073739       1.024896300946936E-002
 -1.514266961062414E-002 -0.326110129373149       4.639317200069366E-002
 -0.462887963141560        1.24147491967111       0.189370965620066     
 -0.633462445467328       0.646702637991468      -1.667580475050695E-002
  0.267805805226774       0.238830423477291      -5.736562832724142E-002
 -0.229372141147790       0.694090054093142       0.167298929195172     
  0.196367114111820      -0.682544051902383       0.836001554661877     
  0.155754653773652      -4.249420400617591E-002 -0.154654257558690     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.66203854543841        26.5274466769897        21.3809694115397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.14473734022945      -0.382307837162134        5.71676905742712     
**************************************************
     Configuration num.    109
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.176310837918174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80465310024348       0.152376006890547      -9.490855514348361E-002
  2.733179354704599E-012   7.89981153624826       3.655105574377492E-002
 -3.523778967007966E-012  4.850731970712206E-012   7.78641755780122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27290198631436        2.82135678105803        7.18373700155162     
   3.60839266818312        2.93843596944606        3.50323927236931     
   7.32267044900103        6.85721923249156        7.24464664299575     
   3.56039008774639        7.10800712169783        3.36665689142434     
   3.48877407230847        6.56015699884485        7.28577189399813     
   7.58014166293096        6.91841217302253        3.37371509320552     
   3.46804594930038        2.72393415857129        7.27449235927870     
   7.44991462906235        3.10650770195589        3.22506870754684     
   5.40854065096703       0.863992032043607        5.30934885531489     
   1.58435022846685       0.817923974812930        1.38839467022125     
   1.54930951827823       0.867891420541918        5.31634781015251     
   5.43703559507452       0.782466585433337        1.44560256934461     
   5.46711488290056        4.83618091280859        5.30036930003062     
   1.52858568242210        4.73720104565913        1.45345510140471     
   1.58523166186161        4.80739406214696        5.33766844366368     
   5.44436664646823        4.77061210350668        1.44349596963001     
   5.31148955649457       0.956152475373397        7.27945353858622     
   1.36252905502322       0.982506797435557        3.33675338619498     
   1.72095366361382       0.551157725348613        7.17032156662131     
   5.62969998480651       0.608459095094380        3.41444467550590     
   7.39885679635078       0.687922367978271        5.41364760579051     
   3.46957413767467        1.08297589812202        1.63292754575365     
   3.46763550882717        1.24037585426376        5.15658801511069     
   7.39757620392475       0.622429079631209        1.25651760106296     
   1.37059253353424        4.91096294552989        7.31309269102070     
   5.14395274297154        5.03330312651280        3.35311998152223     
   5.76909761524133        4.67271650606466        7.24951733053781     
   1.85574782437473        4.63050976538299        3.42802929480897     
   3.51348020953593        4.53186614807936        5.55232732643388     
   7.36751612253849        5.15480995114935        1.61631440619265     
   7.42024666799303        5.13737245312578        5.03437564852927     
   3.44742456849517        4.35793606359956        1.17540725465222     
   1.33520136022969        2.80435280563594        5.53808805903956     
   5.70646703465098        2.77317297302295        1.50258221088572     
   1.92981796796749        6.75117250949954        5.15850464140807     
   5.16443938560645        6.71120770232370        1.34345044366358     
   5.14604201579641        6.76721009477898        5.47654459752868     
   1.90168865280438        6.66787287805253        1.65029317271746     
   1.18690683871224        2.77946388719103        1.17142614676651     
   5.80752893186574        2.89290740234011        5.16300848272619     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.357412206889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374516510721028      -0.439860753891932      -0.101018324667734     
  6.457243597702451E-002  0.209074841025952      -0.878647166941611     
  8.121275696435662E-003 -0.364338283075414       2.018249232393278E-002
  7.987014871490734E-003  -1.10968535222524       0.344939771924370     
 -0.345305166883633       0.129779400287644       0.114900772171976     
 -3.875751949142107E-002  0.412223971372468      -0.261318750713219     
 -0.223256416603689      -0.347560879871003      -6.535159621923498E-002
  0.343418510476992      -0.586314690755715       0.499171791718728     
  0.893500518811545       9.273597506337901E-002  0.189833633874948     
  -1.31225246175556      -0.460927212372863      -0.203590887381713     
 -0.234265305278950      -0.488721320014271      -0.560749164092810     
  0.351765218047559       0.839238852384325      -0.271320167517825     
 -0.178296974962171       0.312478051870916      -0.266442143143337     
  0.449627057811403      -8.774640893507324E-002  2.171797124147772E-003
 -0.229843417522414      -0.595092881861040       0.607878351214441     
 -0.626986919166925       0.193537699604387      -0.278401051725593     
 -0.242270141907335       4.874423642775217E-004 -9.597190098817565E-002
  9.819974731601811E-003  0.246671210993724       0.223649354449283     
  0.215862034094165       6.312883521160891E-002   1.69265441148324     
 -0.130934492621595       0.400735819452184      -0.829337878006382     
  1.895758185050008E-002 -0.314186469627938       0.160207911128522     
  0.745628219065649       0.316766949199818       1.137552706056816E-002
  0.459839558426039      -0.439773934356383       2.513557311406034E-002
  0.284628120211689      -0.244405790783488      -0.246765712719824     
 -0.285703366014842       0.431092870700710      -0.475398213677002     
  0.122411489064438      -0.459832791440020       0.465920377708055     
 -0.436514697918001       0.382663790882331      -9.489403603466563E-004
 -0.592705531123274      -0.218707836778375      -0.592466207455537     
  0.638853661174670      -0.219798407934745       0.400652670067398     
  0.362295263365880      -7.579375669747715E-002  0.249856210415338     
 -7.629817859343344E-002  9.822708889889016E-002 -9.790823611787962E-002
  0.778754255077895       0.501027391708660       0.356086241849773     
 -0.244979742543540       0.384524584246403      -2.288260407510444E-002
 -9.888477967974225E-002  0.175984970419861       0.373727714129228     
 -0.472921043285634       0.212754440907172      -1.143219516627722E-002
 -0.111304384102213       0.501993888467208      -0.442778542024147     
  9.486617750502090E-002  0.655712847663003       0.269021100380754     
 -0.308084415368430       0.807002345500502      -0.241255229626655     
  0.375413597192907      -0.331584317728560       0.406423805262238     
 -0.426545467424490      -0.586621362400025      -0.478403282614068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.58607928812193       -22.9972717845672        2.91625874484366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8157681107353       -3.00882952489281        11.2226080952673     
**************************************************
     Configuration num.    110
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.176310837918174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80279647989426       0.143981044139366      -9.790792937308568E-002
  2.732722754183390E-012   7.90107864556834       3.431689639401528E-002
 -3.520120849161950E-012  4.854197329791715E-012   7.78672086511544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26769948466647        2.81301342253992        7.18107192175587     
   3.60580187774687        2.92687258943562        3.50061912637866     
   7.31589320923961        6.84191031707840        7.25338013637801     
   3.56258687143306        7.11434641831395        3.37280999171948     
   3.48191604682309        6.55361559071130        7.28466028179421     
   7.56738824973810        6.92845803970058        3.37197111915024     
   3.47421650290504        2.72866472770435        7.27883758773230     
   7.44968415873782        3.10236885088358        3.23524463263050     
   5.41237253997870       0.860316291888270        5.29858315603492     
   1.58506758060346       0.818146089604411        1.37740953468524     
   1.55921536523276       0.856663713027921        5.32112961594550     
   5.43915956500592       0.770345732460624        1.42676894154104     
   5.45920949878037        4.82193215969382        5.29186717056146     
   1.53399439147779        4.73374584930495        1.45749470420988     
   1.58298073795005        4.80333340655396        5.33180975041381     
   5.44893846411560        4.76590974983072        1.43108546386620     
   5.33376948806746       0.944609719592956        7.27100145098728     
   1.38274771940192        1.02055241656084        3.33815169492764     
   1.72764473254820       0.540390666899264        7.19145403072644     
   5.62846920228055       0.603382457269013        3.42400425807803     
   7.39784247584127       0.683409879976452        5.40162182892523     
   3.46696922093879        1.09659461165874        1.63621648355480     
   3.46945657820112        1.20992151847224        5.16521640583048     
   7.40396707604530       0.620104182045446        1.25033715439075     
   1.33879122294904        4.91206483659458        7.31188831272958     
   5.18532928728181        5.03022816913137        3.35167884839247     
   5.79925404742176        4.65835959988217        7.23567186178404     
   1.86330751451557        4.62838371569996        3.42889206653298     
   3.49503103161776        4.53265487263574        5.55095096851512     
   7.35900346161279        5.14227638704836        1.61179763239778     
   7.40848578474850        5.14393459433906        5.03589788929462     
   3.45794469564503        4.35035750326367        1.16158892293759     
   1.34115611596824        2.81390494006778        5.53804960041266     
   5.69228483355745        2.79403466998527        1.51109392350037     
   1.94747610599250        6.75429095404698        5.17830467843647     
   5.17203984732122        6.70856816291885        1.36166250987420     
   5.16766107730446        6.76884711304395        5.49067729468831     
   1.94438318338940        6.64857375908854        1.64688728013323     
   1.19709442393245        2.77957616770635        1.18087802147278     
   5.83007623176628        2.86328327778376        5.14994095117904     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.309856063202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.571637604464502      -0.483875661720559      -6.420981881331331E-002
  3.981208425808864E-002  0.180602634379088      -0.853105673535192     
  1.762679539086156E-002 -0.347605027019969      -0.140425957176858     
  2.915170809053241E-002  -1.14993808282122       0.332172855736084     
 -0.290360821393722       0.123188988293868       0.104106374457783     
  8.152302156549695E-003  0.287744614582290      -0.224845084050305     
 -0.246501975349315      -0.484652361698893      -0.162150576422077     
  0.366861911394071      -0.562109220473491       0.424043893741518     
  0.937265494543373      -4.984595044650177E-003  0.547471578815941     
  -1.17520503132514      -0.436420103254874       9.656631554442846E-002
 -0.447072100226191      -0.255407281023340      -0.416594139013321     
  0.285066082620881        1.06650381388105       0.104644478944059     
  3.400838782654331E-002  0.426762255669844      -0.193484034558800     
  0.346919993476826      -0.141270704019614      -0.100585223845447     
 -0.491452391702086      -0.477657150898744       0.756068762562430     
 -0.654745376687084       0.297934497093905      -0.193942367093565     
 -0.333306860498241       9.628479416639947E-002 -9.203610453506213E-002
 -3.562179928190265E-002  5.376572607489156E-002  0.191731672874615     
  0.154256773692348       0.109109165513730        1.33172127461343     
 -0.131188238357281       0.387724377812256       -1.27431811846917     
  0.202165258834201      -0.334628525235888       0.195397676081002     
  0.836389439190676       0.227448246308438      -4.958475278618344E-002
  0.578207925530989      -0.265199753040872      -8.321323303359779E-003
  0.277867270111714      -0.260343791106834      -0.188472352222578     
 -0.133431766980218       0.408446401189501      -0.415828962336371     
 -0.154052121675647      -0.494957123510863       0.352314755171536     
 -0.698668571968980       0.468051852766372       0.125407502015841     
 -0.579800254153262      -0.189922122826137      -0.650402953209784     
  0.998327089220511      -0.261438904565704       0.410399746936971     
  0.739387813730294      -1.417237033544059E-003  0.306966390483805     
  9.527846873426722E-002  4.535766073716876E-002 -0.157251834378969     
  0.601232680277582       0.638921805323184       0.429180894319777     
 -0.234753918151605       0.140984374101112       1.324462825360280E-002
 -2.959202103224257E-002 -0.258740637359083       0.296728793534630     
 -0.547357310654725       0.151433018673944      -0.127407446579445     
 -0.145916639789820       0.496685885810203      -0.565183975233784     
 -2.916691331142235E-002  0.355457690450044       0.252545195943447     
 -0.479288236476583        1.02640251171687      -0.246785200517809     
  0.303537656845224      -0.388099348412934       0.272658621295237     
 -0.607233649355687      -0.189560641230827      -0.419727026380354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.97136917984462       -25.6348467914586        4.55203734869846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.94150217009210       -2.15551559805378        10.9981418461609     
**************************************************
     Configuration num.    111
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.176310837918174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80080256555983       0.136099263452542      -0.102053180467792     
  2.773334980564605E-012   7.90098706883918       3.150454296857397E-002
 -3.356349047866128E-012  4.778809106988323E-012   7.78816343380277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26421484955970        2.80211815407152        7.17798125956082     
   3.60225084544933        2.91520698558717        3.49544660147409     
   7.30798998283482        6.82543381180348        7.26132149106855     
   3.56485631451308        7.11708201450212        3.37952318667874     
   3.47490389404921        6.54713786343166        7.28414887583970     
   7.55517019318518        6.93899430885467        3.36710914697753     
   3.47960973494291        2.73250900533995        7.28354976495472     
   7.45071981405846        3.09724492061856        3.24646100392431     
   5.41661868032075       0.856670730746895        5.28928010358493     
   1.58245494423101       0.817402513705378        1.36649905869989     
   1.56743069943361       0.844223447755751        5.32495617492948     
   5.44142963059489       0.761003984093149        1.40707564384012     
   5.45125109007779        4.80856739802063        5.28316366605867     
   1.54050570218277        4.72827979905935        1.46106192642433     
   1.57963097343558        4.79792996286657        5.32768096864734     
   5.45240336725815        4.76231693849056        1.41806921451979     
   5.35487915438657       0.937081694976502        7.25874520276976     
   1.40265129376347        1.05869640841933        3.34428370441426     
   1.73781446769416       0.532997239539910        7.23191446340326     
   5.62614505871948       0.603640770166686        3.41614041694060     
   7.39815563307840       0.674600811860844        5.39072336623139     
   3.47736536989891        1.11433567876327        1.63651586729854     
   3.47835746100240        1.17502298318455        5.17442733622911     
   7.41259265349401       0.617376555291591        1.23934264373672     
   1.30528562339817        4.92015719463845        7.30556644154319     
   5.22335837867673        5.02033702309383        3.35309377680196     
   5.82015198765767        4.65199056216462        7.22581329015677     
   1.86155179002089        4.61979019360024        3.41978511463089     
   3.48762383489433        4.52752005138755        5.55547517630785     
   7.36350899193973        5.12805518864772        1.61182035210296     
   7.39666113055502        5.15177275152071        5.03489165739094     
   3.47811011922615        4.35243013129854        1.15349889433564     
   1.34408173382400        2.82327391700156        5.53728685374830     
   5.67798595212226        2.81149098617832        1.52245126922266     
   1.95638050263880        6.76025471001278        5.19631650319620     
   5.17671574912901        6.71264998864334        1.36883742713299     
   5.19004332029825        6.77405373460109        5.50943410683598     
   1.97889912704763        6.64220527118870        1.63772396624886     
   1.21234519182428        2.77246614770563        1.19496863389438     
   5.84233592432257        2.82958618116348        5.12941255552197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.333401762146     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.708822870294939      -0.469155009442975      -3.428536694530778E-002
  2.612768219903198E-002  0.119185437488248      -0.821662688726862     
  2.492619756829887E-002 -0.339121163282979      -0.277810150431443     
  5.123375523074014E-002  -1.13331757119193       0.273546639367405     
 -0.249492256972518       0.119343793964911       8.637358091400063E-002
  3.910708103544765E-002  0.159492309293837      -0.195852270280889     
 -0.273348013437504      -0.592367066420895      -0.191174554261157     
  0.384193851080504      -0.525805433197081       0.336202330648978     
   1.00704132887233      -0.139775121862272       0.664592071382414     
 -0.799883083675985      -0.380769642004194       0.593738976618404     
 -0.530037646406477      -2.643866712144468E-002 -8.157799088576112E-002
  0.269537425229931        1.25663977043693       0.325006210700017     
  0.247842426563409       0.500647395537648      -7.265659310481060E-002
  0.334465264345896      -0.108188870462028      -0.267450657594744     
 -0.632013310098515      -0.311592443325956       0.752362604786258     
 -0.546716132330962       0.447496444720577      -4.260884471872584E-002
 -0.396437428591739       0.182200124441271      -2.273744665799111E-002
 -6.140873706927219E-002 -0.127577741644320       0.191539300738593     
  8.842768354843746E-002  0.149062607740602       0.464280548660950     
 -0.131694174276732       0.364130642318360       -1.35851572778822     
  0.339055136940867      -0.302764128200028       0.209433585452758     
  0.620240039765491       0.105391848090154      -8.777301263401860E-002
  0.532830432789805      -0.109625356695179      -2.044788881918395E-002
  0.225231137919004      -0.265517180054913      -0.121276471732901     
  6.258564376703475E-002  0.305306313662110      -0.237084185607142     
 -0.369402881119515      -0.440525819315902       0.180654279822588     
 -0.858955438404021       0.447499366079685       0.180952154099893     
 -0.515389554422017      -0.119488388268139      -0.515607774107066     
   1.08056843988361      -0.246291858782669       0.365022276235707     
  0.800177342588556       8.022716298440521E-002  0.293069834299248     
  0.268647318761700      -1.525783970024830E-002 -0.190291133755611     
  0.338240009804455       0.693628509491540       0.410094531512355     
 -0.223213517083919      -7.465812419864175E-002  6.448782559626602E-002
  8.310177018703389E-002 -0.571533966991348       0.189248747146205     
 -0.569676891609848      -1.274085221833497E-002 -0.233190082106760     
 -0.133145096977019       0.346468680042508      -0.593002565701220     
 -0.129824619842343       3.313576958769536E-002  0.183510612997043     
 -0.599347200375100        1.02933221936994      -0.209665559013131     
  0.193344525970554      -0.288718056191226       0.116533181819674     
 -0.711306142620456       0.261609279158323      -0.300929533117443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.65954294792428       -24.6914696066576        3.26466975447828     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.63528323765746      -0.650085013526930        10.7845890629726     
**************************************************
     Configuration num.    112
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.176310837918174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79901874543700       0.129227705121487      -0.106055887272234     
  2.795862220400632E-012   7.89973370365063       3.024644141338777E-002
 -3.251998987201321E-012  4.730906512861408E-012   7.78962888200226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26293739185075        2.79012445537619        7.17511556053223     
   3.59915354669173        2.90443989845385        3.48847706936903     
   7.29876694641938        6.80782382619464        7.26975876792702     
   3.56755412492342        7.11684655448658        3.38853276130715     
   3.46709308560806        6.54017193171716        7.28585054519921     
   7.54326342289740        6.95018783354944        3.36348636026316     
   3.48416502652474        2.73453077801405        7.28801732874225     
   7.45344111589535        3.09116083354413        3.25959996235389     
   5.42264163334011       0.851967881491757        5.28265761637999     
   1.57871747977053       0.816063200239483        1.35737703659905     
   1.57442456889074       0.831660192613125        5.32825612608948     
   5.44384048008194       0.756122217816191        1.38928928195657     
   5.44428800663333        4.79693296189063        5.27612707407722     
   1.54828477497258        4.72197349219389        1.46483629700506     
   1.57464424854244        4.79023139436471        5.32624756932783     
   5.45487964200641        4.76001338354030        1.40506145152977     
   5.37111042899722       0.935043121876028        7.24409288995222     
   1.41939888472379        1.09259473445329        3.35417208645713     
   1.75253218730440       0.530255501582574        7.27880492943989     
   5.61925354070702       0.611475099394470        3.38832645794543     
   7.40303261121968       0.661955261456070        5.38308074322456     
   3.50050676782199        1.13210759263096        1.63531710453120     
   3.49819735291817        1.13866362485342        5.18512777671433     
   7.42337276277487       0.612390750969644        1.22366890823574     
   1.27219380977605        4.93482334787067        7.29886271171405     
   5.25811034178691        5.00602264060485        3.35669822600784     
   5.82793701170598        4.65327220235681        7.22356603869850     
   1.85201941338037        4.60749578949746        3.40269707684479     
   3.49340345316292        4.51989308118443        5.56781812059189     
   7.38216465075279        5.11533622391724        1.61629924720423     
   7.38888795880368        5.16048846421831        5.03315344290372     
   3.50133316465621        4.36594023635961        1.15607443326816     
   1.34526845366198        2.83153393345316        5.53276304950357     
   5.66424754513779        2.82026853968441        1.53674498308390     
   1.95764499022219        6.76778760397314        5.21560047337978     
   5.17995348790916        6.72422753645365        1.36910771134182     
   5.21118520166794        6.77737383936644        5.53103462145995     
   2.00349977207909        6.64882660847641        1.62448786090052     
   1.23406560409638        2.76031894935987        1.21471375848600     
   5.84135510257309        2.79879849523556        5.10471014901437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.390138317976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.779757581267102      -0.404140202919449      -1.192053188170113E-002
  7.588217870467416E-003  5.881841736991045E-002 -0.746270153867520     
  3.390783219399647E-002 -0.310768927086257      -0.399022656458533     
  4.242114749699836E-002  -1.10360446912493       0.173898979517814     
 -0.214424591942766       0.130220926430757       6.516858121248746E-002
  7.278576968043876E-002  3.208887700769966E-002 -0.175867402804585     
 -0.292418570326497      -0.652440053492711      -0.170997372545206     
  0.391940007873090      -0.476470778864830       0.231652617006118     
   1.12683869659953      -0.324479698464393       0.503836819020392     
 -0.314785764594219      -0.337395979114572        1.29607700866227     
 -0.498224882356420       0.229172892621051       0.206857530751655     
  0.308948289928687        1.42213666727168       0.423262682427223     
  0.480692309944222       0.561430303275643       8.231242312236429E-002
  0.385197903819876       7.314035763410130E-003 -0.467627685549695     
 -0.589030620001967      -0.103313548477665       0.646698503532834     
 -0.314195572857603       0.591678426624685       0.209002880823194     
 -0.418991380867616       0.267914647481719       4.812112927284094E-002
 -6.281430695209439E-002 -0.304349272160782       0.159667550085612     
  6.754736159150343E-002  0.169553639129740      -0.589867662613483     
 -7.387834602423027E-002  0.304465756078868      -0.977400587856852     
  0.407613795840174      -0.224723494018199       0.198613509265564     
  0.159918051155512      -1.001235385344400E-002 -0.123598087699927     
  0.219533579458579       4.477915834339907E-002 -3.394963767274942E-002
  0.132619450250626      -0.233557025080886      -5.490817324469788E-002
  0.260682700159004       0.147821715269303      -5.969401059860595E-002
 -0.503305074314768      -0.346573143310961      -6.513886899505968E-002
 -0.912503642285862       0.336482862831910       0.189102621147819     
 -0.394606285099768      -4.053926810333726E-002 -0.169549225840297     
  0.866330698060936      -0.197656950880738       0.258749512134223     
  0.518982379722198       0.129304977665848       0.228874281392631     
  0.375226851906357      -9.048489531489862E-002 -0.195228063339200     
  9.133658750042156E-002  0.652236426793369       0.304156811042350     
 -0.204364105337227      -0.259279738209365       0.133427954670375     
  0.231810784783176      -0.649095856624910       5.607363537271769E-002
 -0.538242302181136      -0.261097693370977      -0.344663906473981     
 -8.813117521641961E-002  2.318060240566383E-003 -0.584355205827713     
 -0.203534125039759      -0.233252198905488       8.427172689434498E-002
 -0.685766936411597       0.877244163359423      -0.104963607183853     
  4.097631431305757E-002 -8.705554322576914E-002 -7.752106001369090E-002
 -0.705935050839648       0.683135899718872      -0.145120147005425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.65345214716928       -23.4200360433256        3.38765478939711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.46180983454920       0.136504549376835        10.3106837262345     
**************************************************
     Configuration num.    113
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185050510894215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84416572216206       9.131702996502654E-002 -0.132537889383640     
  2.674413969554666E-012   7.84643803251426       4.191564227785489E-003
 -3.468851375482881E-012  5.033424139070610E-012   7.78920477597817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52990666442383        2.96845367810433        7.18560726537867     
   3.80717616656069        2.92695625348393        3.24953238914833     
   7.72784304123396        6.96654929190331        7.12750338447566     
   3.76451863858676        6.65271813550738        3.33082141079789     
   3.56906017434149        6.70602975326208        7.27539455543593     
   7.63810232349935        6.93580435402705        3.37864405962004     
   3.57795037933610        2.68224439124248        7.29400640611244     
   7.62665098389551        2.96816543240889        3.32722633935200     
   5.63180047556067       0.957774381603492        5.26774546400457     
   1.72632942823668       0.848461669525436        1.40347471065518     
   1.74951833924093       0.941989078452016        5.29375030510437     
   5.63835882826213       0.838155246207859        1.35814661478721     
   5.72863794954159        4.84450350451779        5.35474208295103     
   1.74129620935115        4.79512687447541        1.39953169091401     
   1.74159214267097        4.83977200618823        5.34654538559565     
   5.66684600723166        4.84900534688425        1.32988015900108     
   5.45183083498888       0.906013613107685        7.25390494930918     
   1.47103393898745       0.938439319599939        3.38318176624892     
   1.97403244990831       0.623559042045236        7.29258273799957     
   5.87152593427252       0.817221262385209        3.31711628782731     
   7.61557393300842       0.996472610660987        5.43332343603222     
   3.61722972269330        1.15071351085024        1.66499123027121     
   3.70147005574918        1.14287277808274        5.05145227894999     
   7.59288733971356       0.749523552455000        1.18616581287493     
   1.43761284953213        5.08745484194999        7.31017682506665     
   5.45211279321395        4.70417107600112        3.39452130972464     
   6.16148114729347        5.03514545715351        7.23558617115926     
   2.07178148803411        4.62018511689551        3.33998678269798     
   3.73885610919453        4.68490573008237        5.69080648799607     
   7.63685802409800        4.93156573107569        1.68554579609403     
   7.65035998549134        4.99219680554610        4.94873617973149     
   3.69852191032307        4.63665513794242        1.13520556874116     
   1.57351841965644        2.86433515077572        5.44939523935184     
   5.85353852082990        2.87475080628033        1.26000026024631     
   1.86835652901837        6.81381658128421        4.98384181098515     
   5.31975789809080        6.77792885685983        1.40482349025471     
   5.52305493749144        6.80771849117540        5.36986893933356     
   1.97592422143835        6.69533707202306        1.58076124904758     
   1.53854896535750        2.82979200848287        1.12964730739479     
   5.75230238131448        2.90001415819853        5.36401244474840     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.311983098567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311472726010072      -0.347345608522550       8.961047664214121E-003
 -0.111190241088005      -0.123139969782510       0.585517734337139     
 -0.753322114988133       8.421274808223261E-002 -7.214309340468295E-002
 -0.198054981488587       0.382404795532376       0.430473159073988     
  0.953962346649444      -0.423960408875445      -0.252496916329667     
  0.180189862055173      -0.289816790809340      -0.485478528613295     
  0.325911151447764       0.365640320585388      -0.292023785112519     
 -3.956960824334509E-002 -1.176860959359793E-002 -0.224317796019855     
  0.119509475804509      -0.559142958900774       0.324405061299380     
 -0.554830411000336       0.156351266691735        1.50648584390793     
  0.248695784791463      -0.577014451000967      -0.144490524840388     
 -0.241298934149625        1.16330934291560       0.623307628033648     
  -1.06725730202294       0.321629483983223      -0.428187744822483     
 -0.410379798809719      -0.550986781010657       0.688863671751734     
  0.611750374408450      -0.392730781418456      -0.383657079067969     
  0.589396462666686      -8.542265545560111E-002  0.631610532175959     
 -0.439105137533839      -4.519118673837957E-002  -1.02758124228451     
 -0.233656855702538       0.646491071480410      -0.522287661958584     
 -0.148359767445855       0.314849578888773       -1.10658941969635     
 -4.934302880908519E-002  0.465357937591019       0.240552021215748     
  0.208637146804220      -0.523151895074102       0.213765457008427     
   1.02816745691966      -0.453618263970938      -0.422500494019421     
 -0.445030818596983      -0.220382121989616       2.386164828163820E-002
  0.156297979077436      -0.302841664646319      -0.251165535544409     
  0.236481361628701      -0.325789699935549      -0.963774111410875     
 -0.239378665894294       0.351607891637472      -0.803018771411169     
 -0.187904164599568      -0.305657917137847       0.307240879749784     
 -4.244308732440063E-002 -0.140086601548104       0.600941080077973     
 -0.102770283070883       0.141713242318397      -4.456268599940179E-003
  0.161970817131509       0.598196081670323       8.036722995084862E-002
 -6.142875416860407E-002  0.140140826000114      -2.734129895402284E-002
 -0.117085128688966      -0.194452401426259      -0.287608453524609     
  4.695229674032533E-002  0.595315090152713       0.522259774508254     
 -0.175667081937235      -0.137898840831462       0.329465308733456     
 -5.293158934966209E-002 -0.516115091678830       0.819502908027009     
  0.240567665889075      -0.345093266629331       7.563390250740815E-003
  0.127180074401837       0.292195571438814      -0.446830322540295     
 -0.137870083924005        1.12142651910634       0.158864003592053     
  0.162381929159141      -0.326522261617965       0.186198622581200     
  9.720395612588394E-002  6.056018853662356E-002 -0.141793195808638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.60781441766852       -4.38237436896642        10.4680423913876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4837136836532        1.57860092222538        15.3381142479351     
**************************************************
     Configuration num.    114
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185050510894215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84409064465138       9.397342847926614E-002 -0.131986826693710     
  2.692635700665238E-012   7.84709411130738       2.585541662895069E-003
 -3.514472406649909E-012  5.174081921480459E-012   7.78789558794222     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52953772479948        2.96356313153882        7.18471950041105     
   3.80563412853801        2.93152743283627        3.24709086628305     
   7.75437020178804        6.97256112508788        7.12523086119692     
   3.76541951069279        6.65636240293107        3.32810833797191     
   3.56605164076079        6.69933322817132        7.27750850553206     
   7.64188275199277        6.93787060267354        3.36157224500291     
   3.58137334727938        2.67628987956406        7.28898107264780     
   7.63076363439840        2.97343396521899        3.32984036832832     
   5.63335824483333       0.963362001666875        5.26946995996378     
   1.72599070271373       0.861953891504705        1.40709010173749     
   1.74469555466321       0.943949690552267        5.29646879349183     
   5.64695950988052       0.848074302679981        1.35467392474858     
   5.71871868890926        4.84397342398512        5.35350004457433     
   1.73343513346708        4.80204746822214        1.39936587754954     
   1.74809763826309        4.84452900602315        5.35353366980373     
   5.65835589848087        4.85908487294644        1.33755351861829     
   5.46173892498424       0.927813023445518        7.26213370618340     
   1.47765088329858       0.944741459974399        3.37670585604991     
   1.96770441580515       0.616867107672617        7.29325829389725     
   5.85805732610163       0.833990896226817        3.28991407112556     
   7.62625067221729       0.982757384146198        5.43176561811260     
   3.63828949843781        1.14600298285281        1.62802227697357     
   3.69043846871313        1.14849951910256        5.03992310134310     
   7.59051657955152       0.738740376689238        1.20403970478008     
   1.42659447497229        5.07784391927930        7.26974869956706     
   5.42983665551018        4.70565382740158        3.37704856102403     
   6.15672324934490        5.05309562013842        7.22236340820185     
   2.07649803652748        4.62704453026319        3.32544198810603     
   3.75004787467463        4.71968184110250        5.66107544166048     
   7.62035684821047        4.93324457901872        1.65742807247275     
   7.66472632231942        4.99595019979243        4.95261849755561     
   3.70518604169768        4.60855120577310        1.13545238291884     
   1.57086449784795        2.85581489588578        5.47062079387375     
   5.87241667599686        2.87426457649790        1.26491334993738     
   1.89097604960028        6.82379190643457        4.96854624334843     
   5.33115089985826        6.78019425827059        1.41540496902058     
   5.54783667451778        6.82145430480224        5.36679531414345     
   1.94891882716849        6.70910566633479        1.57330868172093     
   1.52091163831230        2.85109589036547        1.13243023248521     
   5.77511983612458        2.89772808971375        5.35351468311053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.319159534953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.257063055881215      -0.224072192786415       1.413445479432881E-002
 -0.134201150354943      -0.274853457441700       0.464661994921798     
 -0.929554308080591       4.378786796121531E-002 -4.688597333634100E-002
 -0.212521918189418       0.427751987491935       0.416475313716098     
   1.00092917115257      -0.327326080876439      -0.216115764490465     
  0.152545320248137      -0.258236255206398      -0.393313636275393     
  0.271576294982149       0.390195913728174      -0.291149501600506     
 -6.154234009992431E-002  1.515657661956613E-002 -0.258605238326967     
  0.105127086340030      -0.664498643593825       0.101997745279400     
 -0.442286905987978       0.178988997201590        1.41537147174878     
  0.372864939710195      -0.676097882643703      -0.302012782223379     
 -0.374387264798154        1.01541312479200       0.630967339742590     
 -0.723467852039587       0.492669757123118      -0.563635760427922     
 -0.420204988110552      -0.545170663363089       0.279340477696930     
  0.612668381615741      -0.469992557734078      -0.869133741873282     
  0.752522622771689      -0.286757736583599       0.317754677063825     
 -0.435634378967675      -7.590780741023770E-002  -1.40899211468915     
 -0.225642445014805       0.699063902072620      -0.336905362075037     
 -0.108264952795665       0.352505987466334       -1.14645940662966     
  3.156085540572241E-002  0.415160456946061       0.860219548902179     
 -1.778889416218564E-002 -0.491955553373605       0.160338245113468     
  0.663670860294596      -0.304098614122704      -0.280179895224267     
 -0.174053048700939      -0.193412523648360       0.117849888634453     
  0.338780960035064      -0.258415066620238      -0.324433642841391     
  0.436746339020359      -0.309134443947914      -0.105811133742144     
 -7.142978285418448E-002  0.375899354192304      -0.566136840525381     
 -0.216295155879856      -0.376451680983879       0.565121635466443     
 -0.107580883750833      -0.145992497768319       0.720318691582754     
 -0.245126348047420      -4.152937494608159E-002  9.661441171450399E-002
  0.346808560774258       0.657016192946367       0.196627155684236     
 -0.301447623261692       0.133882175307205      -0.185577683499408     
 -0.366161028930288      -9.064223618165916E-003 -0.354929167139423     
  7.851875888689518E-002  0.857988416513022       0.485136333825862     
 -0.204053842378588      -5.474061173969669E-002  0.311632108256629     
 -0.158802828143944      -0.644719147052584       0.867320227192775     
  0.162315475607339      -0.223678460987269      -7.474292838591538E-002
  6.401996581620351E-002  0.155070622447525      -0.485121772067606     
 -4.789492855705529E-004  0.997600496764170       0.141168463706108     
  0.283310237162538      -0.629700470488262       0.193764332658996     
  6.210638293817112E-004  0.265994807925299      -0.147255690593449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.95298816731161       -4.05514706918491        11.2732321306126     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7879505879612        2.54869226096161        14.3850128733076     
**************************************************
     Configuration num.    115
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185050510894215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84441325263414       9.599305392321117E-002 -0.130785775773104     
  2.721366232884535E-012   7.84855162214889       2.441161539886361E-003
 -3.607840095082508E-012  5.401904515425499E-012   7.78630840228794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53152431402365        2.95786652768802        7.18462750261593     
   3.80415835373201        2.93363228063415        3.24703960011031     
   7.77859291450027        6.97831588202171        7.12444404981092     
   3.76594077630836        6.66122409597456        3.32842212724060     
   3.56527170381572        6.69220804724771        7.27963543199301     
   7.64553248791534        6.93801175163746        3.34414787650353     
   3.58561455486904        2.67163491410036        7.28385327725334     
   7.63443505114178        2.97850766863177        3.33338948814761     
   5.63503132145096       0.967213054269226        5.27081835973221     
   1.72376892846757       0.875551866864894        1.41320977332230     
   1.74057344678823       0.944375573489189        5.29813832067047     
   5.65508784078452       0.858723086312122        1.35305736954307     
   5.70844244857324        4.84492330924127        5.35142984080737     
   1.72594127626474        4.80912051734486        1.40171313748446     
   1.75645461525958        4.84895222607587        5.35831393651094     
   5.65230881877516        4.86747765977873        1.34682576175993     
   5.46644393813598       0.945950584576962        7.25162338559899     
   1.48397897029788       0.962534994131658        3.36143353785807     
   1.95946534805444       0.612821418616993        7.27811810882355     
   5.84365876919297       0.856488682148853        3.27697228921792     
   7.63640168744773       0.960983115887819        5.43233531174761     
   3.66894631971728        1.13665262039633        1.58914543593899     
   3.67783792535253        1.14971242290922        5.02952918307441     
   7.59367320096222       0.723205237707528        1.21728062411473     
   1.41975626117351        5.06125397248571        7.22766467051802     
   5.40877934965757        4.71340539210744        3.35166230648644     
   6.14382559134578        5.06340219803820        7.22067719965534     
   2.07640938411671        4.63448375206741        3.32512139375013     
   3.75639010857347        4.75445037869047        5.63310505176115     
   7.60660591471156        4.94277849594214        1.63545862832638     
   7.67439141885386        5.00102107718104        4.95386101806615     
   3.71258894724487        4.57962070474668        1.13200618882146     
   1.57118421262828        2.85839220456492        5.49868707068747     
   5.88799253205898        2.87406945372011        1.27679543700796     
   1.91104016879064        6.82814423867291        4.96879222530576     
   5.34749710031702        6.77950643255911        1.42365555414892     
   5.57020713413806        6.83880469327637        5.35707804508471     
   1.92217613171819        6.73880297872849        1.56731479177865     
   1.50517536408491        2.86321981578788        1.14116112652813     
   5.79664114616469        2.89955777591600        5.34142983862749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.369950772685     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.195122941649142      -0.117355829247314      -5.246145939024800E-003
 -0.155007717069774      -0.401524596847037       0.350271336827827     
  -1.07284671335501      -5.711991744296088E-002 -3.519816743596622E-002
 -0.221827470879566       0.477908584576174       0.396257931170400     
   1.01446298417113      -0.197921523336240      -0.184697716266146     
  0.129206447667027      -0.209022344708886      -0.271376959462710     
  0.207741621915936       0.384733612619526      -0.306335036614063     
 -7.971961951627163E-002  5.726462215388230E-002 -0.262992107469843     
  6.537969699630000E-002 -0.657350343546004      -8.489157232799358E-002
 -0.179861811963066       0.212226948926942        1.03439538177321     
  0.451096762631455      -0.644519870397572      -0.512044640885274     
 -0.403664860093641       0.838838536622604       0.442776286430635     
 -0.358638071668741       0.686895377920266      -0.648025699990050     
 -0.373437474421558      -0.451732702561024       1.218069129345738E-004
  0.547433636323941      -0.553070723142963       -1.41528545416580     
  0.814382752397839      -0.475048250047096       4.534689319488325E-002
 -0.368123968828347      -0.103047747222685       -1.25209881960137     
 -0.207643582272781       0.688792807136469       1.450153585346940E-002
 -5.249840718746220E-002  0.382074867461005      -0.843396139992569     
  0.127108825366799       0.333612365868739        1.10188590375700     
 -0.246534570786070      -0.398529212245563       8.375786688519511E-002
  0.124857276919908      -0.160245370220384      -0.128064813186908     
  0.125797006930493      -0.144961196674607       0.173901848711831     
  0.390294889887418      -0.180002734104396      -0.378594373570989     
  0.513726542794994      -0.216507907990047       0.904289441082479     
  5.802237168162858E-002  0.364945392216279      -0.161399847525330     
 -0.210214331951082      -0.403274322874225       0.519834733266714     
 -0.139595452342544      -0.132083162760419       0.605858028035647     
 -0.334078410832671      -0.199787757142247       0.184971711732140     
  0.516039460456503       0.663437905503601       0.275281562767612     
 -0.448357825831539       0.123056272403646      -0.300321303920662     
 -0.584574802884222       0.175937270244758      -0.363231843139836     
  8.574329200886625E-002  0.817858067049505       0.405523911427482     
 -0.181050015475438      -5.339606998239001E-003  0.263209941239676     
 -0.245310390228008      -0.601338414576790       0.799883609444097     
  7.787157152128175E-002 -3.121504380111857E-002 -0.104455550906089     
  7.991863772943700E-004 -6.424043943107204E-002 -0.481558947062500     
  0.131556862275793       0.522376714970092       9.787171257561597E-002
  0.380363391306201      -0.703181076982692       0.205893235202956     
 -8.799175479865821E-002  0.371954279681762      -0.166348326805874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.84889129409552       -5.14024266217278        12.2114733283578     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.1030259910255        2.76346378509669        12.1722072605922     
**************************************************
     Configuration num.    116
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185050510894215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83180398069982      -1.641553802508918E-002 -2.591609805947091E-002
  2.733562622777378E-012   7.84895880213529       6.245610928697448E-003
 -4.022465607958230E-012  5.886409607457862E-012   7.79920702661596     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71126091391546        2.69152350213797        7.27649459758960     
   3.98190462641859        2.91374669190835        3.29464538514651     
   7.74959262573229        6.67457708186894        7.15197497432243     
   3.85523312029350        6.95055218834946        3.31800520628991     
   3.85001780356171        6.79627140031257        7.30091396210588     
   7.81177342974182        6.84984913341667        3.15224116133869     
   3.84141867996894        2.80643304344284        7.22197523760575     
  7.674922096862272E-002   2.90579101432699        3.37792064592753     
   5.84584032140072       0.881855984650824        5.25277060322741     
   1.90266888367647       0.834915494020434        1.32265495486981     
   1.83727509060075       0.856608688843817        5.26373291397918     
   5.80627089524569       0.886144891037930        1.34279237079067     
   5.87023305295356        4.87582321910368        5.17210906846472     
   1.92626129663283        4.78714752703414        1.33214992664228     
   1.92704516145455        4.78309789980239        5.20216289858858     
   5.84574169704769        4.82737105344471        1.35884402385071     
   5.67206057610390        1.19275292214423        7.20333917835539     
   1.56800973543464        1.10231143082809        3.25711569348622     
   2.19849449767459       0.873496101481854        7.21190721181675     
   5.94047411799072       0.631760261823751        3.20109828012271     
   7.75703417927612       0.769680230993996        5.57296573544346     
   3.80685847042571        1.13255597180949        1.63245237996634     
   3.86534724878701        1.10107322877640        5.05383325953747     
   7.81422250228528       0.499506733117548        1.00853746370250     
   1.67140125601260        5.02253381850631        7.18474845299703     
   5.40177584620050        5.05898538389829        3.26585822002607     
   6.12347771173841        4.55910468842588        7.13780133208909     
   2.34204185290323        4.74060242079343        3.27433358663242     
   3.90949419443194        4.59790637334047        5.52815829678024     
   7.77853131884705        4.96857262000209        1.75527468923627     
  1.187316830896276E-002   5.07181154530794        4.84871860019275     
   3.85356494594960        4.55749032279154        1.08317689406364     
   1.71608748162329        2.85590320579059        5.29037677127169     
   6.21910701417465        2.82085487909754        1.51674401348628     
   2.16260227405543        6.78677973247717        5.17772486723423     
   5.65072654096971        6.71395153926496        1.10990122689024     
   5.67424518839826        6.84564020437154        5.47463328946693     
   2.23204921211119        6.71486231380170        1.43363322905670     
   1.54573291069171        2.80357889824603        1.25924902150163     
   6.08682713658846        2.84045906618823        4.90137450271532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.263137681937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217558329617427       0.293882105344777      -0.503927252946009     
  2.455051959447291E-002  6.324090419178779E-002  0.350840777950854     
 -0.257513042049633      -0.395575548893827      -0.318426575630024     
  2.122982311502823E-002 -0.210463707271344       0.208432576372082     
 -0.264945301213422      -0.478062634773211      -0.856235450325118     
  0.117181088589170       0.372813879815503       0.456703794445419     
 -0.143429772830274       5.729596818531147E-002 -0.468980935748960     
 -0.331594990467777       0.572319103742741      -0.509181661777753     
 -0.471439739630720        1.00667233614889      -0.660795758701872     
 -0.480228255433810       0.896404240071316       0.414477328062390     
   1.17590877455807       0.967918741869042      -0.286735141878494     
  0.517080379836155      -0.122746990012296      -0.933508601686297     
 -0.385652439989347      -0.846399059680963       0.533783972116534     
 -0.372471755011716      -0.578030997952019       0.510196345474838     
  0.629806252314319       0.773967978200704       0.234421922803374     
 -0.247610581301134       -1.33306520804359      -0.417717981393306     
 -0.377041420614625      -0.320396688214480      -0.495283244867281     
  0.426823402189577       -1.30620427474447       0.585500335347314     
  0.107351927043028      -0.371819698700045      -0.347205111268570     
  0.428977773514522      -0.217164591405985        2.06724656682519     
  0.234608644729367      -0.406793279138661      -0.300178601820330     
  0.813786743911100       6.177768893291632E-002 -0.306651764569876     
 -0.128871158027523      -2.563221606992356E-002 -0.173886041276110     
 -0.519661197498236       0.263604979752377       0.404594075639666     
 -0.112926967274083      -0.499270105173434       2.424010048653802E-002
  0.534232882252561      -6.891224418798667E-002  0.194993763599349     
  0.243997734810956       0.404370468635156       0.189445098445246     
 -0.476473108897045      -8.728385108384631E-002  3.240548761712991E-002
 -5.205989793623841E-002  0.151703309947870       2.537659922575485E-002
  0.463684050986852       3.945284704931797E-002 -0.667793048892647     
 -0.529697950325534      -4.257362818815000E-003  0.292700896285516     
  0.513335040961965      -7.938179214097546E-002 -0.267286232730992     
  4.334145695670705E-002 -4.622881743000819E-002  0.495172702768186     
 -0.775022202659784       0.234231783611444       0.222867116210707     
 -0.275352617928532      -0.271023607904383      -0.170528662924681     
 -1.726154711742008E-002   1.01473670961766      -7.550775589543816E-002
 -0.158188322750252       -1.28691891870735       0.214564617220463     
 -0.252397238503723       0.743498688895856       0.182602408545108     
  0.578739085055365       0.352543224423376      -0.143812715682615     
 -0.462393277961612       0.686221235647112       0.265192691646338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.31006586798575       -9.84007484595053        4.80883487521244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20400059512891       0.324586125763403        5.72122610650607     
**************************************************
     Configuration num.    117
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185050510894215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83338846031695      -1.902950314233466E-002 -1.733550392001520E-002
  2.723235334340277E-012   7.84755313918202       1.304791543946703E-002
 -3.959403772946201E-012  5.977417918628857E-012   7.80147556391325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71432773176378        2.68804399102837        7.29050177790509     
   3.98625599469295        2.90305424325036        3.29875090479957     
   7.75771584479311        6.66961549420409        7.17494410305165     
   3.86296172556148        6.95962577067015        3.33555355539139     
   3.84683827669357        6.78807837508703        7.29039800355752     
   7.80568867427173        6.84905231881357        3.14988385210445     
   3.83644212855898        2.80890395977523        7.24089129848815     
  9.370009934293917E-002   2.90536859284296        3.37069570698729     
   5.84506004073689       0.885782730697055        5.26741080263671     
   1.89651738161215       0.833282357259355        1.32332105702724     
   1.84422402828135       0.857387040405936        5.26721661824135     
   5.81609486774852       0.892285299574082        1.35159875143030     
   5.86335653772633        4.86843039444314        5.18886310048839     
   1.93755031177375        4.78878384456618        1.33374452763771     
   1.93295335642956        4.79479707550341        5.21947447957343     
   5.85351517247212        4.82398307225997        1.36785494224604     
   5.65154519987713        1.19506241303509        7.24295298744154     
   1.54925318560336        1.09922397803168        3.24296657859141     
   2.20750047928234       0.854598763958909        7.20850247426150     
   5.93682171496861       0.629474441632797        3.20650176917805     
   7.75301844784058       0.775244603218308        5.61944759619027     
   3.82022510414826        1.12101361218677        1.65328157537773     
   3.84163872132965        1.11529606619763        5.07201809071110     
  6.009260880205890E-003  0.522659610137201        1.01297431160090     
   1.67011738770760        5.02183756607088        7.15485241213972     
   5.42847836815729        5.04297574073921        3.27211727170349     
   6.13757454904059        4.56179864591929        7.16763353905098     
   2.33823156641042        4.73757017793098        3.29025753199089     
   3.90641474257300        4.59900648015355        5.52034855072808     
   7.77469873225922        4.96847747515923        1.80136888596687     
  3.718603975625608E-002   5.09996259512954        4.85796113795144     
   3.86239352723413        4.55679498483111        1.06963267576270     
   1.73816535040954        2.84272492469053        5.32240102245932     
   6.21390843193788        2.81518184995627        1.53004988935243     
   2.16665764992076        6.78782983339121        5.16337273255172     
   5.63193909237144        6.71752924521107        1.10911530718092     
   5.65872340949956        6.83557794005450        5.51766632308594     
   2.24146908931273        6.70258496814196        1.42467744990590     
   1.56417260359434        2.82431657372093        1.25121430615234     
   6.12357256930833        2.83327770825888        4.93766821068553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.194822946745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212092411978458       0.329900380847880      -0.576711520580962     
  2.104295687462919E-002  0.185014767494734       0.392809483240961     
 -0.348236140682728      -0.441706070906090      -0.454563240506563     
  4.026191487608167E-002 -0.345449801069622       0.100599595659270     
 -0.216237278911944      -0.439696461079788      -0.735618518905439     
  0.147436862575361       0.386775698468886       0.652657955383312     
 -0.201206907881190      -1.245634688633184E-003 -0.576226536496860     
 -0.414178109696487       0.770533679741870      -0.326355355686852     
 -0.468890740398515       0.775706253356988      -0.438292023413216     
  0.101254347604801       0.870248686905995       0.203717486019244     
  0.763234875638574       0.938966545435289      -0.240462916047625     
  0.454511705575293      -0.357780034232215      -0.863034038870647     
 -4.074167644646656E-002 -0.808463526985840       0.533526250359769     
 -0.527844739710014      -0.525424163943976       0.516830008037525     
  0.579422648295035       0.395569465019685      -0.125291966460128     
 -0.313259467901857       -1.16643412054616      -0.380190771049657     
 -0.286975657412783      -0.342489080838816      -0.954347109126939     
  0.519918033166772       -1.31759177895151       0.851352276851055     
  0.115808448617318      -0.317264335552257      -0.219414818326357     
  0.468084282258170      -0.189285212447906        2.23523875384533     
  0.329027190924455      -0.471256368976160      -0.442367736645325     
  0.575150698781134       8.826057692672162E-002 -0.334460088338017     
  0.276533419272465      -8.967602846326141E-002 -0.280030055444746     
 -0.963609870727416       0.290463020386486       0.524610950591705     
 -6.748639811471820E-002 -0.482523342742695       0.707327351295047     
  0.404165541979650       4.366653124055192E-002  0.364518702337630     
  0.170957862281996       0.390720997106772      -4.970490331741066E-002
 -0.370312642998368      -0.133491192858070      -0.251921426367907     
  0.122354269880935       8.419664081670407E-002  0.129032514907541     
  0.621684924411152      -5.466373592676779E-002 -0.917409426985197     
 -0.894021580855926      -8.717793159132771E-002  0.314238935728434     
  0.464728833358315      -5.019122645711090E-002 -0.185915322843662     
 -8.819163039079427E-002  0.336756434085526       0.328472323038166     
 -0.639187725122798       0.354653258921291       0.266104826083561     
 -0.251870788396103      -0.276395160129728      -0.138361433459588     
  0.142763132245974       0.896948325817616       4.965160975126906E-002
 -0.108431554683361       -1.12079258468162       5.224797773150223E-002
 -0.328497817086447        1.00037937121151       0.249392648518524     
  0.568939574437529       2.255760634914304E-002 -0.143756859400531     
 -0.567478427228054       0.851378455795201       0.161796750307284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.71294076057863       -8.66227179684561        4.62260684854825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.28164070835227        1.53829717789332        3.40358640576620     
**************************************************
     Configuration num.    118
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201843893848626E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83527056559068      -2.337779640776425E-002 -7.779549361680220E-003
  2.718025701522169E-012   7.84714990619185       1.993310056097915E-002
 -3.961338815948889E-012  5.982036028581153E-012   7.80403467033559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71687083236426        2.68419029654603        7.30444174710707     
   3.99114150986250        2.89288484440769        3.30476663916307     
   7.76487396318937        6.66134784531917        7.19686550024042     
   3.87045572977852        6.96680277383015        3.35372973373341     
   3.84419671333865        6.77876313603682        7.27920832070191     
   7.80124075986570        6.84855810396609        3.15081997249335     
   3.83106792708363        2.81129942013461        7.25899144030086     
  0.109786178114634        2.90681374353226        3.36293530816470     
   5.84458018890821       0.890534341381395        5.28227181101054     
   1.89035086491051       0.833346194777680        1.32431765639960     
   1.85327602558092       0.861465590258855        5.27098889284213     
   5.82779525013050       0.896806935350591        1.35940792935461     
   5.85679686063490        4.85819637739420        5.20784525310473     
   1.94817929897595        4.78955120788915        1.33756557703588     
   1.93853637779431        4.80770001024368        5.23668281619975     
   5.86049075358480        4.81723537235980        1.37727427196779     
   5.62756258304300        1.19445804353272        7.27114628382878     
   1.53996899403499        1.07810290882402        3.24273112058721     
   2.21845472142711       0.829676495714324        7.20177627408265     
   5.93888252416108       0.624218655034855        3.24335812999165     
   7.75509080581466       0.773319067663372        5.65995006646319     
   3.84306851097244        1.10731228019369        1.66633234884288     
   3.82278591335980        1.12731305803627        5.08827762318156     
  1.193422638758315E-002  0.535172701697634       0.999314003064263     
   1.66772869731256        5.01060461719373        7.13492757652493     
   5.46160684680817        5.02798182408403        3.28560420648302     
   6.15678452525911        4.57087402088824        7.19934726177864     
   2.33020452841168        4.73264540452819        3.30479487463409     
   3.90814831710454        4.60043083947373        5.51452840159836     
   7.77730708339010        4.96548966537124        1.83310903260000     
  4.919340873176313E-002   5.12750896286873        4.87497393864644     
   3.87707802604164        4.55453402008146        1.05651992698253     
   1.75855347209018        2.83430436321859        5.36097534315839     
   6.19901197021193        2.81170619619405        1.54756415680524     
   2.16934462690088        6.78503217365864        5.14455552596482     
   5.61438321422795        6.73335450120986        1.11084453493050     
   5.64367189603199        6.81126951962739        5.55947024147743     
   2.24915775870423        6.70416406618658        1.41845201860707     
   1.59079455817902        2.84547864697283        1.23759385302523     
   6.15374398077155        2.83755827990555        4.97646728022527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.255353134376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.193857641773559       0.344119973652383      -0.598563228918388     
  4.365364272868559E-002  0.251571266838534       0.371342577729257     
 -0.414723205602061      -0.426791087967887      -0.497493048117084     
  9.987020641108711E-002 -0.421006311056192      -5.275533169999769E-002
 -0.160802314697617      -0.379224739860499      -0.546485221317045     
  0.137252872795334       0.378103797533947       0.789459645545224     
 -0.251259111122671      -0.109096261435010      -0.646700217533152     
 -0.463826409128465       0.832987240450261      -0.177041318907230     
 -0.462067258626692       0.382617442541399      -0.178410044844826     
  0.644680046702588       0.845994676635796       6.494115379910756E-003
  0.414787128310790       0.765047574846036      -0.175152560033038     
  0.330544360532342      -0.625291260589097      -0.447070288159113     
  0.257125128285708      -0.711689122126892       0.537310991954823     
 -0.546430321518401      -0.305799085020268       0.536433021903651     
  0.490243618045394       8.604369492925226E-002 -0.529252833364922     
 -0.354729781770871      -0.773948157584377      -0.306338703015381     
 -0.174070919166907      -0.303073111090150       -1.17102011416088     
  0.529865884965023       -1.12228470839191       0.879969231273433     
  6.200888094737052E-002 -0.249588245617815       1.886630160315342E-002
  0.488958835871775      -9.437372555703116E-002   1.74694078548177     
  0.301090809265055      -0.489357927531758      -0.575659954972623     
  0.202560894871846       0.131713431841278      -0.288660077469996     
  0.651477665368680      -0.139764160146269      -0.369353591415384     
  -1.10594098291535       0.313755255839927       0.573210902945233     
 -4.334448006270149E-002 -0.395686495389498        1.25759383668459     
  0.241042967317378       0.127554566792963       0.410565635761063     
  9.134587150457449E-002  0.310116670728973      -0.263885732729894     
 -0.263278721754125      -0.199229069112195      -0.453854744931091     
  0.166629750293042       2.093827464786552E-003  0.227416850284122     
  0.723184450916038      -0.131381608090033       -1.10180563113175     
  -1.00865414882556      -0.174520526723816       0.305604504411217     
  0.317676603642537       5.394950540721717E-002 -6.097013799890593E-002
 -0.222738700871237       0.581378588529436       0.148359287679772     
 -0.463668934392431       0.464105050164493       0.307795549450491     
 -0.242237344618124      -0.153837973534836      -3.795351189460128E-002
  0.302800235925578       0.522791455803087       0.205557077663807     
 -9.221757674595060E-004 -0.592634665395852      -0.146696440752912     
 -0.408765716141644       0.964209756116372       0.291773354336809     
  0.490865359824067      -0.326291862551610      -7.568880366499819E-002
 -0.592248619583886       0.761404805049757       8.679643504260719E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.98032388082044       -9.93974475324621        1.78931568619057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.32788307026509        3.77838858131841       0.368435572437182     
**************************************************
     Configuration num.    119
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201843893848626E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82102075933276       9.008496204939664E-002 -9.035752846979438E-002
  2.851299291855875E-012   7.83112277431805      -8.019083016040209E-002
 -4.117416799009421E-012  5.899228273003189E-012   7.82449314023614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.155907089340930E-003   2.91031684088826        7.08627668528787     
   4.09878607277138        3.00153237058802        3.06482572219591     
  2.579826730915831E-002   6.95076109673759        7.12901048706292     
   4.13293353224598        6.98977360248884        3.01439372131987     
   3.99476847119764        6.78715904454090        7.14147265832668     
  0.381222369391267        6.95149899863382        3.27298769449366     
   4.04791858227981        2.92175738827866        7.07583289892079     
  0.186760851235979        2.95204437990514        3.26354335982423     
   5.95564190435295        1.02528450538326        5.13141646124511     
   2.09140008644542        1.02682911689217        1.16801303213445     
   2.07752178411372        1.00049985252159        5.18057319437457     
   5.96044418420819        1.11271994786198        1.23870489159415     
   5.99534924008653        5.02202019399880        5.09576707449726     
   2.04349016076095        4.88598175168895        1.13406913202177     
   2.12046982496335        4.90655543624435        5.16956295676392     
   6.00973555389433        5.00657040052786        1.17405939013152     
   5.82451479244690        1.15214642497834        7.17627215864941     
   1.97963202317732        1.22326645698199        3.16843919728058     
   2.43675116368753       0.914427213460408        7.09217556024722     
   6.09607901007120       0.923906715538041        3.18167605574549     
  0.146107225824687       0.835865619869760        5.34824703614765     
   3.97981739852045        1.40090456476443        1.26895368508470     
   4.02857260308844        1.19858585166060        4.88367585984146     
  0.137739136898441       0.896122539437314        1.13429543880285     
   1.91502199573732        5.33583704605072        7.08982813511316     
   5.65286771362656        5.01919455822341        3.14845891908819     
   6.22926684883935        4.93776058384142        7.00431584940178     
   2.26464591569453        4.73625328591227        3.17017724698292     
   3.98980548464688        4.76424578538122        5.45194681414766     
  0.149531413369436        5.31779669207788        1.22062561128780     
  0.148699553899808        5.05704612011084        4.82141438547857     
   4.09991592257182        4.72692994126312        1.06909311031966     
   1.88112569042033        2.96222223820870        5.43571273749066     
   6.22503204007816        3.03630188887782        1.25156513139449     
   2.31296046882401        6.89146425237515        4.93032243912024     
   5.83333085229183        6.98997619714787        1.01668458445908     
   5.84097385552836        6.94070590161044        5.19645428905192     
   2.41981897583865        6.81903281695083        1.33968160204434     
   1.79954415586045        2.96454087576616       0.840260248559819     
   6.15546593622449        2.97837999861147        4.84343659991911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.060716534539     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.180905932025398      -3.501289125565765E-002 -0.132167732871651     
 -2.090865717739293E-002  0.472123443883304       0.697221619736053     
 -6.393937404747588E-002 -0.407287604372396      -2.812498634910604E-002
 -0.159228599477676      -0.120514026445803       0.632921757954289     
  0.106111396120039       5.801106049704304E-002 -0.478587815927337     
 -0.364413094002238      -0.142001965375706      -0.774540690866614     
 -0.247055290938355       4.260730743657175E-002 -0.104113299190723     
 -4.027152141207591E-002  0.258088415019442      -0.219771614199323     
  3.529652265361534E-002  0.541553528964926      -6.016321242125096E-003
 -0.495109537808300      -0.103526097524950       0.746927145389215     
   1.23217028282623       0.612564918579256      -0.204601320303117     
  0.566551610563537      -0.410758942052450       0.351956840720695     
 -0.422788990224515      -0.894860589981953      -0.920218203356414     
  0.814621934017908       0.503113441258959        1.26180301409741     
 -0.916675341630611       0.337226546566371      -0.702954846906808     
  0.528659945551300       3.817622444732026E-002  0.197599820098114     
  7.725331367016353E-002  0.176963278379161       -1.99100701747648     
 -0.284668455872511      -7.642705976117325E-002  0.110683614387844     
 -0.423834363814040      -0.642487489652483      -0.376881115247459     
  0.343701404566423      -0.218056092061810       3.210155294664175E-003
 -0.400868294095937      -0.104118763368480       0.199424117519787     
   1.03531944052456      -0.419938020099992       0.496955499817773     
 -2.957148390836371E-002  0.160177524926463       0.167083142706900     
 -0.233081954958485      -0.466816829709856      -8.588757188886345E-002
 -5.908883128714918E-002 -0.391303941837355      -0.750281634069589     
  0.463417951194863       0.317895669060839      -0.179689339874020     
  6.445271225193924E-002 -0.248460135077691       0.486623277094079     
 -0.185522675459767      -0.362167540685726      -0.222523828277354     
   1.39433987419301      -3.168046003761847E-003 -8.227751551391929E-002
 -7.818889872718453E-002 -0.534189847152979       0.932496950266655     
 -0.456714281689273       3.573924086365778E-002  0.175314019317784     
  -1.25616105747910      -0.244886976586985      -0.546044140937641     
 -1.407571544892344E-002  0.368169690913669      -0.117054479995604     
  0.325919609191561       0.763040098199127       0.261415549595744     
  4.566461604215786E-002 -0.384006667891306      -0.342538367958355     
 -0.426898407298698      -0.517924311470995       0.142432562078896     
 -0.104526198894807      -0.235123512494397       0.234312885866207     
 -0.318399879312503        1.47980171468893       0.187682291566386     
  0.169873255708598       9.873767363839561E-002  0.407381764779418     
 -2.410663614197458E-002  0.698997348299772       0.567273859305214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.21624873181246        1.95902237710785        7.30894314504586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.25030827181453        5.67495593929159        13.2545208514349     
**************************************************
     Configuration num.    120
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201843893848626E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82540383047688      -0.101542727641333      -4.106496417822892E-003
  2.738517218003724E-012   7.83837835174247       3.563587821025081E-002
 -4.047575442055349E-012  5.934257614020728E-012   7.84456229532364     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.341453731288614        2.86803838476817        7.29326233383920     
   4.37454835381859        3.13499853098954        3.22795781357485     
  0.105539419682298        6.78015664206588        7.06959677510364     
   4.30413695554125        7.05177276871880        3.28140989482115     
   4.11825414835654        6.79342434420909        7.13212174359623     
  0.286062303579045        7.06926259500155        3.13240392110872     
   4.02549557860574        2.87708789895425        7.07280350877932     
  0.329046391091423        3.25134161750000        3.08345440428639     
   6.14235624085503       0.990239460700518        5.10517588902723     
   2.27303051001469        1.01372841907409        1.19805650659969     
   2.23255795288380        1.03148575793120        5.14117797214981     
   6.14459240829451       0.992271545088247        1.09198302048659     
   6.15557629254670        4.81403884188363        5.11611343587985     
   2.22432866201613        4.96644582944147        1.23384065406810     
   2.20068856539020        4.89892435586721        5.23962766639296     
   6.10691515402323        4.92491635654000        1.15680218680975     
   6.00338391230043        1.36659492806332        7.08695247765702     
   2.07815242184220        1.16475939879000        3.18902582000546     
   2.41433526379285       0.831832168752074        7.11260152242771     
   6.29141714688769       0.764708647454305        3.09305283993183     
  0.295830126655578       0.835337456510663        5.32442022181587     
   4.18830788845414        1.20212526125934        1.45252227038347     
   4.12879414086070        1.26992719282023        4.94292877915901     
  0.296576623014062       0.836371484087813       0.961787567190703     
   2.05445598085314        5.09894607432800        7.17712274843334     
   6.10370535349987        5.21376916181465        3.18820005053938     
   6.25975111373898        4.44345237553340        7.09696836995103     
   2.38604707914133        4.83618767403635        3.17966134860615     
   4.16421668948399        4.70437932172431        5.29279425166507     
  0.196561601643325        5.19371228919387        1.33545789555176     
  0.304626730740435        5.13736099947188        4.99065882247362     
   4.21344124076401        4.54409220094465        1.07245447648731     
   1.90835272946443        2.92383564215407        5.35095007935495     
   6.36309321799536        3.00494012442976        1.61675097994360     
   2.59030186889739        6.86647925110346        5.08036787119116     
   5.85714098507102        6.93872014883598       0.898273098887432     
   5.93941679360934        6.81988768171649        5.49446354786180     
   2.52378053578265        6.90966383015220        1.35556424497847     
   2.02289776048567        2.99997902536141        1.07554720328980     
   6.20063727364939        2.90862080029633        4.80049957448689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.134941677545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.789231772917141       0.261174143754323       -1.00593220616727     
 -0.861541201912828      -0.473036093172070      -0.724732370746841     
  0.404594479069365       0.325699222457017       1.864276046854988E-002
 -0.414382815160538      -0.349427464136955      -0.268880873182891     
 -0.602528724628918      -7.841519668831223E-002 -0.380835827592406     
  0.362798832260579      -0.318066858144329       0.186590214014999     
  0.402002324434347       0.225086857796401       0.106639080853466     
  0.568171812510814      -0.600316063765411       0.918828600057862     
  0.344497689017741       0.121372681969390       0.245005799732112     
 -0.254169680518068      -6.073631629317418E-002  0.824476295040109     
 -0.550058178703805      -0.949797598058030      -0.235293525392729     
 -0.339810567765055       0.788796020544341        1.97180784018948     
 -0.150098314286744       0.844099867684494        1.03604699978105     
  0.411602551608994       0.100045689333734       0.545573168391217     
  0.759274296700864       0.504076447012128       -1.36237936671931     
  2.433210812507393E-002 -0.319580417979068       0.601125565247342     
 -0.231344365348160      -0.122645105726459      -0.967625649243668     
 -0.463057316898657       7.578530752275001E-002 -0.156381092759515     
  0.306521924337136       0.110603514439859      -0.450738934102221     
  0.149356762003600      -0.306382505474660       0.524195983006820     
 -0.745512800642606      -0.392381755335386      -1.418479335003537E-002
  0.505348236089924       0.354660593844733      -0.253826859562984     
   1.03969277535640      -0.133268895868849       3.645847494929149E-002
 -0.283648325396886      -0.211923386950757       3.243122731690153E-002
 -0.115136197305469      -7.316205168096789E-002 -0.862994278963181     
 -0.471490172465523       0.278481516974570      -0.533965789615856     
  0.184093037466984       0.448906847224912      -0.166158696072102     
  8.470597556992894E-003 -0.188864838399775       0.709098790033366     
  0.287195598179525      -0.285335959816243       0.185069782633875     
   1.38957095499521       0.403485550402443       3.608218013401953E-002
 -0.721023205411395       0.351478603796177      -5.484173201161840E-002
 -0.972172176528177       0.537109735299923      -4.672185544782318E-002
  0.117041576642969       0.873238539005064       0.152963782439871     
 -0.275264715008153      -0.599863452659174      -0.882681353379849     
 -0.488901852829035       0.312344057160693      -0.165526038635492     
  0.360172766120709       -1.20618944439659       5.369763964978930E-002
  0.181406244921841       0.200134847080625      -0.260500130192882     
  2.457394581797462E-002 -9.438085916858370E-002  0.378021336696289     
  0.121676549669490      -0.338751598230044       0.240557522865840     
  0.773235844121670      -1.725376289570446E-002 -1.573259108091668E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.74205746280440       -17.4332175431959       -3.55417964531397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0648690145964       -4.61438508021515        10.9731942531989     
**************************************************
     Configuration num.    121
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201843893848626E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82593633595680      -0.106999591563619      -8.273308898576614E-003
  2.733340540779118E-012   7.83541635967348       4.198272160202773E-002
 -4.048358192301716E-012  5.934850420199998E-012   7.84277759421803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.341502723785520        2.86940193614945        7.29256592209416     
   4.38134685521205        3.12062581741191        3.22346828229463     
  0.104074359609661        6.79008860860178        7.08227730911695     
   4.30746362029219        7.03493506358156        3.27348330892057     
   4.12504655623739        6.79955205574148        7.14246643332283     
  0.289108374982714        7.06252503932322        3.14038690422832     
   4.03173505729676        2.88022715519276        7.06959261509731     
  0.343879906492422        3.25096740849425        3.07682601934076     
   6.13955673095944       0.986781821281319        5.09456682031717     
   2.26878111760131        1.02223079710447        1.18826887339501     
   2.24184645835356        1.02579455900570        5.13545899585663     
   6.14936806412732       0.990758165597348        1.08885797733072     
   6.17528111840968        4.80419131178703        5.11862644151175     
   2.23111949020078        4.97101640153986        1.23225481212556     
   2.20806788866631        4.89399133110862        5.22866365347430     
   6.10997736191704        4.93065551467297        1.14195601537850     
   5.98191604631170        1.39201895684452        7.09672228056317     
   2.06971179446688        1.15851931583685        3.18248589585884     
   2.37717078751297       0.817561220329578        7.12561932402706     
   6.31133581701948       0.797390823806288        3.09702944241055     
  0.284866671542842       0.864873375339614        5.30711946374542     
   4.17795323730421        1.20980599883170        1.44622286104949     
   4.13209287240146        1.27632705606614        4.94537874123323     
  0.291074851231354       0.826848342139993       0.975729458398166     
   2.06134806705776        5.06397617472277        7.15661613342989     
   6.11519786229398        5.21177930501003        3.18859474631395     
   6.24604771415009        4.44910219969659        7.08377079267690     
   2.39857279440815        4.83673250553052        3.20631894385531     
   4.17619191747006        4.68160663881076        5.26583880115775     
  0.209323520622937        5.18937684654304        1.35786210288644     
  0.275514200913414        5.13563631008492        4.99228120798563     
   4.24784800069199        4.53300764886716        1.08468966802284     
   1.92887004302919        2.90219165459865        5.36779946432571     
   6.36835958097206        3.01949522375554        1.60300596564149     
   2.57397285707172        6.86113971837757        5.06301771655868     
   5.82438799806715        6.92919922068721       0.895381217057666     
   5.92422731883701        6.82470527240792        5.48798054415317     
   2.50543618170708        6.87025719458432        1.37314028963425     
   2.02272397999603        2.98963924612135        1.10624286018402     
   6.20088978551543        2.90283062986002        4.75803012878672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.035791369013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.723008650885640       0.259593437438138      -0.945575360056991     
 -0.878816302379227      -0.394744633707175      -0.807508835967581     
  0.458073000570713       0.322110770204634      -8.222626912286481E-002
 -0.369617636827860      -0.311239503973547      -0.210145345831705     
 -0.804748852616221      -9.564376850836952E-002 -0.597354157607590     
  0.358051247994906      -0.251355512834441       0.207496091097574     
  0.279460188109386       0.267159372089413       0.108829169992478     
  0.415043623541696      -0.658199855137040       0.941005431080485     
  0.380869390426464       0.280703109526539       0.322982628862267     
 -0.258863188562239      -0.454737737484893        1.25523278054697     
 -0.796191363386977      -0.980548467622852      -0.225175673518672     
 -0.505647914872096       0.863054757573777        2.15042234971292     
 -0.718212662197768       0.823444484181041       0.729366436145978     
  0.393829369045385      -0.415265849325454       0.600094080909901     
  0.543794627734628       0.410838249182620       -1.36834313636664     
  0.425147895720669      -0.485821939938283       0.843172270117265     
 -8.399025000647667E-002 -0.263477206519935       -1.25963115999991     
 -0.382117932192019       7.848562771563952E-002 -3.119000416550420E-002
  0.403830742163206       3.800130139567238E-002 -0.919433114977579     
  7.603505373020269E-003 -0.514757150652352       0.335934543377615     
 -0.584007437698258      -0.515370799538403       0.118679578126253     
  0.647960636630302       0.238172809760334      -0.242003614296087     
  0.981859268965938      -0.269488267888919       6.290445666548325E-002
 -0.308120980363151      -0.206410793772500      -6.477835633576604E-002
 -0.111803524967130      -3.164980062073393E-002 -0.312313225182906     
 -0.502980880020096       0.350857366822853      -0.614557605007916     
  0.291844298250151       0.414778872979786      -8.734478162746361E-002
 -6.344795495761767E-002 -0.168810584482948       0.167409044512034     
  0.154638047655074      -0.176588012311525       0.297829999417295     
   1.29713026124225       0.468846676145996      -0.144044204914524     
  0.142217379517700       0.305707672524342       8.109759962555366E-002
  -1.58096587614493       0.550653554256326      -0.102347613636207     
  6.754631795928809E-002   1.21395547392758       0.123823376900636     
 -0.157865036392693      -0.795556497540357      -0.848531601695360     
 -0.405547427641117       0.302943989372746      -8.005391583224548E-002
  0.594763563745774      -0.934451949418582       0.206980980624943     
  0.247989045680114       0.102905297319390      -0.166665709077127     
  0.159531536273729       0.796997630045070       0.278882610820922     
  0.112929057767211      -0.273064409707040       6.003934378568027E-002
  0.877019039531774       0.104121787972679       0.215111245739762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.53880245666135       -15.2360321159105       -2.94091277099833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8950951827375       -4.29623070468917        10.9000335570390     
**************************************************
     Configuration num.    122
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201843893848626E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82697567066460      -0.111339574800618      -1.233102696286816E-002
  2.726173935066049E-012   7.83302839577946       4.683085551780612E-002
 -4.046656340428314E-012  5.933283017037240E-012   7.84071810478858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.340328892894957        2.87185584842425        7.28752190706590     
   4.38473390182885        3.10642298964828        3.21644359006744     
  0.103429119026725        6.80211678292595        7.09242240431803     
   4.31116448339828        7.01844647887484        3.26350909123223     
   4.12957214143098        6.80722260228315        7.14923440609734     
  0.293053503346206        7.05623563719668        3.14774931224490     
   4.03984130208526        2.88510278692213        7.06564689396336     
  0.359482135938737        3.24989199178168        3.07202339736905     
   6.13708614196898       0.985153422199074        5.08424931982468     
   2.26454913208539        1.03015194286376        1.18141538303076     
   2.24977292962843        1.01795813356816        5.12981425625936     
   6.15467901049475       0.992397838701965        1.09072903982533     
   6.19275367627785        4.79777938613091        5.12090138401071     
   2.23892175838257        4.97484484783111        1.23070038313778     
   2.21679362607516        4.89151212124763        5.21370130952890     
   6.11367280838722        4.93616052033062        1.12736772737093     
   5.96017560931446        1.41383697450423        7.08685772221272     
   2.05786932607057        1.15308599147826        3.17246014149764     
   2.34774638369809       0.805400896979611        7.12744265647639     
   6.33137239038958       0.822766818964403        3.10435216990417     
  0.264633518252665       0.885098034807494        5.29330956578483     
   4.17834642497231        1.22074063675430        1.43486024057386     
   4.15222181277647        1.28062272376648        4.94798762582421     
  0.281407774415584       0.815717926759529       0.991061857366329     
   2.06707813683124        5.03295766421530        7.13079791079401     
   6.11936231424569        5.21652253225327        3.17665326618774     
   6.24006551358122        4.45973320353658        7.06773592661879     
   2.40683885980303        4.83231455690500        3.23777498450914     
   4.18939834422957        4.65830563632737        5.24328483344891     
  0.241087440667152        5.19258864037239        1.37543991675214     
  0.250401380652484        5.13779846113968        4.99461151771453     
   4.26078270187705        4.52873398658336        1.09340868646587     
   1.94936742151567        2.89969451030853        5.38315128027460     
   6.37091398847874        3.02550197854391        1.57291475459571     
   2.55096818704744        6.86069190373187        5.04412810725605     
   5.80398170952898        6.90836150094924       0.894918177610808     
   5.91389550733021        6.83328448116308        5.47636290845886     
   2.49096413047851        6.84230147733385        1.39732837555181     
   2.02536176732221        2.98052485770223        1.13683662768016     
   6.21655557291538        2.89994981287551        4.71825282478045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.011886193493     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.660640906839390       0.249103534786421      -0.869338244469042     
 -0.835072479374333      -0.304369482944553      -0.843183699142153     
  0.491169884425446       0.291164292309225      -0.153651486478584     
 -0.327461806309288      -0.275874100973881      -0.149006020888835     
 -0.921604887616945      -0.101575423515119      -0.755788135052628     
  0.334519892386449      -0.208719535519638       0.220115375661886     
  0.157223668022537       0.309609469829379       0.120022687410615     
  0.208100522682720      -0.688258927524114       0.911674486594597     
  0.403186334623977       0.416162073586528       0.394916216106339     
 -0.203308993413921      -0.679770484309400        1.49909552395691     
 -0.883472772543924      -0.737148013109049      -0.252934052556081     
 -0.718281411526113       0.831717652087068        1.94043555897643     
  -1.31183320744556       0.807266080169639       0.323962320327517     
  0.390340568168700      -0.916132526101335       0.481599402065077     
  0.375088993767962       0.381334895130625       -1.20605050878409     
  0.788715202494804      -0.715706172102836        1.01613827502851     
  0.126276744178275      -0.476100638403742       -1.09191968149650     
 -0.279268696980518       9.404762835206615E-002  8.854388506968064E-002
  0.438267417578851      -1.871895806564990E-002  -1.07595777976734     
 -0.112311067919760      -0.668234736667179       8.337268483438119E-002
 -0.185872139260798      -0.544732419302134       0.227793784186129     
  0.606031961166287       0.103635005469100      -0.218471236399625     
  0.549753805946124      -0.394746270190151       4.980554757549319E-002
 -0.209158631914602      -0.180690449029657      -0.177106190488148     
 -9.909986357166149E-002  9.295337771248349E-002  0.380459539942320     
 -0.483464818575673       0.335808351205690      -0.549197996833456     
  0.357357669948226       0.376120824093909       5.714106657011146E-002
 -8.089665253623185E-002 -0.175162532651416      -0.505615569836437     
  1.342387179923419E-002 -4.646201962295123E-002  0.385138185251765     
  0.777911409346182       0.443794986263821      -0.278147787176733     
  0.957742804701756       0.306094394679372       0.144650809510316     
  -1.72358267308830       0.566441539408152      -0.156220205211359     
  4.312435040402965E-002   1.13290127089593       3.180608592648621E-002
  3.428304932650179E-002 -0.902390681563022      -0.696007284547807     
 -0.304001188103362       0.235387813600081      -8.664400688845218E-003
  0.761122680190396      -0.422758171531129       0.308506300649824     
  0.253590360128091      -3.358166284240795E-002 -8.372315996033478E-002
  0.289433890410059        1.45387043537887       0.181705470522870     
  7.515096280469963E-002 -0.166985649551903      -0.131284794958586     
  0.912569187353864       0.227405693964588       0.353512292674322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.64867767778605       -12.5218701450847       -2.99687469149371     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1057232603591       -3.79874103460905        9.79708107880503     
**************************************************
     Configuration num.    123
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201563711856060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82868168318865      -0.114579549204224      -1.558590701522445E-002
  2.727606383626931E-012   7.83084346927503       5.164022024747465E-002
 -4.045238233687960E-012  5.925006180159594E-012   7.83879508272553     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.337052848083743        2.87575602303643        7.28066179117498     
   4.38601138708866        3.09188694050239        3.20714121119253     
  0.104784696044926        6.81629873102468        7.10216613254706     
   4.31640967550349        7.00161283356276        3.25423171394980     
   4.13219845267042        6.81596135209900        7.15319869501451     
  0.298358108522582        7.04944547484287        3.15646843488889     
   4.05010637992093        2.89206624517234        7.06268666001405     
  0.375321905526428        3.24719925333395        3.07029819268507     
   6.13519765937389       0.985369619774122        5.07573783030848     
   2.26007238919811        1.03696740898789        1.17751601681758     
   2.25654719826529        1.00902221444681        5.12448366643273     
   6.15886686422831       0.995786419698995        1.09810120530440     
   6.20664870095961        4.79507048802957        5.12436108748437     
   2.24870288028039        4.97665992559865        1.23085854894744     
   2.22715700274754        4.89063186556313        5.19732719929072     
   6.11926456968892        4.94158153338789        1.11659757086630     
   5.94281158171402        1.43004303798686        7.06115492126342     
   2.04441389528395        1.14985839597453        3.16222605288674     
   2.32033057748292       0.791555581472379        7.11633446600739     
   6.34852561997907       0.838578830191140        3.11379018888620     
  0.242909639558274       0.897603251740681        5.28386039929676     
   4.18870541027800        1.23355795048653        1.41915133378734     
   4.18296259613973        1.28023919457890        4.95393523466407     
  0.266550708374945       0.800788750291382        1.00428665644810     
   2.06854971194587        5.00351844868858        7.11232997169408     
   6.11814569215321        5.22892700674494        3.15796618536050     
   6.24126604310643        4.47611053320999        7.05187029510554     
   2.41325074590278        4.82299382253130        3.26261832357601     
   4.20377586636778        4.63760504322985        5.22848741113528     
  0.284633551336135        5.20339578086467        1.38868279129240     
  0.239448467274352        5.14234865546791        4.99910896373416     
   4.25088200159187        4.53493308007108        1.10202222862595     
   1.97033995306266        2.91574489714069        5.39634629043562     
   6.37472737487954        3.01644298746587        1.53111067109387     
   2.52202987115789        6.86286421907734        5.02727755111216     
   5.79682479323553        6.88447319752160       0.900133697087325     
   5.90921348745042        6.84299637968751        5.46288575193403     
   2.47841334353569        6.83234485473089        1.42448583859207     
   2.03015251232427        2.97223133686799        1.16624967700147     
   6.24604613201637        2.90290219899331        4.68589502267595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.074552098529     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.592470048432400       0.220150014414061      -0.798362272332638     
 -0.725945593869859      -0.226014925074525      -0.817418179390923     
  0.515713119228070       0.247411537401206      -0.206428451515457     
 -0.302739537694783      -0.226051237452262      -0.102528592109448     
 -0.939506906651606      -8.707341658721204E-002 -0.811484554016832     
  0.300628632136940      -0.165921895084816       0.221911224355751     
  4.256483174526859E-002  0.327579838244994       0.153348747481003     
 -3.171169112371450E-003 -0.700954858795875       0.845363424024571     
  0.484938543345001       0.513326907315329       0.461435257998945     
 -9.736107523229393E-002 -0.843291011280095        1.47831572527928     
 -0.847529969017482      -0.289256358159282      -0.271090122599809     
 -0.898465258154531       0.773497543162310        1.46831443877896     
  -1.67740212256534       0.850409949613893      -9.765087250673560E-002
  0.441701737959180       -1.16721365537862       0.331431245617387     
  0.261224282316166       0.417957694462025      -0.841301084681896     
  0.910192315759358       -1.03403748853384        1.12766949442093     
  0.353085068862659      -0.692958977150808      -0.603768114558830     
 -0.164253900136489       0.122369789088980       0.159877560922006     
  0.442138124498343      -1.911171600976055E-002 -0.868283424555139     
 -0.198940912560722      -0.762698250943545      -0.193857908238191     
  0.278432424376456      -0.516892692067193       0.305111189672161     
  0.379373926604304      -1.926207804044067E-002 -0.187579283335180     
 -0.115703120354428      -0.456211555181449      -1.086337499217211E-002
  1.709350736118711E-002 -0.121932124477978      -0.267646262483957     
 -7.294678207922477E-002  0.270668768999952       0.854120525783630     
 -0.409772390175004       0.213863619706351      -0.382074821111374     
  0.377359275280163       0.314382570995168       0.242840401007926     
 -3.682766154091717E-002 -0.177783052664702       -1.07811674632728     
 -9.174080313860951E-002  7.345318874359991E-002  0.410539599694826     
 -1.959969715530310E-004  0.336037427882384      -0.355038146882214     
   1.41887792506711       0.333714352936376       0.133575481711318     
  -1.33533389647687       0.567726878957570      -0.210822476739938     
  3.714990630148982E-002  0.686398907937487      -9.025001080468829E-002
  0.215189691269426      -0.795818162181126      -0.481624714740537     
 -0.186058345475884       0.127473643321312       2.259188666533418E-002
  0.791704048179909       0.127913649595796       0.317707879364903     
  0.208561560241511      -0.179128323350667      -1.243301491243434E-002
  0.387197875452064        1.65801296335436       7.976936846893329E-002
  8.091667262603639E-003  2.953951750622907E-002 -0.316653466608142     
  0.832307721062801       0.270466581042380       0.391302784029367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -3.545288335334060E-002  -10.9124603785119       -3.58732559430352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7127440491740       -3.18453013975553        7.90673783211355     
**************************************************
     Configuration num.    124
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201563711856060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90986214472417      -2.091350987763594E-002 -8.011367975547193E-002
  2.726940091110225E-012   7.82148482477969      -0.120937079320966     
 -3.922146426711858E-012  5.626214526192444E-012   7.77549120733710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.519108436590366        3.02054771578954        6.92637363850232     
   4.53819727666136        3.19700771925854        2.97320425323206     
  0.434978917258708        7.05854320802558        6.76027020838647     
   4.42230573866666        7.15037734937567        2.87323770166959     
   4.35921831239846        6.89305658603113        6.88448357799196     
  0.554818866545497        7.14192845423071        2.92880172210526     
   4.36967762255406        3.06110060623381        6.84024295633697     
  0.508127925962444        3.34636464650227        2.95078298282244     
   6.39167601260207        1.13999775340974        4.81623342892673     
   2.43185194377582        1.19352230709956        1.08449980357791     
   2.46305306469263        1.15911638630712        4.88768815993344     
   6.42361945626034        1.17857127753173       0.947003773182621     
   6.39684557088258        5.07398098152395        4.80079501559316     
   2.38947858388345        5.08949482468018       0.994742763709271     
   2.38940939340129        5.09806763937106        4.90046210353606     
   6.38533736451771        5.10531022738479       0.931048965862747     
   6.25991080894994        1.47199054241841        6.84767544835609     
   2.30884511414772        1.53126097456033        3.01868017669870     
   2.51032500129927       0.936505866248455        6.91233153324320     
   6.59295416008719       0.808342597446545        2.94042496225511     
  0.464115606275466        1.01073570559752        5.08956652126558     
   4.46833216254303        1.21160335089886        1.08692440565169     
   4.41995761491612        1.20392354081561        4.61332790847127     
  0.461289070215456        1.00271351158001       0.835543399404169     
   2.26667653585946        5.37482712863943        6.79402068298862     
   5.95308642938526        5.31802777376057        2.89902301436679     
   6.54635645394877        4.80624795510315        6.79903497539762     
   2.41961877197229        4.68480211600228        2.97258637911553     
   4.30883786316078        4.97318800831962        5.01119818740142     
  0.503474812477180        5.18295448987866        1.26161343447128     
  0.410499248897851        5.17568212000153        4.66210075822109     
   4.30507315466582        4.96022888469857       0.702665371570233     
   2.42036486332379        3.11318605970880        5.23801377234960     
   6.46624136053748        3.14200208169614        1.28031355772027     
   2.44618125153526        6.99955568322024        4.51430275533270     
   6.22285898853014        7.04883176009156       0.632057686482516     
   6.21393170908876        6.96195302617283        5.14264992686757     
   2.56672174308810        7.03539634524073        1.28759291174065     
   2.24576479101902        3.07957164232366       0.819752482890795     
   6.52420296547972        3.09472897148972        4.57810313599132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.230684278235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526782248779345       8.385127009928499E-002 -0.613461603363006     
 -0.608667207107999      -6.171903566471796E-002 -0.249372537823225     
 -0.262346874653500      -9.905444880497880E-002 -8.297678174304609E-004
  6.703183325067062E-002 -0.141915855996969      -3.089724821743420E-002
 -0.249983098196048       0.471160660342275      -0.592156720041703     
 -2.421617831846219E-002 -0.315839769239675      -0.267067325457108     
  1.415927984678243E-002  0.102161079215223      -2.979607719907177E-002
 -0.412287556547552       -1.18923933099154       0.166827059540159     
  0.203361841532318       8.083888607303286E-002   1.39949297987210     
  0.434527802927437      -0.793276355314149      -0.259571789448057     
 -0.316272768701928       0.143231571641678        1.05551952700100     
 -0.291320944615232      -0.347796045468795        1.26029176570081     
  -1.18756325856709      -0.390130558938052       0.748412151839679     
  0.638719612501493      -0.261470251877789       0.251951748545252     
  0.243375272178055      -0.701393791431961      -0.885299530985297     
 -0.415498565182426      -0.135283623788441       0.431472867889816     
  8.783247959176999E-002  8.623310032051479E-002  -1.29392220154288     
 -0.250397842040762      -0.212273902559714      -0.668535155509103     
  0.442665452925312      -0.377051351589146      -0.595267360621402     
 -0.274153739190163       0.154233298846018      -0.735360128126906     
  4.621824400079323E-002  0.119322379106552       0.139811311904007     
 -0.873141579233554       0.420798332942817       0.432697963777753     
  6.098877413917030E-002  0.313271308571428       0.390012323097907     
  0.181219002472751       0.109187913515511       0.333369822726689     
 -0.519417622217372       8.309673836888472E-003  0.918179499132158     
  0.983180271652997      -0.241593804357304      -0.394963729868165     
  0.347286471437052      -0.226417706357810      -0.555921959357800     
   1.20175953146604       0.514301684738147      -0.454985877622700     
   1.16917455938801      -0.140361870495878       0.278226089606228     
  -1.94582235052033       0.423644319195256      -0.169234002144891     
  1.928626526130744E-002  0.349186580713516       2.135100117289384E-003
   1.34377837151058      -0.190260826772698       0.197316571661289     
 -0.457021446405283       0.189066071495773       0.209466538976128     
  0.209874434592306      -3.606891567171108E-002 -3.515734958851621E-002
  0.285465331820989       0.426719184810949      -3.472898498929466E-002
  0.485685945862210      -0.276893169649902       9.697362680949295E-002
  0.186028436927540        1.17421550665657      -8.965184667931271E-002
 -0.137894112741494       2.462736907348890E-002  2.217075773047659E-003
  0.209018879399523        1.13030589744342      -0.302972264933114     
 -0.100877733476417      -0.183761709095025      -5.800797512460039E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.99440188216495       -5.08637233741024        4.55726317438960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29172458272259        11.2381887299620        10.7856045001040     
**************************************************
     Configuration num.    125
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201563711856060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90997246220245      -1.718582806633287E-002 -7.982525346026113E-002
  2.728791793907264E-012   7.82208538675445      -0.120345973297376     
 -3.920372421323843E-012  5.632991421137144E-012   7.77028336085525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.517387665233158        3.01539590637118        6.92971342831887     
   4.53179133992238        3.19815728813599        2.97408061383471     
  0.431552649995024        7.06054443675014        6.75107569538723     
   4.42106115722417        7.17216499664036        2.88319227268425     
   4.34481314115323        6.89554811684286        6.87572667978728     
  0.553018938945534        7.14073046406455        2.92510931900442     
   4.37330893868687        3.07221686280931        6.82655084766585     
  0.524861853632761        3.34894753288371        2.95221696555528     
   6.39544996062106        1.14788163072433        4.81221680058019     
   2.43358742614770        1.19579466950263        1.06823722072857     
   2.47084741710410        1.15811145871704        4.89450399879450     
   6.42100876406021        1.18514041279106       0.952681546484719     
   6.41419723505196        5.07156556447231        4.80543659475253     
   2.40364370910374        5.09819756446570       0.982788941671958     
   2.38892314141397        5.09960260872398        4.89031055553165     
   6.38525398195473        5.12313006927894       0.928288555059344     
   6.25953790951241        1.50735170298206        6.81502015670938     
   2.32038088734891        1.51744720520449        3.01213327229028     
   2.52711791162870       0.923897048902572        6.88799809921337     
   6.62639253960619       0.824366652995350        2.92551626148903     
  0.458452096972851        1.01990906799869        5.11934300822503     
   4.43618865804977        1.19028809938019        1.12187931102320     
   4.39817447271344        1.22517785624996        4.60674410932794     
  0.475026584231217        1.00562684586390       0.814713048079716     
   2.25324382148538        5.35225527674066        6.80706258910464     
   5.99446675400459        5.33639796291006        2.85779819062898     
   6.60249216696050        4.81240409468381        6.78266536772359     
   2.39750989509953        4.68688916540525        2.98145179253660     
   4.31270770008280        4.98692583487455        5.02305414708261     
  0.487702464261240        5.16150151060324        1.23273968215753     
  0.414327224056192        5.16828301973486        4.63896834599475     
   4.32480227637587        4.96482591986150       0.707619361189665     
   2.44304411416272        3.11532246768828        5.22956697571818     
   6.45300042558383        3.13926827667365        1.26525252316832     
   2.46230106246156        7.00751641810465        4.52050561570875     
   6.21660003631904        7.03637300416985       0.634750162959940     
   6.20007178342144        6.98314147277108        5.15042177237958     
   2.55136273164151        7.03645019401348        1.30072853597337     
   2.24250845840827        3.08380851013330       0.852954630280300     
   6.54523066007312        3.09937015539148        4.50930527388726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.340428301788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453574388325930       0.148710620341528      -0.581528123367711     
 -0.568824821623304       3.475927393469181E-002 -0.301166349421504     
 -0.286212184862189      -0.181102435037443       4.192511835115149E-002
  0.163700385851042      -0.293998404233218      -7.006879543622530E-002
 -0.153188289231508       0.459515117195582      -0.581345316399122     
  6.089234634503081E-002 -0.380542994269569      -0.267938287929738     
  3.228223143371459E-002  0.110948962160107       4.278395144356235E-002
 -0.593578692536909       -1.35617382755864      -4.939813956326465E-002
  0.118223303264769       0.134491678936225        1.22280574612106     
  0.373843524212040      -0.845745164783671      -1.519138494925708E-002
 -0.611437341077504       0.251753995003423       0.710724160730925     
 -0.326717306177822      -0.415312362613243       0.740015131824318     
  -1.37154705763975      -8.719521880610426E-002  0.336748245500557     
  0.115285521349436      -0.342131583173244       0.593852814622218     
  0.289267616908028      -0.632755635580464      -0.407385301979522     
 -0.212449621128335      -0.666238472374821       0.159908742083436     
 -1.699176816151106E-002 -5.030621591918782E-002 -0.720487760730333     
 -0.375959628110026      -0.199212053945048      -0.581068872158715     
  0.449898103285114      -0.292289340419107      -0.284927890938094     
 -0.411179831758705       0.116104877166955      -0.532583733984012     
  0.124464532830842       8.161134515437823E-002 -8.617394736339150E-003
 -0.174735032384611       0.462309229276173       0.263413704345846     
  0.654455150931851       0.286833975465930       0.388236588109740     
 -0.239396058376055       0.109181854192829       0.317646451790379     
 -0.422056675139340       7.989092437319577E-002  0.462467941892659     
  0.715510116398076      -0.175444143605892       0.343659607169704     
  0.135338629625147      -0.197083608622605      -0.507355364971471     
   1.47462027928752       0.682845794208086      -0.671339978939682     
   1.24017780473171      -0.157723115828586       0.186704217789602     
  -1.39105402671588       0.505834310827542      -6.741993832035698E-002
  0.107575344621765       0.454699268174088       0.104093448536232     
   1.08516621022567      -0.175129611270606       0.126764510932212     
 -0.571582823650663       0.108639671550721       0.230542213768965     
  0.195879362172244       9.721653012915969E-002 -4.068311024414783E-002
  0.161128224742295       0.339844611283438      -5.017280090981818E-002
  0.484422300132215       0.195312671795143      -1.119720275573244E-002
  0.236448139215183       0.867446488033473      -0.190878483351342     
 -0.108475148547220      -1.049657789811224E-002 -9.467309472348236E-002
  0.298688366244771        1.07086246174930      -0.436381035205099     
 -0.227747893380941      -0.138871753609338       0.202162698310117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.66542550562330       -5.66521094015259        2.95220077027920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.70539985458485        11.2390211283208        10.1306840191160     
**************************************************
     Configuration num.    126
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201563711856060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90885647864826      -1.374148605890175E-002 -7.989397387131353E-002
  2.727244754611223E-012   7.82301721002007      -0.118706168494693     
 -3.920572245814827E-012  5.626964162094989E-012   7.76603308747845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.514003432655951        3.01077625824243        6.93405602147952     
   4.52353267165541        3.19872309979008        2.97496969015903     
  0.426294397688067        7.06303368469864        6.74294960867629     
   4.41999459940449        7.19224406709437        2.89308542040371     
   4.32842981781836        6.90082298014937        6.86571337656761     
  0.551149042664682        7.13842927289191        2.92123161040660     
   4.37645086199469        3.08434416287166        6.81460804762024     
  0.540323222996089        3.34757554939524        2.95451093294358     
   6.39847507817598        1.15608150067271        4.81145976603669     
   2.43535793140948        1.19641940583370        1.05297526056028     
   2.47622891245308        1.15778391897345        4.90395890376190     
   6.41694470564863        1.19048750731607       0.960912151297632     
   6.42790731554333        5.06974421217162        4.81257267657562     
   2.41708716681453        5.10629804175341       0.973887011911583     
   2.38788611199277        5.09996964060149        4.88084159024146     
   6.38510666684639        5.13932961769352       0.926077014619748     
   6.25806558564578        1.54122583112882        6.77006082396290     
   2.32511951077477        1.50081136723670        2.99772290003526     
   2.55313474589193       0.908086947940605        6.85919624789317     
   6.65595934400234       0.842247385925171        2.90557725976154     
  0.454667459409155        1.03076061754051        5.14872200800884     
   4.40215638360698        1.17489070406470        1.16015310898008     
   4.38672694145642        1.25170548696562        4.60995207922327     
  0.482117132853567        1.00854908953659       0.799612378388032     
   2.23363719879056        5.33319817241795        6.82995971900750     
   6.04384785315830        5.35087407413650        2.82347691030381     
   6.65886162492287        4.81660012939007        6.75957233203697     
   2.39475277067864        4.69877101399688        2.98361152213109     
   4.33265486285699        4.99738952107863        5.03761956088061     
  0.453531324653843        5.14788687255680        1.20175072005253     
  0.418960523162825        5.16772100719978        4.61948498468261     
   4.35968665250329        4.96875188280264       0.715068095867047     
   2.45609098582911        3.11827337107627        5.22587182506479     
   6.44178054032203        3.13419180190495        1.25113149502951     
   2.48284310007561        7.02132646747494        4.52717577547269     
   6.21422097079806        7.02711446617702       0.635242882528445     
   6.18907156276875        7.01636597145960        5.15729142364964     
   2.53365800543400        7.03852406228525        1.31165609207160     
   2.24337786339845        3.10484798587496       0.878791447475743     
   6.56460504277597        3.10323203671349        4.44569261086603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.398404407188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.362379827690489       0.223408655711016      -0.538452981466791     
 -0.525197300967406       0.119830821094699      -0.340069991229170     
 -0.286685004675169      -0.267004259665165       9.326448772707364E-002
  0.227687815656380      -0.438922842900164      -7.836954954444178E-002
 -4.377632338776836E-002  0.391996500003133      -0.555509979429410     
  0.147457272774868      -0.429117494303813      -0.252136825504103     
  2.663205185308748E-002  0.131607048142619       0.105794628402699     
 -0.639963703323602       -1.39144416548641      -0.253516353202647     
  7.424883166479687E-002  0.187053225185622       0.911827172492771     
  0.192068732592169      -0.657724270482681       0.122026167281888     
 -0.813886077197654       0.412264369854879       0.193211163213293     
 -0.365743982211726      -0.425366986498063       0.154752357615483     
  -1.45834313427047       0.212652587386811      -1.730957775235483E-002
 -0.295309105771421      -0.391248808098529       0.911444499090917     
  0.412209550603578      -0.479750599825469       0.153934639781152     
 -6.786874721421761E-002  -1.15961509362667      -0.211118566837854     
 -0.108574074477774      -0.159448623267073       2.078818166457968E-002
 -0.459784410096373      -0.164842503547778      -0.264196194822162     
  0.395770039009828      -0.186205527527146       0.131055270223247     
 -0.517504531032774       9.361736462278356E-002 -0.219893556638909     
  0.232282978332607       4.817792888105051E-002 -0.160598214596382     
  0.522449873323306       0.496229935579046       9.133277675378793E-002
  0.990116910656742       0.235675731843132       0.307863869399583     
 -0.486221883109340       0.116161546066983       0.262404788630139     
 -0.254415467707656       0.145259049122036      -0.238427240846066     
  0.404657316159358      -4.999456861870679E-002  0.942241491817969     
 -9.374734349065762E-002 -0.132154123618782      -0.273802740945926     
   1.55413934643394       0.750638646213440      -0.753419797759153     
   1.02279326354035      -0.174220936659681       0.109622848132474     
 -0.485913942033161       0.540816273643726       9.353577611573233E-002
  0.247213708312580       0.513305953279710       0.180067689528766     
  0.508574444445954      -0.124958691174349       4.577594170453714E-002
 -0.642516635872003       3.375544934975546E-002  0.201114499706218     
  0.168355381977248       0.205435120462916      -8.577907525377322E-002
  6.120148063709505E-002  0.155222574832825      -6.375983336429059E-002
  0.453025600311107       0.607293690730464      -0.131062397127988     
  0.270785711050032       0.415749735890348      -0.285754805318147     
 -5.532691731495698E-002  1.876372769403995E-002 -0.190145818882702     
  0.376288107593012       0.620033340706612      -0.521568244108438     
 -0.325961003624913      -4.065322482848006E-002  0.404580968246215     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.40826937476496       -7.22825768386664        3.54160850551579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13087115204237        11.0079229798785        9.87471064011457     
**************************************************
     Configuration num.    127
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.201563711856060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90775416364271      -1.252299336715026E-002 -7.969829560629456E-002
  2.727453593191361E-012   7.82336087658424      -0.117110403803120     
 -3.921123247432221E-012  5.625355313323480E-012   7.76206212169518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.509251794051331        3.00667570653567        6.93739971868996     
   4.51532305500602        3.19633435775856        2.97466905799770     
  0.420479203491236        7.06387170659584        6.73458086174257     
   4.41882873960186        7.20978951255783        2.90402036133347     
   4.31194070397930        6.90425794884300        6.85361674482224     
  0.550329474389442        7.13396654652119        2.91634118064990     
   4.37917417645144        3.09484969984971        6.80311991098828     
  0.553527536817553        3.34211290381045        2.95610101603530     
   6.40272738634731        1.16349795236130        4.81394369089839     
   2.43711041502064        1.19498118982249        1.03833414996017     
   2.47880906062342        1.15810435058898        4.91347699820857     
   6.41099816727016        1.19342472063299       0.970020306697191     
   6.43793741792975        5.06719237881702        4.81998667882793     
   2.42995596819197        5.11138695306029       0.967562974408311     
   2.38753279031517        5.09741515834740        4.87056193541173     
   6.38520865197454        5.14973201205047       0.922987034275453     
   6.25555815015228        1.56994573147092        6.72468707111111     
   2.32365630410698        1.48255442725323        2.97936847136470     
   2.58782881633141       0.888952527599546        6.83178213268701     
   6.68060754759935       0.861170591489589        2.88370024255716     
  0.452846634214235        1.04370929079536        5.17341950312489     
   4.37742485465669        1.16691515834124        1.20051416252321     
   4.39146754888182        1.28047984572157        4.61881065392587     
  0.483461312299827        1.01294144247971       0.790095898320814     
   2.21335586714320        5.31856076667502        6.84978875736341     
   6.09968997377587        5.36354969169272        2.80551108868312     
   6.71447114466350        4.81689984592039        6.73284018514511     
   2.41290750968191        4.72143755584228        2.97408954157385     
   4.36841784365955        5.00356566941802        5.05480971224436     
  0.412764122347537        5.14323524146463        1.16938988539199     
  0.425773837525281        5.17594958425524        4.60534466217254     
   4.40117426688798        4.97083721165982       0.721785122546689     
   2.45879101441260        3.12243550451507        5.22513650543113     
   6.43606518354347        3.12600858390423        1.23830914097250     
   2.50736349422595        7.03222724048379        4.53298914311643     
   6.21908742271577        7.02587612494195       0.634840463174318     
   6.18389837554742        7.05363140516307        5.15902109075795     
   2.51581417496613        7.03676514260990        1.31887413336876     
   2.25018652485120        3.13747339931248       0.894183412914539     
   6.57887807987847        3.10415195632223        4.38881238775464     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.345221183012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273407937693438       0.277895872639457      -0.487026324542765     
 -0.464576486336782       0.181559403902871      -0.375012604762346     
 -0.277762240514476      -0.329406899900086       0.160447324715944     
  0.283356388540682      -0.558005295125150      -8.394151596819718E-002
  0.118785050489221       0.307440620993727      -0.513524851103987     
  0.182387889258176      -0.429372754306225      -0.228296163707385     
  1.058530094782713E-002  0.129691688120736       0.148701001538681     
 -0.548609775775262       -1.28648642356098      -0.409764269734117     
  4.629572466001852E-002  0.265922942287232       0.468707475351347     
 -1.614257611197500E-002 -0.336898450006318       0.218740311051629     
 -0.831931506982763       0.545534510425828      -0.378475324018895     
 -0.318242420678942      -0.377509555210628      -0.316804973384215     
  -1.42715956388737       0.450903087555124      -0.399707916761840     
 -0.479188603750929      -0.388253563606126        1.13472186548575     
  0.579169226447748      -0.287429206142995       0.603508151540849     
 -8.692381824511980E-003  -1.42647086483898      -0.440971927141400     
 -0.159772875272223      -0.190360971431077       0.729970779660167     
 -0.496143677219299      -0.111922033645411       7.309168970215973E-002
  0.281538193562618      -4.990453845995948E-002  0.620438093146982     
 -0.557922926396280       4.167327596206701E-002  0.146404109921095     
  0.339031216837911       1.959044240592722E-002 -0.271768231006833     
   1.03168360790515       0.504179809995780      -5.973469684613433E-002
  0.996449167251233       0.161612929899309       0.190599430885636     
 -0.585118062462174       0.107160051795333       0.176207673910014     
 -7.372033120173045E-002  0.213985555631268      -0.874038973545494     
  0.126508305910026       6.905558732975411E-002   1.21224875493652     
 -0.324713176611136      -4.938259427864151E-002  7.881212770938516E-002
   1.42863674152615       0.680305734983742      -0.681162812807670     
  0.634455982440915      -0.206190578121500       4.491577137020414E-002
  0.524832484302235       0.514786712630633       0.275715533351307     
  0.361559746558680       0.496972683379512       0.204622585176727     
 -0.232261903779480      -8.646065797438697E-002 -4.293171351710656E-002
 -0.664172242229703      -2.952868529710262E-002  0.135813861289189     
  0.135511983020018       0.313088430142425      -0.118661202634556     
 -1.897156487716704E-002 -1.194878231592396E-002 -6.885522394158662E-002
  0.364967237726481       0.802605040826033      -0.274120296344349     
  0.269948174980611      -0.103361037126934      -0.309351730816568     
  1.284040672342814E-002  0.181258361513222      -0.291822295122536     
  0.421215783616526      -0.112795067794547      -0.570649376693482     
 -0.388478025687956       0.109049131056987       0.572537335613032     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.25395956332018       -6.25954839823370        6.79631603852690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.813316534021532        10.1235649110072        10.1463865325645     
**************************************************
     Configuration num.    128
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217421373364493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89416573780957      -1.338171865509404E-002 -6.672051030653287E-002
  2.711975829610054E-012   7.84237198149427      -8.061746801698769E-002
 -3.922571342032677E-012  5.618779629827802E-012   7.76114154246071     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.445481273837707        3.03914190284727        6.96249493362764     
   4.43574702455799        3.19838408189153        2.95957890127565     
  0.348453784919490        7.02231777330853        6.74273540413745     
   4.45959304863988        7.27859108234282        3.04388482440075     
   4.25402709503522        6.93104935397674        6.75792664775292     
  0.552840374790996        7.09506262068783        2.88942382022200     
   4.38429624419465        3.18269203109974        6.79549912712398     
  0.615104582999740        3.20161878166659        2.93213589492146     
   6.46369441998566        1.27363828813069        4.89971743942538     
   2.46036090853444        1.16036615428795        1.00777893967450     
   2.45956024529601        1.21600563412947        4.96931147110810     
   6.36693543579913        1.21224785444096        1.00705451399612     
   6.45649528956730        5.12168270471666        4.82553291089035     
   2.49474003603333        5.14478437625873       0.992321261045164     
   2.49186689779692        5.09252326807643        4.86297158469376     
   6.42994963093694        5.13659814598292       0.936446009473371     
   6.23379295394579        1.56552869401390        6.89316177289667     
   2.11134253252308        1.34202935198946        3.01634671500611     
   2.80507846296110        1.08818047686622        6.84816057582278     
   6.61038286256407       0.951794213384924        2.97919770497469     
  0.506296344635195        1.09568028427791        5.19475873734552     
   4.40039169123719        1.33285923779016        1.40496842938045     
   4.41412558541421        1.52525448549710        4.74649961544309     
  0.536470469589927        1.15464107675489       0.796952851361170     
   2.21840782817376        5.36703915475463        6.81801449018528     
   6.30566966466813        5.59289687819447        2.84606701466220     
   6.70785358917484        4.90091154053248        6.80723709232051     
   2.97748471386522        5.06215297480946        2.97000698464892     
   4.41125239889947        4.92416105155468        5.16637054642093     
  0.568698029015341        5.29198754438416        1.30604287113058     
  0.515275907462543        5.37737971985234        4.57671800703171     
   4.49357811992328        5.08908323439359       0.715950548053045     
   2.15773078898274        3.16997327664656        5.13432950323974     
   6.52003972178419        3.20035587316914        1.27485865844768     
   2.70215765417686        7.09549339816375        4.71271955618910     
   6.31877400017288        7.10953657212313       0.464360491557211     
   6.24624530289497        7.07879766866094        5.06956386198526     
   2.59011004941538        7.06912800209043        1.13506687521072     
   2.53084268361525        3.13497686689011       0.690665161656004     
   6.59488551756127        3.18408522201349        4.60493965200060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.429299327549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194180965961155       0.466177815528016      -0.312876187121765     
  0.680716754516326       0.122667832059207      -0.159559630271751     
  0.246889399644177       4.817724362374141E-002  0.147147784967317     
  0.203030283042107      -0.423018807817327      -0.538425056338166     
  0.748057561447270       0.325715872559627       0.136925340920302     
 -4.033317313458953E-002  0.630883317044277       0.142916697503710     
  5.329833732499616E-002 -0.380464781989600       0.310283068448429     
 -0.579537519943618       0.297736790201861       0.165331290072643     
 -0.759575091226110      -0.870929935370443       0.344423463663103     
  0.821769486731548       0.405717942176815       0.521018487183157     
 -0.147125914920979       0.239924624049644      -0.538107587703861     
  0.380877065129363      -0.334420336807725       0.674891212969951     
 -0.454161865167679       0.379474330612107      -0.356036826818276     
  0.846280503638744      -0.452296199474763       0.229109263617953     
 -0.674358857003799       0.595781724899475       0.369609739845293     
 -2.286138722701891E-002  0.777885233017379       0.719273688685527     
 -7.642041138307831E-002 -3.135320528513857E-002  -1.01076262118668     
  0.525716627350040      -4.579666888017174E-002 -0.441163310407050     
 -9.204091117531728E-002 -0.271633867851202       0.507921153598424     
  6.176516842219345E-002  3.497672866718779E-002 -0.488463857747143     
 -0.144717843605297      -0.367476322238856       0.298120772076168     
  0.638906326260444      -0.403893420234959      -0.357337141937876     
  0.439786355500421      -0.286753878017649      -0.242534964422927     
  -1.09736295621140      -0.219722398918002      -4.557852116878072E-002
 -0.225993560404191      -0.134928842439089      -0.128282108439846     
 -0.412558595290780      -0.517515396681884       0.345774797372046     
  0.240598614510383      -0.356289813278510      -0.902658406284280     
 -0.986137140819019      -0.210626061306827      -0.676422304826218     
  0.990002637369934       8.161924043738190E-002 -0.221584767820473     
 -0.583978439845525      -0.681313117233830      -0.192278258636708     
  0.177563460607045      -0.309012460856165       0.230181283685077     
 -0.205894580263343      -0.309084724459079      -0.162243365039031     
  0.218750184481583       0.371891361034770      -0.433112554785692     
  0.100537220745409       2.929410293217897E-002  0.347856453478613     
 -0.151345781388359      -0.166323563899292       3.618828531605288E-002
 -3.436917465107623E-002  6.042016174546074E-002  0.668623135377586     
 -0.249650478352846       0.542005240193996       0.226541495440966     
 -3.402506493337472E-002  0.353869806568928       0.270196273432877     
 -0.715758317749555       0.642980508816870       0.765950233959657     
  0.116729304817307       0.366290314536338      -0.247180983591956     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8181303399577       -7.88672084885676        8.17606462891331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.89825623031231        3.40983119767643        3.95568696133094     
**************************************************
     Configuration num.    129
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217421373364493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89149155288659      -1.146126433387294E-002 -6.675312371330980E-002
  2.709315654660650E-012   7.84631058868806      -7.293613162177605E-002
 -3.922452473219925E-012  5.620856325319918E-012   7.76342964391542     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440298322125783        3.05048195736545        6.96445882624851     
   4.43714290298323        3.20372027915066        2.95457905219214     
  0.342133621865248        7.01788367304170        6.75386409335524     
   4.46828910162750        7.27858009484025        3.05927370686659     
   4.26288574080866        6.93510306534224        6.75393274451240     
  0.552917813289355        7.09976850470188        2.88868128669819     
   4.38180121820975        3.18995807007357        6.80363302765828     
  0.611007470816452        3.19261153966307        2.93174225012388     
   6.46761482844283        1.28280505123161        4.91563823780429     
   2.46553462482418        1.16048123974556        1.02051690816448     
   2.45869483274113        1.22464758422412        4.97214441144029     
   6.36974591503698        1.21601786434380        1.00936678299283     
   6.45458962859749        5.13977955866344        4.82478531115992     
   2.49929821421093        5.14425742943486       0.992827399899884     
   2.50678218166383        5.10317873737919        4.86908184197810     
   6.43596607833827        5.14335377238463       0.947064704528429     
   6.23182209872082        1.54762828520631        6.86763761019483     
   2.11261727406572        1.33206214195400        3.00296284406421     
   2.79219522646212        1.13895157602010        6.84080131689632     
   6.59189734594978       0.960194601853918        2.97225378657931     
  0.481352899039377        1.07859561949544        5.20367180936637     
   4.38768611637371        1.33560994147158        1.39837248932904     
   4.40326908971512        1.52324530555647        4.75074227584017     
  0.540066927523344        1.16405095399870       0.800580173128329     
   2.24184894268330        5.38232989661039        6.85376383543131     
   6.27152981300680        5.60182078511625        2.82225058230601     
   6.67642351680926        4.90548993153398        6.78898618301367     
   2.98673831952504        5.07568427015527        2.97368087084683     
   4.40203580991716        4.91729760540643        5.15632712092400     
  0.535655173393228        5.28325062934884        1.35417216982763     
  0.506432037576018        5.36465245804716        4.58880827149234     
   4.52894227411446        5.09923365130281       0.699685772467488     
   2.12989253979002        3.18785015527607        5.10404578105820     
   6.54253476794060        3.18146503017594        1.30444245232863     
   2.71021423762508        7.11682084408262        4.74298939519194     
   6.32282808670241        7.11528074157173       0.479545097563423     
   6.24140888810569        7.10407875028105        5.08000666021219     
   2.62809274479731        7.06272405327408        1.11915869496549     
   2.53719650408699        3.18014943685703       0.696465215648346     
   6.61216650927010        3.18007791080136        4.65336403568012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.367209104785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200310293176964       0.422677141820017      -0.333266939786025     
  0.704275335696018       8.818315985509208E-002 -9.804419165937898E-002
  0.283821313405101       6.808208393677248E-002  0.130166386350974     
  0.104447673971074      -0.298846200585911      -0.579976540522760     
  0.712909681518144       0.482036440806128       0.251192620589682     
 -6.734228918913658E-002  0.636238061786189       0.278639964709452     
  0.147946787984408      -0.405600632125425       0.257703644174197     
 -0.524684777042092       0.325471725173350       0.263101573608887     
  -1.06518150564087      -0.975214571258924      -6.433129848011798E-002
  0.721094948312459       0.485458640847227       5.262053758687654E-002
 -0.398991174066671       0.345276628474129      -0.689728137372808     
  0.261577011289945      -0.382335763259138       0.374248619190980     
 -0.487660527881705       0.106713966488693      -0.442530146550844     
  0.734293826440099      -0.187695544330254       0.745508323388571     
  -1.16561492888291       0.614622648045479       0.368295214297813     
  2.697922919952768E-002  0.568192981739524       0.284319451477920     
 -0.106721282197055       2.034619247521072E-002 -0.342412984728161     
  0.507310096756052      -7.831741245363599E-002 -0.173763908278444     
 -3.220098596136103E-002 -0.400137661283367       0.836337667949894     
  0.161868159223740      -9.692647815795950E-003 -0.216753484804599     
  0.416900182891640      -0.307985731100231       0.223681244728186     
  0.924088072876277      -0.319859262974498      -0.339405184867646     
  0.537542499974975      -0.157815555726665      -0.301924950002523     
  -1.11214578609908      -0.273375212872312      -5.953088401841160E-002
 -0.395160741272842      -0.168146580677755      -0.760102570658198     
 -0.270500428107882      -0.515965974062453       0.870425467829421     
  0.391180930585364      -0.330748670837110      -0.405867218350235     
 -0.985477713772328      -0.185648546010825      -0.653755521841316     
   1.22050657273772       0.115053402135253      -0.168070257915837     
  0.273359428183322      -0.669738551085540      -0.509408442031518     
  0.333637184810649      -9.070621567472302E-002  0.157612274193566     
 -0.915654464523885      -0.403187405382967      -0.113447172732275     
  0.283784045503536       0.198434589176944      -0.345887726598004     
 -6.010290583922705E-002  0.446003323771372       0.149145249087132     
 -0.183306800083852      -0.356911535091938      -1.363870550041195E-002
 -8.108742091243426E-003 -2.064364500415510E-002  0.572464729564959     
 -0.265942991161031       0.245678070056865       0.101317377346509     
 -0.211355012604954       0.713643717946944       0.342267637275950     
 -0.738717560406966      -4.420900671161784E-002  0.806479469954689     
  4.689964854767203E-002  0.701998705227410      -0.458716313994165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5821146501880       -8.68005760885868        9.21396782730011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.62313804364566        4.18571509581019        6.72037377831387     
**************************************************
     Configuration num.    130
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217421373364493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84739428491593       6.120631657957373E-002 -2.430193274746048E-002
  2.727897518356744E-012   7.86885634422729      -1.063088945079166E-002
 -3.945666520755341E-012  5.210085359316852E-012   7.83866245477451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.632929543504842        3.37151022046730        6.87481778880663     
   4.84939260831273        3.47893187865423        3.09166921355607     
  0.652898457103640        7.34266323448938        6.81596619625988     
   4.81567889833329        7.47975179220917        3.03759928565776     
   4.61977932077728        7.15667708505443        7.02573497663626     
  0.948184663477445        7.32304815767667        3.01014325143676     
   4.49013245621112        3.29449950531412        6.79455965439084     
   1.00415850465001        3.41293367930309        3.06560526550972     
   6.71481285275938        1.44415283629322        4.96997893022418     
   2.72100426185799        1.37906731918865       0.985553298773291     
   2.74761642755472        1.35958662531073        4.96313088440222     
   6.71945313108875        1.44370497253382       0.993669222933773     
   6.64816749738895        5.39552662620091        4.98152342330873     
   2.70858520409026        5.35897516389371        1.03954475355832     
   2.74499112968545        5.30602654375916        5.02624441288751     
   6.64978011936209        5.37878611616022        1.05496263571593     
   6.38094697129874        1.57889929324799        6.87547711390088     
   2.62000432071864        1.55096965828909        3.00700738885738     
   3.01680373016394        1.07485206599205        6.86553419767704     
   7.10041246664672        1.31721667593426        2.96787352078489     
  0.792070928517370        1.13101220224869        5.19005782124708     
   4.75227490853434        1.64057468462847        1.28152784994924     
   4.71666638950909        1.54501501499603        4.78053915101307     
  0.797850866712560        1.13199445961777       0.854549232655652     
   2.43195155464456        5.59192611737857        6.93617785481519     
   6.35540708113468        5.59377995247826        2.95583234926769     
   6.89231728745795        5.42277184146055        6.91894629939074     
   3.00098302803894        5.01815625382911        3.05164990721700     
   4.61543239496293        5.15468487301055        5.40837834070046     
  0.783285602671473        5.52969515834515        1.25669063987415     
  0.744495781706970        5.50563730812247        4.61336108226371     
   4.66683856813251        5.14727613045517       0.931903111766680     
   2.42712407785547        3.36085432295985        5.21176529366620     
   6.93377015925177        3.42752432461535       0.993073150424665     
   2.94645866002239        7.29088952257007        4.78512094462164     
   6.49293515110559        7.30109516043229       0.962740998663255     
   6.35851063872143        7.30929133097229        5.12633892657376     
   2.93056327315701        7.26031062932784        1.38368584533612     
   2.53050125349176        3.32041770070914       0.668232678380411     
   6.98848286933992        3.39244751255033        4.73609891483246     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.231384659826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.633461034971659E-002  8.267677004926248E-002  0.304147107198065     
  0.140864983550012      -0.358492306285739      -0.631116339340885     
  4.629792635214322E-002 -0.866927914983285       0.747295700413285     
 -0.243899013786244       0.121443562858315      -0.156399257980753     
  0.453375157177687       9.404781771294987E-002 -0.230218374241170     
 -0.166140980804507       0.189086330688307      -0.243255610590999     
  0.321246602970403      -0.719053994178354        1.40546322281166     
 -0.651603417377628       2.185840959915669E-002 -0.524278723594449     
 -0.711093719941271      -0.435835522830512      -0.916017773745509     
  0.821259691993010      -3.613234163365679E-002  0.685557857426913     
  1.318186350336742E-002  0.146507645048434      -0.160606038930899     
 -0.633262363800429       5.347486100871712E-002  0.465823224844976     
  2.101376495274343E-002 -0.385389542375615      -0.846589371429293     
  0.359840526438163       -1.06301367162052       0.296987511106979     
  -1.19037833974806       0.972913761339709      -0.849000151996637     
  0.263080025506458      -0.256077345056153      -0.359799153171491     
  0.303829043912624       2.793647560685629E-002  0.482952159155608     
 -0.143307017212758       0.271381768199821      -0.393409452340025     
 -0.332964391776017       0.291066514881379       0.976140914469761     
 -0.649715652402184       9.312585913867179E-002  0.264732299735506     
  0.442673859936774       0.399874277866188      -0.219878468182400     
 -0.407863893697083      -6.953784685391860E-002 -2.578413988893498E-002
  4.264850091849549E-002  0.779119774899458      -0.435460129094483     
  0.409264065637850       9.012918671677057E-002 -0.480477131895962     
 -4.926101295634767E-002 -2.724861332826060E-003  0.268973222392038     
  0.127064789245540      -0.713944003436556        1.24409567755650     
  0.210136957077858      -0.503965968986706      -6.998972539683915E-002
 -0.299031799469391       0.186300952693500      -0.125553375333995     
   1.36911027155120       7.709014564102581E-002 -0.760283682639175     
 -0.252549493416311      -5.369859608171972E-002  0.343490114084863     
  0.149586856071689       6.370358328524806E-002  0.529177290578056     
  0.194731865848765      -0.300490734981850      -0.761129690925180     
  0.484757772005986      -0.403275585093304      -3.413093327189198E-002
 -6.830887932458922E-002 -0.308764331064562       0.674592184028331     
  6.451809200832520E-002 -0.632611803380327      -0.390230684942002     
 -0.258159330073851        1.13038962896645      -0.282668343725471     
  0.190152795026307       0.747354866097553      -4.655102241560861E-002
  0.173078931786187       0.447931509543667      -0.141500354614059     
 -5.954092012173049E-002  0.468687069348885       0.112589744077982     
 -0.567213605427617       0.344727949165620       0.284594145318971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8568335297629       -16.9171712117053       -12.1730368844307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1234503972731       -4.20555089955717        1.45810006639285     
**************************************************
     Configuration num.    131
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217421373364493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85628588593200       5.518010406515005E-002 -1.821551179061347E-002
  2.732355137496309E-012   7.86681903121563      -1.149430841072143E-002
 -3.955083399975002E-012  5.223939960668129E-012   7.84124103710915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.620409101849506        3.36723369553532        6.86034149760402     
   4.85657375431554        3.47537600025596        3.10362526018329     
  0.663257166681313        7.34001089987201        6.82181632433838     
   4.82274483878148        7.48207242507669        3.04122218741598     
   4.62717695126873        7.15297727486724        7.02724403957521     
  0.950092470824498        7.30773720677031        3.01254588993294     
   4.50080771851268        3.28908144715648        6.80345089319879     
   1.01148114020501        3.41786885883796        3.07606790159271     
   6.71290885080026        1.44256330843089        4.98397866816037     
   2.72121590912450        1.38660625698823       0.979010790579156     
   2.75465311777822        1.34506134685528        4.98031066225885     
   6.73135690837557        1.43386027013711        1.00362577326319     
   6.67603585619752        5.38210785737552        4.99490585739900     
   2.72189388205138        5.35379518610082        1.04403393132953     
   2.75175693861781        5.30215571872886        5.02892457641707     
   6.65383431198790        5.37578945424075        1.06841872905566     
   6.38271012568850        1.62141729002575        6.86942528458993     
   2.63639822437336        1.55095251378003        3.00661984044450     
   3.04284696433199        1.05181025188438        6.85168583923727     
   7.11926850088719        1.29468353479304        2.97058406136746     
  0.789960485216556        1.14975636621761        5.18504051576581     
   4.74375453753731        1.62888759355248        1.24989265117922     
   4.74934755170893        1.51954650826849        4.78894749740425     
  0.802197321212838        1.15164649182458       0.847883192327446     
   2.44031951316461        5.59871237523886        6.93567399007437     
   6.35081232871660        5.60122859548091        2.94055745967234     
   6.92691898509773        5.42677606899855        6.92764889920405     
   2.99076512918301        5.00736429762111        3.03967717221412     
   4.61845815379071        5.14687970098433        5.40360541521483     
  0.799828404659576        5.52985441229278        1.25707978349525     
  0.739435287003901        5.49220520715527        4.60519878107328     
   4.66977770146151        5.12900438993340       0.920403469552115     
   2.44895777529470        3.35346621221418        5.20286775522229     
   6.92772471500281        3.41964483043347        1.00271244560594     
   2.98495668714540        7.29913334441372        4.78193496602800     
   6.52949561919043        7.31294243204372       0.943626484795797     
   6.40314436276750        7.30685520796344        5.14373751817135     
   2.94291170989545        7.25397478747095        1.37255484170999     
   2.52911198593386        3.31192338870951       0.699482474567132     
   7.01553244772382        3.40607808946362        4.72371669106770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.106979135355     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186923346681427       8.237506673554311E-002  0.435782970878611     
  8.714848660010743E-002 -0.377418067485801      -0.653857916082811     
  2.859885646841259E-002 -0.774365347063498       0.716128647766413     
 -0.223940346409026       0.159145794422630      -0.170189114853235     
  0.581659014258385       1.066864995161030E-003 -0.213014501977666     
 -0.128122479363658       0.300875100557881      -0.256431558265939     
  0.263660960065936      -0.641324013989452        1.37893651277883     
 -0.594893743454072      -0.144275465353996      -0.640982788428037     
 -0.178992118716114      -0.495039148478331       -1.20913605295795     
  0.951018327501613      -0.302214533748479       0.855667136158895     
  3.601607266490751E-002  0.565971915653297      -0.735539535679815     
 -0.750019113040130       0.206298624155046       0.402021230679726     
 -0.388684628170935      -2.959425120350664E-002 -0.955083436932066     
  0.219210093669580       -1.09451833877351       0.217986202517423     
  -1.19365845276879       0.980359020230654      -0.952733540930953     
  0.452695254252657      -0.238052948616147      -0.725171779453762     
  0.381446764875217       1.365157604490595E-003  0.795091657779837     
 -0.106521642322374       0.224162431920687      -0.383514680072982     
 -0.556211309780709       0.458330005914136        1.41507723421725     
 -0.750910649941390       0.133958545924783       0.260165391786329     
  0.358062076302673       0.279230324392851      -5.896056719303599E-002
 -1.168607597481089E-002 -4.772260550635093E-002  0.106980160138809     
 -0.169138891861341       0.874378473296193      -0.502974149450040     
  0.164037247833396       9.280424606172313E-003 -0.610108050698856     
 -4.879136923929530E-002 -3.109215868862782E-002  0.328588798311511     
  0.209672652732272      -0.753344949740850        1.66425004970945     
  7.850573989777196E-002 -0.608186518153615      -8.975306767355122E-002
 -0.175457345650623       0.243527790396736       9.240219155075885E-003
   1.53669525150154       5.092302554014727E-002 -0.710764595784863     
 -0.535744538928247      -7.790561205976523E-002  0.322870540936272     
  0.442284660094559       0.126258541817275       0.562083946228725     
  0.400705159530403      -0.217340965079793      -0.726987331431880     
  0.417955620410130      -0.304403250223690       0.109163862792661     
  3.015262667715043E-002 -0.210295245316625       0.677403586421942     
 -8.133844981883324E-002  -1.07804922349334      -0.377337276442658     
 -0.369659496897732       0.856220938473182      -0.316935733516071     
  0.127459359907048       0.754788964426655      -5.581740476258595E-002
  0.146733291544721       0.481014170133365      -0.152509561707801     
 -8.699820932836823E-002  0.669686715923283      -9.881870718459311E-002
 -0.755016883245729      -3.264699474051862E-002  0.339563995158631     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9096996852970       -13.0579976237942       -12.5394637866895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8180579486802       -3.85538516489871       0.577893484461434     
**************************************************
     Configuration num.    132
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217421373364493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89155065531575      -7.071716606997740E-002  7.702456322647792E-002
  2.711322890127734E-012   7.83551544816008      -5.049459863411771E-002
 -3.960920029246184E-012  5.232427758203057E-012   7.82550968446846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.673788802837854        3.22398024577749        6.77464692059006     
   4.87900967423149        3.33769544179224        3.09692208658125     
  0.785814812159957        7.16905954879702        6.95861805396653     
   4.85089598630999        7.45323397000541        2.97520733479904     
   4.75915166957094        7.03521571113051        6.94137181879358     
  0.962482378422272        7.28531921762660        2.97366351154433     
   4.61096297398168        3.15335692760796        7.02142869969903     
  0.908304216724313        3.38618396932645        3.03983533594419     
   6.74206864755658        1.33737547175398        5.03828618532107     
   2.82702790429279        1.38115131257066        1.10062620732108     
   2.80722031165385        1.31277687617671        4.98555131125844     
   6.72581699665284        1.40344735163073        1.12298065009620     
   6.80530335587704        5.28177438920998        5.01970384139157     
   2.80781896702521        5.22779492462521        1.05480645234615     
   2.89247783841839        5.24099944312688        4.94026254272078     
   6.77643643822888        5.21741639013745        1.12453195759099     
   6.55617967445503        1.63979036337039        6.99291871561087     
   2.50746829816709        1.52195304888342        3.04043837631907     
   3.00603315468151        1.14548377560133        6.95191639037513     
   6.80497798989011       0.951132182225426        3.06020818803202     
  0.818067354389859        1.21974918268809        5.14865037379288     
   4.74700185541619        1.61605248712253        1.31621452038451     
   4.79740154883332        1.52025100329391        4.83127085196637     
  0.833773196009160        1.22476340312780       0.835398370831665     
   2.70668597405215        5.47303684658721        6.91234664235299     
   6.50769250060313        5.49204485190227        3.00812626008324     
   7.01694636859358        5.01126252417672        6.98079244823850     
   3.05289465256780        5.02323970175792        2.99307444225298     
   4.75949725236817        5.07323066666909        5.18549019702572     
  0.881394329168874        5.44544390784354        1.40455922885904     
  0.828316111100915        5.49118651173989        4.82509285050868     
   4.80155865016894        5.09248841397281       0.746992354285093     
   2.65039385330759        3.33529407132903        5.29019581988378     
   6.91377492622816        3.27436050466466        1.66567301587149     
   2.97650168623799        7.25848010710716        4.67175210610017     
   6.52216991219653        7.20340704623714       0.817073714127534     
   6.67118655266160        7.20240384402701        5.31322564876321     
   3.03271020306361        7.19755963539706        1.25185666785516     
   2.50153914448541        3.26766765644144       0.825817112037522     
   6.88061372724531        3.32446771454719        4.80452648170593     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.564171501301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.763057912017928       2.478431875059262E-002  0.580221193233893     
  4.663289014043509E-002  0.386851173129366       0.245392473285974     
  9.485771119775574E-002  0.135951506677034      -0.176457004178524     
 -0.312700659873397       -1.04285442529483      -7.267924167154599E-002
 -0.254323843889995       0.348982175231051       3.153956674681557E-002
 -0.327659089120978       0.275356951897856       0.227484934318361     
  1.874155777746800E-002  0.486838786371306      -0.557631227313460     
  0.243551813117712       0.127831374840855       0.149651028520509     
  0.208091812076004      -0.319854477765339      -0.172842337939635     
  -1.16409550727571      -0.833247364052074      -0.648879869620229     
 -8.601073387328434E-002  0.983938385292814       0.463739854364000     
  0.677658160443920       -1.27510739280295       0.261777289005805     
  -1.29177505171296      -0.453960495736204      -0.529402842242262     
  0.609825330754250       6.859985504888569E-002 -1.269317172323365E-002
  -1.41842038286102       0.833726927299680       0.408736973182304     
 -0.230573986015648       0.393097659648561      -8.392604346160676E-002
  1.491294688391034E-002  0.126528995836722       0.156475497333927     
  0.353737356685898       0.192545863994086      -3.818758107608315E-002
  0.237579150128924      -0.388762306276216       0.116438660977698     
  0.817555556665855       0.427193786969297       0.417373486675755     
  0.236502278394728      -1.531341914402464E-003  9.442433576723561E-002
  0.408882423312257      -1.431406667033707E-002  5.306786936504881E-002
 -0.585623404578108      -8.503794215938847E-003 -0.142596946656723     
 -0.490009977641466      -0.212702528021600       0.103049548127038     
 -0.527150507106721       0.265965805007034       0.120852903709124     
 -8.760611360386707E-002  0.276692982976377        1.17910796538247     
  5.629891989131182E-005 -6.002121637750480E-003  0.206309843184473     
 -3.859828722013752E-002 -0.188536996310154       6.912067231364852E-002
   1.27617575021882      -6.909695720072050E-002  0.157205987498463     
 -0.578640190814264      -5.127387818535156E-002 -0.606466776413030     
  0.993933643220710      -4.810842084732504E-002 -0.456505589442149     
  2.126007938260393E-002 -0.467735578972906       0.371628753673261     
 -2.335352495930574E-002 -0.596874475743874      -0.368975287960786     
 -0.181431567069638       0.246914164216922       -1.18100832419458     
  0.177981126222428       -1.05280438580782      -1.387749429985840E-002
  0.266631098666194       0.270834918943878      -0.113783910793599     
 -0.276329942164340       0.528772772420389       1.951225005874604E-002
 -5.349290609599271E-002  0.368524998146824       4.040960470265629E-002
  0.200597288026306       0.839192685769275      -1.017147405395621E-002
  0.257873982165497      -0.574671817666141      -0.290675547263150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2504522946679       -14.9329142476752       -16.4466994284947     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.76335518410935        10.2056970459059       -6.41215590934403     
**************************************************
     Configuration num.    133
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.230436363600639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89091330822080      -7.779793214504564E-002  8.080323639789916E-002
  2.710999571456953E-012   7.83261187066457      -5.135116946311300E-002
 -3.962104421282880E-012  5.219015046676396E-012   7.82065818802544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.703223131885299        3.20958890996746        6.77890263013069     
   4.87702266559383        3.33090850353307        3.09047097927742     
  0.796349439505933        7.15607517569548        6.96907818244404     
   4.85007011910146        7.44029764874168        2.96282364725071     
   4.76354441666669        7.02911239179434        6.92916577562387     
  0.959809890240822        7.29906608524294        2.97393269641122     
   4.61625280636278        3.14661797650448        7.02744191899021     
  0.891895648980551        3.38397689882528        3.03251588995193     
   6.74753322609039        1.32691394562273        5.03758238274737     
   2.82981374425738        1.37242241478789        1.11092487011204     
   2.80830824924796        1.33509282709360        4.97199450324113     
   6.73153815634701        1.40000231964146        1.12479993872767     
   6.79789042670376        5.27391494492344        5.01024398454835     
   2.81249444139101        5.22724704594058        1.05120189178096     
   2.90899322365454        5.23793511943266        4.93808552865941     
   6.78552810630359        5.20434349612127        1.12594844803296     
   6.54024672285041        1.59818051876766        7.00474013413738     
   2.49183330180981        1.52425645686136        3.03180182108659     
   3.02467496536872        1.13563489593642        6.99326261143078     
   6.81680650475634       0.925228542137775        3.06615789014559     
  0.824197371374767        1.19957686114975        5.14048474151912     
   4.73849268397213        1.62496928493826        1.33924819996281     
   4.79559847743569        1.48960446813535        4.85298222915020     
  0.837931517749952        1.21570068397756       0.883839837650665     
   2.70235786347311        5.46459054512447        6.90193853381881     
   6.51579125454960        5.52633361465605        3.05121464570366     
   6.98583672746325        4.98300265237115        6.96721719204533     
   3.06906982504165        5.01542191511784        2.98052614040860     
   4.78095842467086        5.07680333093473        5.20225845890681     
  0.885396115188414        5.42921364856790        1.37713019501032     
  0.833807614245730        5.48280241675656        4.82133884224937     
   4.82337129173119        5.08287964737902       0.786566728398385     
   2.62681183388724        3.33031322237082        5.28544397088836     
   6.91466820798122        3.27077579940032        1.67542051131363     
   2.95450701559348        7.23476849503044        4.66999378526349     
   6.52653604012442        7.21749435001390       0.839648758001392     
   6.64303569001087        7.22373022323873        5.32489312683058     
   3.01819809318591        7.19524309725660        1.26541540679027     
   2.51853427306480        3.28713311367089       0.830703525433200     
   6.89942690536558        3.32531452147049        4.79907864576839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.647623614321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450327820169315       0.124584459953231       0.563902597590962     
  8.338336753393688E-002  0.424587743043243       0.349879106245230     
  3.376011628127086E-002  0.157606085768912      -0.278549047878396     
 -0.305893219471254       -1.01571520074382       4.680077602563675E-002
 -0.226936225621069       0.375929837804258       0.138575716080145     
 -0.351752413808686       5.020973887619407E-002  0.214799077484749     
  7.821923955251280E-002  0.491693337833064      -0.539564721427724     
  0.424723831985855       0.190194539934211       0.214064467934284     
  8.712692589024722E-002 -0.134766770112350      -0.156872925201552     
  -1.23866851192378      -0.490691098976044      -0.546250738876845     
 -8.775314372870273E-002  0.200634090529016       0.767751061283259     
  0.548665242079652       -1.38257707610608       0.509222801989120     
 -0.888324022966511      -9.867125781510780E-002 -0.260640740565130     
  0.730111966212844       0.151578819061774       5.670715692444179E-002
  -1.62567689076725       0.830486628236013       0.204525771045815     
 -0.318252656579164       0.656303573796634       0.243536978781496     
  0.138627135285520       0.372861642786380      -3.298261949117003E-002
  0.442743830671080       0.212144977546161       0.280490063440036     
  0.142936507967192      -0.316797739116270      -0.613041162670082     
  0.717575608483602       0.611864561830621       0.432939081643631     
  9.135614531477491E-002  0.111037028481445       0.174699043329732     
  0.635030091274256      -5.533330959238970E-002 -1.919343855917056E-002
 -0.420140329428455       0.181618863818452      -0.231040358904929     
 -0.496547161733926      -0.140411988223524      -0.118583503834616     
 -0.412202854934592       0.248775099567041       0.234014244587545     
  2.342121383012364E-002  3.310424548585587E-002  0.355680637390093     
  0.147565802763465      -2.176260696165933E-002  0.473333736944959     
 -8.424430569337298E-002 -0.193109733084739       0.274397760938987     
  0.957557094044110      -0.174846143689326       0.110845527884981     
 -0.541876094658678       6.603183508325514E-002 -0.478660150571639     
  0.807799024265018      -1.202751774000177E-002 -0.416606527529195     
 -0.285544002352419      -0.402282149064629       0.223204895908894     
  0.244334341248529      -0.536417309139377      -0.404442670734716     
 -0.246279944766057       0.290072042622129       -1.21250499379122     
  0.297831639873440      -0.530038627663945       1.851763298546521E-002
  0.213498000132696      -8.950131949082668E-002 -0.230333192258315     
 -7.472309555384135E-002 -0.156935340668343      -3.842244462039469E-003
 -7.289737937457071E-003  0.385255142662337      -2.712778660765919E-002
  0.149847579432674       0.273764585434132      -4.969527797500711E-002
  0.163290571453673      -0.686967079397721      -0.270209814909340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4319063134200       -17.5759956236487       -14.4169434632387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.27526829044174        9.60529297430433       -7.00703684132119     
**************************************************
     Configuration num.    134
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.230436363600639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83379125527345      -0.170837949852300      -2.740240120956879E-002
  2.667004000084607E-012   7.80424226310988      -8.250201791856877E-003
 -3.987014740088659E-012  5.169091437205492E-012   7.83527055311781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.916241335372619        3.19325769699707        7.08120385942141     
   4.91618935778599        3.33655735063898        3.01886470688000     
  0.859029445647339        7.06816172140229        6.95909895888848     
   4.92642211954239        7.05788812188341        2.96962596322314     
   4.70409659861166        7.17528057201944        6.86586258903284     
  0.917185274055376        7.29585957776779        3.15470526865813     
   4.82857974848020        3.23580672808153        6.95068042356137     
  0.926128557109586        3.50566605649148        2.99993818766755     
   6.80672490651466        1.24117459733097        5.00904032185045     
   2.87608580954180        1.30672115866606        1.09106850455841     
   2.90151407599274        1.29415800860556        5.01044285599798     
   6.75987400761903        1.20008537891735        1.02446168886510     
   6.79730603105989        5.11564985466774        5.03535426639747     
   2.79824722380326        5.23574283724302        1.12001078228629     
   2.81240050923876        5.20733960855197        5.01462565722975     
   6.79142600027208        5.11556293522401       0.985529152878694     
   6.48896622254285        1.50600112634213        6.92988111978836     
   2.57199350817135        1.54965588368011        3.03303780153032     
   3.13562682967883        1.08596817321352        6.91360013282572     
   7.02974213428043       0.991485095532443        2.99220118163031     
  0.900260346646521        1.15440861110798        5.19869651419919     
   4.81904259295654        1.35037268555989        1.23087448099116     
   4.86144580376351        1.39434036789142        4.84232373337706     
  0.930423478483989        1.22119604339365       0.817286959531358     
   2.72808202534077        5.54472798431882        6.99078709601903     
   6.52685690969374        5.27731102657012        3.00618040596604     
   7.18856408797595        4.88918496995865        6.87757433028761     
   3.03720872209615        4.98646614924825        3.06059097307436     
   4.76858253066792        5.03677848568154        5.05626514657382     
  0.862250780182238        5.47446165479448        1.38720510155931     
  0.830123833930218        5.57266557459788        4.90311430012458     
   4.79992249812086        5.06329642545302       0.771897564278299     
   2.65950690735184        3.32309326555503        5.39221490204977     
   6.91371059368688        3.12433773262613        1.33359447602115     
   3.07231931780178        7.21415677954691        4.76736014861967     
   6.62339499672994        7.05461276568591       0.755638699989058     
   6.59360912745892        7.06663225984425        5.24224673282831     
   2.89654577369116        7.13651047510747        1.38775188542338     
   2.85536559270303        3.22556718892427       0.946220766416302     
   7.06101249549714        3.16069373351387        4.85192289657243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.404710729228     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.104782825921566E-002 -0.231905669913330      -0.371255721786010     
 -0.166436562913418      -0.510231981194572      -7.961816061418921E-002
 -6.700119175207130E-002  0.871167629253982       0.196733603983809     
 -0.340976069229057       0.437601130726344       0.243393393558204     
  0.617016286174760      -0.714396135371017       0.244709349441655     
  0.307619521473385       0.124438921084467      -0.481622976034996     
 -0.594558879444087       7.355952611811517E-002 -0.101092131028229     
 -2.926062510588524E-002 -0.731148185171173       0.498116619686762     
 -8.309604573631676E-002 -0.451284839316337      -0.592126688509201     
 -0.198078826280331      -0.689743982599898       7.399448815470670E-002
 -0.766207404540435        1.25106832130070      -0.670016154561008     
  0.540354969636471      -0.322951919886655       0.504705588616756     
  -1.20532270169120       5.194333997191518E-002  -1.32061408328463     
   1.07391478172596      -0.475048627682966      -0.652700872600716     
  0.283762430370807       0.837201600563993       0.269804839249080     
 -0.628724614070164       9.311729714942282E-002  0.777289293530020     
  0.514998985108758      -0.103876640033064       0.183128296107757     
  0.163644303380989       0.280015379442048       0.355416692138201     
 -0.490827680950538       0.474150011514035        1.06409961610558     
 -0.409268517114204      -3.315080247219617E-002  0.352955544990496     
  0.504191116518981      -6.615669796520528E-002  0.387928071150888     
  0.236608660198630      -6.322722844446318E-002  0.382702725089776     
 -0.250126290324743       0.460954565350474      -0.537577826958402     
 -0.582651485005574       2.488717822794633E-002 -0.119257056612020     
 -0.267053931796279      -0.271527039384710      -0.155597574749711     
  0.369430310475513      -6.011902288289335E-002 -0.105196515550025     
 -0.714973145642919      -0.200233686375557        1.60705895107429     
 -8.376595432290065E-002 -0.169417801203509       0.190791254485918     
  0.520678190528654      -0.411602807115133       0.544370994420332     
  0.336402223516643      -0.354958964978084      -0.183469817521362     
   1.66757608704141      -0.235556561660508      -0.681905900198832     
  0.154291900369045       2.595302920770253E-003  0.222359953342299     
  4.828109142822583E-002 -0.741153102407117      -0.420278671281682     
  4.874979561198659E-002  0.727950893727338      -0.301181896186773     
 -3.021123418918297E-002  -1.07623378678950      -0.375092138699136     
 -4.148962021555916E-002  0.124194521359371      -6.239169319963566E-002
 -7.024372016292259E-002  0.249451870243703      -0.102736025686834     
  0.298932570470151       0.688661432781385      -8.285994523739118E-003
 -0.466917829941511       0.902920757004697      -0.367372197085019     
 -0.151345902036954       0.240079002507138      -0.410829143223195     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.66183924055043        10.5698654636235       -5.44486877435454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.16987020599882       -2.24427179946875        4.12035841827767     
**************************************************
     Configuration num.    135
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.230436363600639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83483343722939      -0.169650105114362      -4.065569763224836E-002
  2.665670811358048E-012   7.80998317267350      -1.012220505318011E-002
 -3.992074866882401E-012  5.172014848113448E-012   7.84353886184235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.905041567355895        3.20382779947923        7.09389591743334     
   4.91846375843002        3.33380502741673        3.01249524749452     
  0.858399608943036        7.08553995905493        6.95047606341633     
   4.94082097252215        7.05722897890866        2.97835826394876     
   4.71159176567583        7.18454796093380        6.85930599266077     
  0.927276205453017        7.30028998333973        3.15758448898909     
   4.83627139252422        3.24962798285068        6.93664754670994     
  0.937997922187176        3.50804348471464        3.01435552515012     
   6.81917778123469        1.23951877611780        4.99093877695724     
   2.88068102875015        1.30660635912519        1.09022423560179     
   2.90070714825376        1.29890734515783        5.00947833632777     
   6.76559270867080        1.20427476163590        1.01166772374213     
   6.79471779206646        5.12776952099959        5.02261799300551     
   2.80197731933095        5.24700344517995        1.10881640630664     
   2.83040704155231        5.19851558936055        5.02546394918487     
   6.79013957595188        5.11323783170285       0.974208392547345     
   6.48375162302091        1.51371297768824        6.91267545619082     
   2.57700062210048        1.52734511188976        3.02350591460056     
   3.14622992408931        1.10730264666799        6.94278082084844     
   6.99133427814255       0.968118159701126        2.96830915647373     
  0.925070753240561        1.14538831075439        5.20055682153163     
   4.82476074293113        1.39317122605676        1.25348132748891     
   4.86588927827813        1.38371876334344        4.84941296001934     
  0.922424155336505        1.24280596004564       0.823111585145490     
   2.69713930705590        5.54093694343753        6.98807548338758     
   6.52158459802617        5.26020044986499        3.00921605216271     
   7.18886261355186        4.87764075406771        6.86177926848057     
   3.04879547349207        4.96877398837051        3.05712460917524     
   4.76514095947713        5.03589714452183        5.07540582485567     
  0.864735475421574        5.45083087059286        1.39799264779817     
  0.824102810867353        5.57526813410168        4.92507266344966     
   4.82982468583135        5.05621180700382       0.754062568862740     
   2.67187755693045        3.30855425058672        5.38417452737430     
   6.89611954833113        3.12052201509798        1.32572245117907     
   3.04558737574142        7.21329751906881        4.76394999035371     
   6.64816314308660        7.07463244032738       0.764335404824917     
   6.56713910209410        7.10028778975072        5.24138841290522     
   2.89559637412847        7.14491659406093        1.38744472210381     
   2.84790554928616        3.25773007717870       0.958267498516153     
   7.09368615429944        3.16687888026859        4.86062399317124     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.426878949274     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.844789662663571E-002 -0.240895123765622      -0.432472727482867     
 -0.180576677248975      -0.571991240960715      -9.134897429732050E-002
 -0.122484909668917       0.797544529287305       0.277697004296284     
 -0.431979027023095       0.507493307682408       0.195932942731288     
  0.507973584385946      -0.626644818946615       0.296065190924708     
  0.269924096951492       6.175625547770711E-002 -0.507442981123480     
 -0.593632490626086      -7.546534230909452E-002 -1.252804123937327E-002
 -3.240291843779047E-002 -0.717479453473753       0.398044870252253     
 -0.201196985729317      -0.158341247993182      -0.487881610974682     
 -0.195910082640265      -0.293092002784305       4.320832609701791E-002
 -0.508184380753372        1.03008949048544      -0.394438913701321     
  0.354749834104671      -0.215179771636246       0.365155792857714     
  -1.14011937271107      -3.712930104176307E-002  -1.19460409697574     
   1.07973761879113      -0.547368771570221      -0.477986248981627     
 -0.169107894969015       0.968199940568009       1.217093757773145E-002
 -0.328189376020640       0.208443333945558       0.734183551910306     
  0.596558191584042      -0.184609251815052       0.359584508999477     
  8.332023899343406E-002  0.348512611924729       0.580094426499643     
 -0.467985786289808       0.363166330407818       0.575095679695276     
 -0.185798137663484      -3.899472287105575E-002  0.608072250046289     
  8.858604266657291E-002 -1.522666041247189E-002  0.313117501152171     
  0.171285904399620      -0.226680977976776       0.270853160247455     
 -0.202720381470111       0.519343485090802      -0.566729471922609     
 -0.429667292880561      -5.925460960850591E-002 -0.155641834953401     
 -8.591206933179588E-002 -0.257491516290506       3.915297552411261E-003
  0.381795029306884       3.181889336187108E-002 -0.255363427713119     
 -0.796960287419615       2.329331068039064E-002   1.87464734303327     
 -8.834455408398524E-002 -3.580740986028576E-002  0.244825475290002     
  0.685993087259903      -0.348137029096470       0.498574127441928     
  0.418089216592820      -0.256906939793929      -0.201064213586169     
   1.79994133539713      -0.138216540098350      -0.833281799341264     
 -0.330417889887365       0.153897142822355       0.192113153373121     
  9.047357652990966E-003 -0.616123355241153      -0.348126618894826     
  0.184899056357107       0.881316822684914      -0.263260463612577     
  8.691141578401644E-002  -1.02329467530955      -0.291990482121931     
 -0.139256173055927      -0.226987234930159      -0.186500555730332     
  9.799020493959547E-002 -0.281553107376110      -0.168694591626462     
  0.353549199385317       0.771004791966241      -9.683459908310627E-002
 -0.429178655726711       0.318734907936766      -0.392194669379326     
 -0.208084198130447       0.208746347527285      -0.486477325352233     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.46721571048781        6.16306026708261       -10.0162798809477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.83934538068346       -1.16792577598100        5.08349607619084     
**************************************************
     Configuration num.    136
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.230436363600639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87001121868408       4.653726378092909E-002  3.981830009791899E-002
  2.492748428033641E-012   7.85753725046173      -1.798376999809386E-002
 -3.986238263046012E-012  5.000982380760897E-012   7.71884879870937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.948009384967883        3.36571279118168        6.89074288444589     
   4.97330078058967        3.58971566561100        3.11406027269081     
  0.941781905071237        7.23084336850665        6.88099699472018     
   5.09393071939563        7.57241482749307        3.04245519896099     
   4.92232954799683        7.12006713282816        7.02246252866343     
   1.03093651597166        7.44569624419234        2.97792862913148     
   4.79459256870865        3.31667786441530        6.89797262467552     
  0.997924664045925        3.45451283370910        2.97157314357695     
   6.88091308999177        1.55113045574636        5.04470744652429     
   2.99979958525065        1.46405122558698        1.10328094294182     
   3.03200585893693        1.38249137264864        4.95730171550154     
   6.93503511934037        1.44994687325794        1.22476141157845     
   6.88036386525125        5.40678011018292        5.00607395712278     
   2.96040070068051        5.33645152526201        1.07595344549638     
   2.90552234030596        5.37287187915430        4.90264243860644     
   6.87021785175171        5.43921285280797        1.18440350793369     
   6.79228150688373        1.86178963643287        7.01742853607119     
   2.64752709426729        1.62300716668528        3.04152637370830     
   3.32510615898481        1.21568020819738        6.91336486373787     
   7.08604259314889        1.44078015439317        3.11586785466095     
  0.985699074742014        1.10823422914257        5.18965515676225     
   4.94560275071191        1.63878018149077        1.51702354016371     
   4.91353389452542        1.79121472297397        4.75914155314707     
   1.03138847671595        1.27406361110888       0.913140098235324     
   2.68449641698333        5.58226186560646        6.83677695152324     
   6.46271103566538        5.60713962774034        3.13449614775469     
   7.10179745843325        5.16167002685699        7.00664858905389     
   3.03936656374113        5.09240961590740        3.02068403544958     
   4.96121898231802        5.29292723100590        5.22148031589423     
  0.939029390679631        5.50470364510057        1.36487952815406     
  0.951131808624400        5.66447676269705        4.67321676266884     
   4.90445808615316        5.18420387898552       0.840092651479561     
   2.67728674720030        3.37980452461024        5.23548982553744     
   7.06832879715485        3.45132947031197        1.47684945463645     
   3.33266863934940        7.26373612038056        4.69034654131701     
   6.73919822620531        7.37520202008586       0.907298141371196     
   6.61907012532348        7.43321165327353        5.11745328838203     
   3.11396215455416        7.38690301505489        1.40300423010970     
   2.82439212019580        3.44662627280767       0.829336243743348     
   7.12598488842918        3.53655171914065        4.70004060872382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.301435925820     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208830882873852      -0.291583179388140       0.235893779768494     
  0.220914549890186      -0.296966215815100      -0.405092091998388     
 -0.354703225388887       0.360337352211156       7.677670762626372E-002
 -0.636529319061633      -0.180613730378402       0.293611693544064     
 -0.420969345902182       0.434046401887996      -0.902440245010119     
  0.331549372533957       5.256686706840596E-002  0.217304857829468     
  0.221548251072539       0.332595067668349      -1.437822307955595E-002
  0.547856784607161       6.273612197806082E-002  0.343952403515565     
  0.431650301704129      -0.280817964476725       0.198693937027554     
 -2.690384195862813E-003 -0.180383463023467       0.544084593972112     
  -1.30664130171553       0.219923624539716       0.325474173539748     
 -0.414044032114168        1.77290467406245       -1.46511065138908     
  0.140191176489149        1.02389848709390       0.475538244035137     
 -0.698596519633005        1.38564475933537       0.624467410156552     
  0.733761203524300      -4.159187484717884E-002  0.594083200156910     
 -3.512308648001101E-002  -1.43395105056458       0.231598234314166     
 -0.325192518366352      -0.554794319930059      -0.668454953784009     
  0.159814499751759       0.175619554115262       0.127758584972268     
 -0.142910545026734      -0.174869051208515      -0.199812481570786     
  0.301259601031628      -0.874509425522924       0.579886856485032     
  0.412169084747530       0.213685319727101       6.842353910664721E-002
 -9.043784312775981E-002  0.170596822729827      -0.473478106824990     
  0.560960324386873      -5.315392518040709E-003  0.155574153853886     
  5.303234802811639E-002 -5.623113276493469E-002 -0.290781322635995     
  0.202392910748388       5.312797143181662E-002  0.487090744625057     
  0.580481523448846       0.130838984723650       -1.09676201324614     
  0.137163411865400       0.405345031338852       -1.09570854156866     
  0.334398868222721      -9.038792427035396E-002 -0.560146469190837     
  -1.16395056586090      -0.958083337804787       0.450454733026479     
  0.484641424414868       0.261318602226907       1.170848821938879E-002
  0.233723785225876      -0.170363505152598       0.213456984320050     
  7.530965810482601E-002  3.027708675092493E-002  0.250555789689880     
  0.308486914678725      -3.254584074606144E-002 -0.381377978478155     
 -0.280478128114821       0.245747213059132      -0.330717134037229     
 -0.581392207379705       0.929664469440005       0.137480980980448     
  0.125302751877499       0.165485564786688       0.187737467699937     
  8.375624039568504E-002 -9.938367540530006E-002  0.692871572477581     
  0.191901295521350      -0.817433353420127      -0.241046426876200     
 -0.120004007064675       -1.09252837507882      -7.523574226696679E-002
 -9.536182947706745E-002 -0.795733599327025       0.671057529280635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.85898890624528       -1.00253374270596        25.0637066718242     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.28420781580826       -2.26871616155418       -4.75980317636004     
**************************************************
     Configuration num.    137
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.230436363600639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88189994492689       5.641322665402065E-002  4.777963285775053E-002
  2.493687738344443E-012   7.85732647342201      -7.670894476580796E-003
 -3.986489651460780E-012  5.003381893151985E-012   7.72382979252104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.941368528873884        3.36329001616294        6.90515991635181     
   4.98946790364941        3.60067955460861        3.13707914244395     
  0.946362740769690        7.22499794628665        6.89423847350880     
   5.12254235805750        7.58533066375512        3.05814912192869     
   4.93231763366378        7.13421615541354        7.02119648988371     
   1.02590981526565        7.44590168021093        3.00094828406107     
   4.80892117820458        3.33276769815817        6.89791481194171     
  0.995556614198161        3.46930283536010        2.97853652223712     
   6.89231847260695        1.56529327026859        5.04132330516085     
   2.99877222247292        1.46477503264955        1.10742482623360     
   3.04639298086193        1.37892324096882        4.96564823131800     
   6.94285297028810        1.45986409913453        1.23011349753000     
   6.89236829676089        5.40582049649705        5.02287257727556     
   2.95579351593367        5.35204827032880        1.09592692819703     
   2.90638533003497        5.38343190239735        4.91186907882430     
   6.87774830270414        5.44965779870758        1.20646843821056     
   6.80117304270785        1.84854277281162        7.03564734825384     
   2.67721052428860        1.63594491126648        3.06492526400337     
   3.32672159984518        1.23502184106429        6.92972487371837     
   7.11566264294642        1.45832394618842        3.11107307758054     
  0.999600218971799        1.09681694393019        5.18698860054277     
   4.95560745341757        1.64337069162160        1.53987299950724     
   4.92605031023126        1.76304919253877        4.80744212965353     
   1.02592879511155        1.30008226006910       0.927966079892068     
   2.70451997007528        5.55955085525656        6.85974532197014     
   6.48551479882927        5.66525168099632        3.15601623742378     
   7.10052317979343        5.17987925314245        7.02176525705597     
   3.03163609613637        5.08008439498409        3.04474874814977     
   4.98285882147390        5.27552137107143        5.23141069995885     
  0.903043450578707        5.51725544340615        1.38125618899905     
  0.960896965332037        5.65047690737385        4.66251865928388     
   4.91361160761837        5.20961021188430       0.868024574954527     
   2.67947363089418        3.35880579331383        5.21464188792201     
   7.10076810935826        3.45602821836931        1.49111868685154     
   3.34008082447032        7.25751796952124        4.72938715874783     
   6.72857446588743        7.40291988400542       0.915044733360170     
   6.63743748566655        7.46104579043012        5.16317555290576     
   3.13160665882343        7.38361268758565        1.43134419382454     
   2.81044161046824        3.45309490825237       0.863788019895012     
   7.10872036421367        3.56664065945072        4.72582568214857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.213689647582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.627665300930144E-002 -0.296000778258933       0.180633599849249     
  0.108141867859959      -0.332496587608094      -0.413055275140530     
 -0.380595185867507       0.378576310640345       7.246061507557816E-002
 -0.885263150696175      -9.845804268060163E-002  0.368393477724147     
 -0.427153559790817       0.380127471640209      -0.794252067203487     
  0.387573468035596       0.136127856223577       0.189291969481989     
  9.958283666343208E-002  0.306930984048295       0.164118656262015     
  0.705410534176691      -7.437202260132733E-002  0.432801928985075     
  0.571123395504006      -0.311928568906849       0.504031019603010     
  8.973468181320379E-002 -5.278582582958758E-002  0.911234865498467     
  -1.51781766168770       0.270017962153084       0.370016254010672     
 -0.389863218507526        1.81102657082270       -1.50369331665021     
  0.249952292882416        1.73781590027763       0.548903482979972     
 -0.510468074060278        1.12285949182215       0.595529908706682     
  0.787381263727518      -0.397951903488218       0.807981154213279     
 -0.384486935305209       -1.18006215060775       2.624891016633629E-002
 -0.329512608958296      -0.342529392418734      -0.864861339020112     
  7.361615474953677E-002  7.500945190122417E-002 -9.377412414358492E-002
 -0.128065633715017      -0.256551639169177      -0.310490243061659     
  0.194494894475633      -0.868817612042235       0.906145650437959     
  0.328211906711290       0.223817088844305       7.967909208918705E-002
 -8.540198699371264E-002  0.250890818324769      -0.539970066712596     
  0.631146827965118       0.207517820230157      -0.108458982324282     
  0.133156414912896      -0.225067892032788      -0.341009553079320     
  7.244630723234428E-002  0.145832570349114       0.355643233912780     
  0.646826906711088      -0.179320792557535       -1.13460853442299     
  0.221229551458868       0.307014239323334      -0.937395123919816     
  0.391494620691585      -7.710423433085744E-003 -0.775624192352718     
  -1.35022028365849      -0.807877209446476       0.430451279795280     
   1.10400675610482       0.308252526938960      -2.044795944968484E-003
  7.684226857290669E-002 -0.149445704946271       0.375993001034661     
 -0.164862057131308      -9.430452953808964E-002  0.223656888363901     
  0.252544566456645       0.222797018574570      -0.140962343482613     
 -0.457295923747497       0.446891154703765      -0.381728354396236     
 -0.445414023176784        1.01114324231879       3.582834267545413E-002
  0.195859024083995      -0.219364378641883       0.221709150447977     
  0.129876165274230      -0.361552478034126       0.535457587687441     
  5.295265461227235E-002 -0.677957643865062      -0.280849271030203     
 -5.360256905274447E-002  -1.02389598228866      -0.155362196586464     
  6.970453338668264E-002  -1.39088129371948       0.438259048484824     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.21417143085611      -0.780734919381924        22.6124605825544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.37664138197295       -2.96081785086251       -3.30125513534243     
**************************************************
     Configuration num.    138
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.242945454555221E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92755744576069       8.750431325341415E-002  7.874499458156146E-002
  2.481450854769572E-012   7.85640295056562       3.794827816357268E-002
 -3.993544783260857E-012  5.021235933489147E-012   7.74449535574928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.915626390380516        3.34180063815202        6.96730657309250     
   5.04818955091859        3.63192670484818        3.21705714363202     
  0.950830761866262        7.21630903586178        6.95316363302531     
   5.20553752294535        7.63169097721579        3.13380046410619     
   4.96219916498937        7.18696760406070        7.00439236660041     
   1.01522633376068        7.45285563647689        3.09187068595375     
   4.86123048198131        3.39495996835210        6.91021453594867     
   1.00193090944212        3.51594684163290        3.02259337376551     
   6.95820415616731        1.60148927724472        5.04896920366567     
   2.99790266714885        1.46225726885346        1.14935411164674     
   3.07236152106698        1.37735610843058        5.00291727578005     
   6.96539286577442        1.52452316667788        1.21837652723001     
   6.94746750481919        5.43516729963793        5.10117338958417     
   2.93300057934361        5.42565161827905        1.18347515166287     
   2.92914278297077        5.40579754331963        4.97516562815622     
   6.88820303749111        5.46623275855545        1.29055462015454     
   6.79612178684324        1.77283806246042        7.00596416806008     
   2.80337576354631        1.67790897424384        3.10753955964199     
   3.31768795474003        1.26315128917979        6.97053540128148     
   7.24000350185096        1.41180905731595        3.16299843481717     
   1.07637584398019        1.10166956300619        5.18819185532253     
   4.99109526588490        1.69172199613660        1.54830538354902     
   5.01792072393846        1.69546860861527        4.96300980593804     
   1.01903264696650        1.33926686628508       0.947955748264926     
   2.77114622803020        5.50399548199948        6.97320135402115     
   6.64348719446917        5.82025881657319        3.14616844250947     
   7.14124613945166        5.26161986408830        7.01780151968790     
   3.05179311894378        5.04259411467980        3.05775094344393     
   4.92250203873265        5.12798233971166        5.30793915705457     
  0.929617460908141        5.61512622345969        1.44099011071395     
  0.984942976253405        5.58143328927030        4.68912209324697     
   4.92710280735180        5.26402189452646        1.01615440964034     
   2.73717017781208        3.33686311077971        5.13449769020332     
   7.14754248293335        3.52790997539841        1.50005314847659     
   3.32326318198163        7.32191908579627        4.87825722289416     
   6.72304873701781        7.44190377126838       0.985558810381162     
   6.73904920669664        7.50054618453958        5.38358435831313     
   3.19812205952819        7.32286355101917        1.48782743144539     
   2.75124953851085        3.40429758518173       0.960127533701762     
   7.06966129357159        3.50773088961212        4.84631959236599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.301737608424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.335544449428863      -0.205043518033077      -0.102883138442983     
 -0.276777393217058      -0.463130884870277      -0.462396631650444     
 -0.429358835522749       0.348407666871213       0.166315404820376     
  -1.19776004246473       0.164949169894536       0.257923855776758     
 -0.342116903955852       0.183062179903539       1.121896181304457E-002
  0.504561176574505       5.595289554084436E-002  5.529021921072547E-002
 -0.220465243537383      -0.249949126534021       0.845250508657183     
  0.757649973693464      -0.341829080935536       0.378017055537302     
  0.767828608678054       -1.52396633449951        1.47077159731396     
  0.412360709284429      -0.135448689524109       0.751091908324362     
  -1.08451266155290        1.11174183214636       0.308621809322609     
 -0.368610357278818       0.809372310198110      -0.610524061940305     
 -0.354431777161779        1.21219007349279      -0.502624631469817     
  0.316596495546062      -0.799362416355982      -0.129024810784176     
  0.616926977668944      -0.698359469507781       0.652849464540861     
  0.309827761411704       0.146156947430153       -1.64451281909913     
  3.306117409876785E-002  0.432594541562772       0.370451650637904     
 -0.115029207370285      -0.273635736225187      -0.401268256892088     
 -0.139846318679147      -0.229972802987887       8.154019591281410E-002
 -0.229320146808515      -0.347102387855832      -0.558590120782083     
 -0.234549884946920       0.288071594423198       0.117528015902877     
 -7.418969922427728E-002  0.217762834145348      -0.364764892104440     
 -0.135032500247980       0.327333455902376      -0.738750259001833     
  0.143881518512418      -0.503630047936213      -0.412982325132038     
 -0.300229121094992       0.321818398019086      -0.387139117087322     
  0.429021465335409      -0.832553958951952        1.00956384175911     
  0.183153339995288      -5.363191597142954E-002  0.674929002770321     
  0.352582318391833       0.298628613762736       0.604458207113680     
  0.271526680768095       0.457828936949731      -0.382400940573716     
  0.340370758800401      -2.624209656722692E-002 -0.356764029443962     
 -0.353904926674357       1.833279906113510E-002  0.454344069262941     
 -0.135069686055304      -0.355259418456324      -0.182960709564241     
 -8.366292991800015E-002  0.679512322362841       0.524674773038259     
 -0.343093928685225      -0.242243118443227      -0.235531854664346     
 -0.168226706900102      -0.431848673321921      -0.357440207191196     
  0.236290248519599       1.552502225021597E-002  0.109710976588314     
  0.241245144558375      -0.974795656565095      -0.414090948525353     
 -0.150360500452968       0.698681398114813      -8.529542120715373E-002
  1.503625643279821E-002  0.321953986943421      -0.335126013085432     
  0.467681333895814       0.585762681291797      -0.179023914202599     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.2594855806978       -11.6655532853544        15.4796911793946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3149417225572       -6.74419650811403       -5.06646384135286     
**************************************************
     Configuration num.    139
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.242945454555221E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93802843862769       9.243321311686446E-002  8.733991355956212E-002
  2.473165410546499E-012   7.85545489900813       4.849556413251019E-002
 -4.001002901657160E-012  5.025973181342354E-012   7.74944481500490     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.909839577777891        3.33385058547141        6.98193027838612     
   5.06029662342523        3.63476510558190        3.23414812137284     
  0.950905730823772        7.21734668190034        6.96690849131630     
   5.21907934031399        7.64359354011685        3.15431614701391     
   4.96737242880150        7.19995054245531        6.99594215102966     
   1.01473076752387        7.45393764839298        3.11284604524031     
   4.87297241492196        3.41042497125913        6.91571508117335     
   1.00716728982965        3.52512046036806        3.03565596695213     
   6.97858134920089        1.60084145296592        5.05778479745042     
   2.99745437291537        1.46115890875949        1.16468166604362     
   3.07127528385604        1.38071785280121        5.01281103324444     
   6.96844624699821        1.54541263826324        1.20936584935800     
   6.95964437375897        5.44760715105716        5.12049075894689     
   2.92740188655386        5.44222336144161        1.20691742491216     
   2.94080803201731        5.40528015895066        4.99626488280759     
   6.88887346912806        5.46573942151111        1.30580079205248     
   6.79269823655981        1.75510712241650        6.99352534820031     
   2.83456566771392        1.67695427453399        3.09999700068291     
   3.31064920506762        1.25779907726039        6.98279594017414     
   7.26793495261435        1.37674753388373        3.16737602608387     
   1.09500661504431        1.11589057424527        5.18959638614529     
   4.99914281488591        1.70761827310083        1.53353050029662     
   5.03894004102519        1.69036168697727        4.98427212564024     
   1.02300911943073        1.33052170998748       0.940130429512130     
   2.77965610634643        5.49948813060356        6.99209474734027     
   6.69793559720051        5.83351112767767        3.15665714247236     
   7.16111982957320        5.27779099495847        7.02754504581809     
   3.06961554074896        5.04102145765953        3.06058864971884     
   4.89534256050369        5.09349393709970        5.31872204047990     
  0.967322615526240        5.64834754818016        1.44895362909786     
  0.979001763767142        5.55842673496401        4.71018859961723     
   4.92554696125345        5.26346873557610        1.05394887989461     
   2.75614641947122        3.35460795210660        5.12820131287799     
   7.14444381437360        3.54731250866511        1.49050714107311     
   3.31076852250638        7.33097056876625        4.90881690072393     
   6.72374478861247        7.44240238827575        1.00986700054853     
   6.77314046550310        7.47525374664486        5.43692528778612     
   3.21299434274397        7.32140871232094        1.49518890545838     
   2.73606570032652        3.39354200813378       0.969822379223846     
   7.07351601804165        3.48244882872029        4.87365389713815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.181802438201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.427658320148381      -0.136772398676954      -0.178171928305088     
 -0.318028511132157      -0.492108337482779      -0.495032258994985     
 -0.398687633744850       0.313299940832323       0.198959704910682     
  -1.12337158071877       7.980781515674462E-002  0.141629413281546     
 -0.351983177170736       0.158393622406658       0.270641238022738     
  0.588560044828682      -8.035203489629307E-002  4.944931507588581E-002
 -0.290696947170657      -0.473245624985432        1.03725357228584     
  0.707293411500260      -0.344410095097422       0.313416632666787     
  0.695316566575782       -1.88275998327779        1.34660266906398     
  0.465447027902308      -0.125752222467039       0.380182484265099     
 -0.800371192268077        1.32233465537555       0.192611295762545     
 -0.259270394306118       0.371899405937678      -0.415725039496210     
 -0.424975634181436       0.737651004627642      -0.608847441900698     
  0.628404061172663       -1.05591675524545      -0.470847723883744     
  0.228199336213784      -0.690419846175623       0.513960764249161     
  0.541907304055631       0.595533131520153       -1.78490659450765     
  0.112910374159554       0.515588769793243       0.749279918122379     
 -0.171053452060355      -0.253420881887238      -6.273102261336054E-002
 -0.117718866675445      -0.151432141319585       8.896200181412214E-002
 -0.418304896387808      -4.532610765410344E-002 -0.644446582264124     
 -0.450636330367007       0.273597244707643       0.137662782955063     
 -7.696641507200096E-002  0.201126480200387      -0.232269712745493     
 -0.278959683252010       0.208852234066069      -0.796772366871992     
  1.912457643956788E-002 -0.480113930332565      -0.375242254375294     
 -0.308997000125771       0.330927650943826      -0.290618201337148     
  0.208012839815635      -0.769489047864376        1.18769923706396     
  8.504557094957518E-002 -0.176555687534216       0.889885565082963     
  0.259411902604302       0.307666223588808       0.909707594712003     
  0.784216188278663       0.819011025013264      -0.531244859909008     
 -0.292382684470946      -0.183389760734245      -0.399094732396216     
 -0.168229923892117       9.862981950107563E-002  0.366532436005258     
  7.037183639087795E-002 -0.356510716115243      -0.279808068696593     
 -0.155812668066300       0.472221436332282       0.536703997712062     
 -0.151116661943949      -0.585883889683228      -0.103011091646988     
 -8.881888892593351E-002 -0.621869116385269      -0.412016551156901     
  0.208361414250647       0.208807550401489       3.199193017079240E-002
  0.250641124817640      -0.677363617492205      -0.647136506337621     
 -0.118007319913770       0.809249766288194      -1.200854900520531E-002
 -8.236332399547608E-003  0.560836068849513      -0.329383336148386     
  0.486442845724050        1.20600939040403      -0.275759868796794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0054470214106       -12.2736975576754        15.4041671674876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8325720345458       -7.95778311109212       -6.52645080012408     
**************************************************
     Configuration num.    140
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.242945454555221E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94699487115445       9.707518044324262E-002  9.487465835536715E-002
  2.462248237174459E-012   7.85408337515374       5.759364683028199E-002
 -4.006275139838335E-012  5.028861531866717E-012   7.75427544993220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.904891704695493        3.32402388013827        6.99627845631570     
   5.06907119746480        3.63535724232253        3.24776570660983     
  0.949294816770542        7.21904417133147        6.97982928188262     
   5.22827765721712        7.65462491537419        3.17325943828015     
   4.97047327996296        7.21320462608820        6.98621404408718     
   1.01488558490627        7.45538479953826        3.13222970055112     
   4.88259458892276        3.42351060003992        6.92202512280368     
   1.01408452539860        3.53391964521793        3.04892720592448     
   6.99919435988102        1.59528603853321        5.06939565088884     
   2.99816614147892        1.46049905186192        1.17935358163863     
   3.06864868713234        1.38675947866544        5.02253325184816     
   6.97020232085888        1.56769362604859        1.19771852344861     
   6.96988140423159        5.46163819681129        5.13645997281819     
   2.92294515010257        5.45566399717360        1.22795207905338     
   2.95285441376210        5.40174615055818        5.01691802330136     
   6.88904366958922        5.46648562240099        1.31503036684462     
   6.78680721770242        1.74537057806935        6.98823741934176     
   2.86369391316639        1.67150834665901        3.09016977248086     
   3.30338570177660        1.24948947549656        6.99532681377965     
   7.28995706494185        1.34323395472542        3.16354114486261     
   1.10864611893501        1.13534870617580        5.19243430119911     
   5.00731459274272        1.72594892273821        1.51318639978528     
   5.05330072002195        1.69017850831621        4.99465605194702     
   1.02726919137102        1.31198095046483       0.926177208685066     
   2.78332132507403        5.49569491912595        7.00525093247330     
   6.75386362980891        5.83623423297102        3.18401343543365     
   7.18232667194409        5.28977383875175        7.04951355999512     
   3.09119803943191        5.04407633406783        3.07651607157626     
   4.87672934116844        5.07223300520147        5.31782027440383     
  0.998553702060214        5.67965884285541        1.45063919013592     
  0.969520477970471        5.53846027984808        4.73860995976771     
   4.92332392134043        5.25501094384785        1.08539204420200     
   2.77432536478031        3.38030038313808        5.13380162289033     
   7.13572748926727        3.56116068779448        1.47937198324459     
   3.29563540973006        7.33169396622087        4.93385166501130     
   6.72532046217767        7.44761806686847        1.03263314776669     
   6.80892035186934        7.44032603557248        5.47607264834643     
   3.22638516379709        7.33219637342279        1.50182019324301     
   2.72034506342186        3.39152869644307       0.974022545255884     
   7.08448012065306        3.47428454655790        4.89654377776563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.112563104496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.468411874034992      -6.195841328479167E-002 -0.272176571105915     
 -0.268149461249905      -0.538943155870217      -0.515494662431178     
 -0.346260776716957       0.274473797419632       0.223728067742095     
 -0.975816797223981      -1.503820360893108E-002  1.876404301899548E-002
 -0.339810267936913       0.149767941962271       0.504673429824079     
  0.657772831633101      -0.223835025765673       4.856718761913324E-002
 -0.314719573090325      -0.631287227969090        1.14419755705927     
  0.593347391650960      -0.341187389993548       0.259063020878021     
  0.640689473921453       -1.89351416908601        1.04306830323198     
  0.468574974072407      -4.691382971990883E-002 -6.265886364408749E-002
 -0.559403850144722        1.39187792008533       7.926830379565518E-002
 -0.123280854566517      -5.343437699781826E-002 -0.182271597626804     
 -0.411648838777252       0.190507595859208      -0.446506896622669     
  0.975198983031737       -1.14240085793845      -0.731008050695036     
 -0.230569923426845      -0.606465652656582       0.464187220668355     
  0.629864098183918       0.991639418611609       -1.58447478040610     
  0.161588837142080       0.524287489933947       0.937000537019471     
 -0.240963254789392      -0.164134974544373       0.374429691416769     
 -7.915899491269446E-002 -7.548961884623209E-002  3.643060436953265E-002
 -0.603248373389937       0.282087999353019      -0.528716167348308     
 -0.612981717491163       0.233915376417106       0.156831726616558     
 -0.129724408288585       0.187049269668839      -9.096421330171460E-002
 -0.359584314781045       9.784555257601132E-002 -0.809929185026960     
 -7.380054603910614E-002 -0.402623363825059      -0.310459737328314     
 -0.268666544583938       0.350667149934015      -0.120939082535859     
 -3.196393295982106E-002 -0.655575357719992       0.869568185843780     
 -3.402157551303900E-002 -0.264227948957502       0.849003759957416     
  0.122796734624191       0.326381918175371       0.884705116265699     
   1.19093168104539        1.07071104038158      -0.541882421063042     
 -0.784682452579844      -0.300998860773686      -0.366306483785356     
  0.114410216575265       0.179840905537476       0.262156502112631     
  0.244793077872218      -0.306801205575774      -0.340241265407007     
 -0.205765797543103       4.897343748961565E-002  0.506798819238593     
  6.069141898603511E-002 -0.824202666380086       3.650882959235507E-002
 -8.450947598726827E-003 -0.509486166427559      -0.448392780713560     
  0.143991931410995       0.268942514661074      -3.824678804157387E-002
  0.184876304116270      -0.148502040196009      -0.752975577361330     
 -7.227287533539352E-002  0.702312478788248       4.192147591324105E-002
 -2.440228704745683E-002  0.619662125791297      -0.255690126184471     
  0.441899045679433        1.32274947765332      -0.341266138599825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6033983351005       -13.3292283019335        14.4162621930470     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1072464762615       -8.89841802092425       -7.70344360564215     
**************************************************
     Configuration num.    141
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.242945454555221E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95473443852352       0.100773193281381       0.100106402244214     
  2.458266093436199E-012   7.85179466668440       6.731311122727039E-002
 -4.011580486870659E-012  5.037974043785834E-012   7.75957326816059     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.900857409716213        3.31304816210023        7.01088060504828     
   5.07533404712733        3.63288038557548        3.25840416533336     
  0.945982533586226        7.22136239370843        6.99425020878755     
   5.23466997065289        7.66383599384483        3.19229756762638     
   4.97221609780583        7.22547250843469        6.97757369290627     
   1.01659541980172        7.45581292463054        3.15169111187049     
   4.88965272683613        3.43388346593906        6.93164929462714     
   1.02261391557259        3.54050143635886        3.06273077021099     
   7.02043744478466        1.58476315556457        5.08200131024160     
   2.99906383985072        1.45840956127305        1.19300510936670     
   3.06448568863934        1.39575634215846        5.03258736869324     
   6.97071048302035        1.58864461741167        1.18464934854360     
   6.97815347974870        5.47482703365388        5.14952185240182     
   2.92001809909096        5.46535800515425        1.24677668036428     
   2.96591019568788        5.39603177421718        5.03845369443650     
   6.89070128402601        5.46806878953431        1.31841093879199     
   6.78450628445773        1.74216241366770        6.99538735595569     
   2.89143572284549        1.66087187420386        3.08715370967428     
   3.29457151145950        1.23801499310622        7.00929671576396     
   7.29889858328719        1.31521620475447        3.15089595246549     
   1.11541256469718        1.15633256380911        5.19700473184315     
   5.01379233120628        1.74461879427741        1.48946599383553     
   5.06094376176729        1.69105807622550        4.99140211092389     
   1.02800076102573        1.28549150808196       0.907921217321397     
   2.78100871401951        5.49295975653270        7.01629143281494     
   6.80649607707934        5.82767408615502        3.22448529679948     
   7.20179965738514        5.29360149258867        7.08392888071304     
   3.11627808195115        5.05254607312791        3.10888593620867     
   4.87378626018640        5.06958973273303        5.30756200733392     
   1.01726065851303        5.70630986350265        1.44779295244390     
  0.961454424502671        5.52030023287236        4.77018306182334     
   4.92439341313234        5.23951104955212        1.11336675531765     
   2.78754201620012        3.40953368397517        5.14745446878188     
   7.12541131539160        3.56233849619059        1.46683275689933     
   3.28458155209563        7.32158635678553        4.95291089149966     
   6.72886568219847        7.45621263681482        1.05482544313068     
   6.84629933523856        7.40031765150777        5.50138603896959     
   3.23823255534395        7.35239722740801        1.50782640850501     
   2.70228135284378        3.39704475185298       0.973416941588879     
   7.10141649538871        3.48365777489212        4.91318030135750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.126696898416     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.517598488149111       3.365004473720513E-002 -0.364617232796411     
 -0.186357651204327      -0.567803969648501      -0.530096798583870     
 -0.245029546295556       0.204871093589492       0.245539246749676     
 -0.880720236936517      -0.134848145919057      -0.102002652211827     
 -0.343706041699536       0.148750319954321       0.677334717626992     
  0.727584304586439      -0.355700475895847       3.092592114890073E-002
 -0.341795917279113      -0.671959816124861        1.13359081554015     
  0.489208767831898      -0.306397566777708       0.213344546606344     
  0.487137349454951       -1.48126883194132       0.704235552551116     
  0.413957602469126       0.120615503276551      -0.485645658184662     
 -0.326932746147052        1.25796608541471       5.122307122045802E-003
  1.996563275967614E-002 -0.462324445865617       9.181014981826444E-002
 -0.316351033306044      -0.456790878845764      -4.631929983054184E-002
   1.27005033289983       -1.14298065201881      -0.785915339914819     
 -0.648001588406966      -0.463646652774770       0.447336600959764     
  0.670361473590814        1.18430014784461       -1.11210460422820     
  0.161275537264982       0.482892148006134       0.768055329167712     
 -0.317093618529209      -1.936140885691323E-002  0.702467254013670     
 -4.638466993108625E-002  1.182736679718126E-002 -6.510989943239821E-002
 -0.708350438708644       0.550379406835644      -0.228330398758653     
 -0.723999118160291       0.184992484984107       0.160474463883994     
 -0.209110600504073       0.183416703879890       3.256358158817700E-002
 -0.293440815890523       8.158248882290436E-004 -0.727707771979301     
 -9.288534903756684E-002 -0.275048279247137      -0.200851300680412     
 -0.177653431172090       0.383727975833242       0.105392178170775     
 -0.259446903706569      -0.507240421999504       0.151994002011445     
 -0.159566490178236      -0.282098119910999       0.564943287971117     
 -4.950094456106321E-002  0.380330338893434       0.444745217191727     
   1.43126997571966        1.12858508661376      -0.388948495596152     
  -1.03786297169496      -0.384336291578619      -0.282787468736169     
  0.408630415090033       0.248998394276459       0.178624870081980     
  0.297003293577516      -0.214676535217835      -0.383694081825847     
 -0.235407143897061      -0.444964141118057       0.480628553526488     
  0.243548835347951      -0.772255520167978       0.173854579245010     
  6.129238704192162E-002 -0.152335459695242      -0.426639548458036     
  4.649360448557514E-002  0.182459999713097      -0.102463954941744     
  5.113810172282240E-002  0.615276894724571      -0.713055813183771     
 -3.147860529983833E-002  0.325348170515460       8.299337702958107E-002
 -1.370771792524068E-002  0.602762446699416      -0.113189313861957     
  0.343828309835957       0.872035076384624      -0.340362693017110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.7530218269249       -15.2280075980277        11.5926462371800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.8960251343933       -9.50502194616505       -8.51829189716913     
**************************************************
     Configuration num.    142
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.242945454555221E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96148987963436       0.102503449684699       0.105751481565356     
  2.450059064335064E-012   7.84848124728929       7.744135759142469E-002
 -4.016460997565508E-012  5.038362083789472E-012   7.76445203382608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.897357733858823        3.30173253727443        7.02456276339445     
   5.08138476391165        3.62685541785264        3.26769915878310     
  0.940882592401795        7.22397505959565        7.00969676598144     
   5.23853852870206        7.66993896493632        3.21132424761766     
   4.97333155114711        7.23738391838205        6.97071345656052     
   1.01968506910873        7.45433831328796        3.17127358845179     
   4.89479511640449        3.44201251756625        6.94634527095444     
   1.03216473518378        3.54659486375139        3.07719436038104     
   7.04168490683920        1.56932729140168        5.09556933489772     
   2.99938647334688        1.45542509865165        1.20595922110509     
   3.05878632075054        1.40704786080624        5.04287948657364     
   6.97005800026088        1.60670615847801        1.17300817574879     
   6.98471267533750        5.48405838083148        5.16239419819668     
   2.91927461102988        5.47098064045827        1.26357750543353     
   2.97892667727132        5.38747190577640        5.06242566393534     
   6.89264972276288        5.47012071278928        1.31845148889117     
   6.78645288944199        1.74456401540651        7.01435426553125     
   2.91813443148768        1.65114950183703        3.09557056241427     
   3.28298161357363        1.22559348269722        7.02096670428430     
   7.29791400103985        1.29347177370681        3.13610227798931     
   1.11110086846153        1.17998567746977        5.20237008164781     
   5.01630379645386        1.76195919270358        1.46687565719024     
   5.06497263666420        1.69146705437975        4.97884104454356     
   1.02840883441288        1.25328701600762       0.889679783667913     
   2.77385623632686        5.49474130136451        7.02915542992765     
   6.85027598546827        5.81051010305015        3.26648094861399     
   7.21399947111470        5.29328443105638        7.12893104908949     
   3.14023432334485        5.06589276820963        3.15106047815196     
   4.89030869042700        5.08334299851132        5.29208803486065     
   1.02174078675013        5.72624654095564        1.44250555166698     
  0.959851157931076        5.50314012815155        4.80585223088414     
   4.92906575316683        5.21730152582588        1.13852752287850     
   2.79782296065879        3.43114935022615        5.16802546984665     
   7.11760155188534        3.55140867905591        1.45746672707878     
   3.27775242066403        7.30639241034893        4.96455945981406     
   6.73115085426509        7.46421562197565        1.07726840109891     
   6.88155766939498        7.36453396356066        5.51515022497774     
   3.25077958577037        7.37620631939033        1.51435605443910     
   2.68459261793060        3.40959209131936       0.970017899232682     
   7.12139225432673        3.50447889639848        4.92486951956989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.137879687569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.514497493956950       0.130785531501882      -0.458226372719311     
 -8.777594486812942E-002 -0.582729145479381      -0.522260796127461     
 -0.147467680770725       0.136408771959753       0.239238502229060     
 -0.786454484466651      -0.229405116181012      -0.183382904125288     
 -0.327175486562859       0.152499146747047       0.784774155171354     
  0.724784313100451      -0.432829952612893       2.624446443658558E-002
 -0.336572849837261      -0.637451247028652        1.00193506997563     
  0.369306070683480      -0.262401905256736       0.186129360314510     
  0.250329236434843      -0.865491879830430       0.438305363809746     
  0.370458948688022       0.380502472335437      -0.787769602515384     
 -0.158755916813604        1.00603565632241      -1.694254883470928E-005
  0.151096126589958      -0.908476927777720       0.458508581585012     
 -0.186447819444585       -1.10385672515546       0.397836046942131     
   1.41676288612958       -1.04250146885769      -0.699440786182661     
 -0.862462545882269      -0.242071495241746       0.439214300525937     
  0.731450927420657        1.13946130091987      -0.531603522583462     
  0.117402178695679       0.429880603896609       0.300119816688520     
 -0.405050240210843       0.109760798567090       0.796156606184587     
 -2.632900182076051E-002  0.104932462931843      -0.170733544792900     
 -0.703458565442855       0.716293645019673       9.874898773448082E-002
 -0.662471118145757       0.107528979150267       0.147537561375921     
 -0.255029427434848       0.192735624181510       0.111212347475855     
 -0.194935169230138      -5.434203189195300E-002 -0.567338450136866     
 -0.123075605951804      -9.656194762794780E-002 -7.053525502986037E-002
 -5.779074502539645E-002  0.409359527539751       0.287644407153240     
 -0.426937698939597      -0.333436274177974      -0.600138404794284     
 -0.241534946393033      -0.271059552470263       7.317827415886230E-002
 -0.199568720153121       0.368629460042420      -0.180034117976342     
   1.38238215772447        1.02434193972551      -0.128587825940091     
  -1.04542681571342      -0.420283527621377      -0.168535822523678     
  0.645496661311567       0.303149638548072       0.117870568169972     
  0.230592154874815      -0.108553351984609      -0.416040086767679     
 -0.217833753008880      -0.817088346872505       0.465356429160127     
  0.386928545611787      -0.443521044481404       0.298264444968562     
  7.558769271090310E-002  0.221894450556459      -0.335440833114541     
 -6.552602318448650E-002  3.565247839812800E-002 -0.172136082312265     
 -9.801486607783140E-002   1.45338237512178      -0.556764994408549     
 -5.993706485297073E-003 -0.201302744388072       9.033866613115628E-002
  2.267914715812824E-002  0.494533070311154       7.472659390534125E-002
  0.228902455567641       0.136946423979865      -0.282304300475490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.9446173596864       -17.2697902669020        9.17989187630501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4225330680362       -8.39696494880166       -8.93448178053946     
**************************************************
     Configuration num.    143
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257632195953490E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94744164964514       0.109262992691943       0.114553169111285     
  2.393506657960850E-012   7.79546788911877       0.139131604213977     
 -4.023691344631914E-012  5.016622576950374E-012   7.83918052266034     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.908502470849561        3.22788608479426        7.09638709580738     
   5.10573143327093        3.48868941473688        3.25171357788653     
  0.904163882446527        7.21063620460523        7.17383232683058     
   5.10550130402301        7.64516310921596        3.29825419384587     
   4.88868356135950        7.36260194156527        6.97465987799648     
   1.11485751685607        7.35914347209379        3.28408684253830     
   4.85852028694922        3.46832590106844        7.13448622081264     
   1.13903188348460        3.57103611587920        3.22023076862789     
   7.06233804757934        1.54254744625329        5.15514293486794     
   2.97277531358025        1.51612360469041        1.19001947018720     
   2.97984211974992        1.50811255799004        5.16714828313967     
   6.90062195073876        1.58429984097966        1.16972015067660     
   7.05386873314679        5.41052497506137        5.24628271928009     
   3.00224799618460        5.41465445104869        1.30907551118961     
   3.04129829616335        5.34219896326005        5.28818525990732     
   6.92833165569130        5.51930794489242        1.27990003959219     
   6.72597094070780        1.86483148149447        7.09761735667855     
   2.68317225725625        1.74904842837820        3.15272781571421     
   3.13471504057074        1.27759209719084        7.12178962705730     
   7.08155664030691        1.45682311051252        3.13869096679429     
   1.07843637424459        1.32015719591046        5.31379472571558     
   4.91226233333303        1.97683077149297        1.26868274805079     
   5.00925660577089        1.63473979410012        4.92671288759727     
  0.922908987139178        1.22013770641963        1.01080865708349     
   2.97101756390935        5.78597118547220        7.18914736862907     
   6.82027982369597        5.65491183001536        3.24081188112157     
   7.03304632444913        5.15591895454318        7.16202412697380     
   3.10003671848382        5.15216118523621        3.30069727732560     
   4.96927941041809        5.42193794873089        5.36266289062856     
   1.01622181032498        5.69879523432708        1.35927288691888     
   1.04855877426769        5.58729750484377        5.09786144800146     
   4.95104024809375        5.08249268379261        1.06994651381510     
   2.90681186103049        3.49282096455396        5.62522168397469     
   7.31179318733921        3.56391065451893        1.50755599021603     
   3.18668221100004        7.36480763659871        4.93878463908917     
   6.47855070548954        7.45488478007157       0.973561454856169     
   6.95689172192436        7.28256011868026        5.41175857342460     
   3.33517688814472        7.37145635757999        1.57177676863113     
   2.57582111886138        3.44188580339718        1.11559916320857     
   7.25127883542106        3.47513680013153        4.99175371761485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.067386786293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146396278545345       0.359579308108903       0.412510126685500     
  0.156613159876080       0.579987243229928      -0.246267678167314     
  0.148564814065652       0.172070197954735      -5.080342990636781E-002
 -0.241895573546202      -0.914667824248405      -8.530441440905423E-002
  0.149361052663832       2.224449879064855E-004  0.376300593754725     
  0.153382770871992       0.283661277163579      -0.114770403407228     
  0.307844179094781      -1.050303230124944E-002 -0.107654143097770     
 -0.492889286960056      -1.280853534395077E-002 -0.571003187751265     
 -0.711399685678370      -0.188828149002157      -0.231473293073719     
 -0.326791187679289      -4.345639855335462E-002  0.308621986101591     
  0.568794269233074       0.140963018464603      -0.456438326523185     
  0.329367313266222       0.486001745033155       0.755314248276673     
  -1.13546890502376      -0.398854011883176      -0.526493966181057     
  0.307098898253204       2.032180615364233E-002 -6.858912364821330E-003
 -0.417083148502239        1.96706821658248       -1.33371193250554     
 -5.507818403568855E-002  -1.07214617596600       0.145993595923437     
  0.382468900624233      -0.278862880304035      -0.433502414798577     
  0.708919590571582      -0.309925268989178       0.439041824364371     
 -3.716392205461433E-002  7.627658694590296E-002 -0.322347421416282     
  4.540321078696301E-002 -0.643527489140219       0.426941734693062     
 -0.914390198216604      -0.185572930034185       0.193378709116945     
  0.214220298849079      -0.347148636377463       0.683237009197441     
  9.904289653934345E-002  0.155604191461068       0.147094456747917     
  0.304703643991980      -0.529200518840393      -0.435663243665234     
 -0.399035334777103      -0.222693351441609       0.380662537301161     
 -6.624752429414128E-002  0.236741518164677       0.111075144201564     
  0.434326981114308       0.125754583399131       0.409940377725288     
  0.113565590374544      -0.305320834887249      -0.220362229579594     
  0.950844750036516      -0.740992560388101      -9.957861726350468E-002
 -0.475068080792860       0.242716124900757       9.352660349365778E-002
  0.317834292557288      -0.359200763950132      -2.000308569425435E-002
  0.253859812621242       0.358805296367704       0.710367792571123     
 -0.208324594235156       -1.16915124338493      -0.358996331692629     
 -0.320552391915518      -0.115909643684638      -9.996452111075788E-002
 -0.231013561840276      -1.818781255017594E-002 -0.100693395130980     
  0.720705079070216      -5.313045625577967E-002  0.556854027253527     
 -0.298533336657103        2.24130028281792       0.290632907411479     
 -0.173499904901339      -0.236757907823448       4.139875707925409E-002
  0.280107343419256       0.732510731371484      -0.562274968617813     
 -0.288748069763355      -1.578490561579489E-002 -9.557220327012785E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.3041188952892       -16.4084137462020       -17.0401101554232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1075908895687       -8.48082157069461       -9.60451756758957     
**************************************************
     Configuration num.    144
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257632195953490E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93924906479450       0.110337446132033       0.108901801301552     
  2.389108636728250E-012   7.78799533734762       0.141339990155893     
 -4.026897035196511E-012  5.020877887167286E-012   7.84648138972768     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.911762525200375        3.22829625853302        7.10214121982162     
   5.10559170744970        3.47908171505984        3.23879593847578     
  0.902300850952968        7.20531271346795        7.18649007445109     
   5.08027721729815        7.62479076499526        3.29285984102141     
   4.87440252710982        7.37420783882709        6.97758312404787     
   1.12487089538573        7.34517386575672        3.28786576631849     
   4.85271624968907        3.46684499650544        7.14912031036874     
   1.14389093198412        3.57015261486255        3.22794101868075     
   7.04074887166867        1.55807408205279        5.14660266461494     
   2.96355140265740        1.52485297189792        1.18042032334429     
   2.97878774362700        1.50975150289955        5.16941481202228     
   6.89199484826381        1.57719885663206        1.17886206696043     
   7.05854043587097        5.39495968575411        5.23836867010479     
   3.01321562844694        5.40851989353799        1.30156466112147     
   3.04312986535522        5.35409117021746        5.29353652961947     
   6.92845752537535        5.51124569930213        1.26939839608964     
   6.72799374729652        1.86606056558372        7.11611097743104     
   2.65656021652663        1.76579866523981        3.17200745211821     
   3.12753430822784        1.28750239172512        7.12574767380875     
   7.07309828451984        1.45938753860466        3.12537680612498     
   1.04865637282092        1.30678015447062        5.32913669623845     
   4.91462265197371        1.97214931651739        1.27865583855716     
   5.00163664302684        1.63856202922044        4.96221558965790     
  0.923246097697364        1.22744783519781        1.03359048205793     
   2.99240726171271        5.80194495340844        7.19018614012747     
   6.79251542873419        5.66042300072378        3.25577454095443     
   7.01402331573437        5.14527625369922        7.20614140430001     
   3.08744481332532        5.13035893714335        3.31948258335792     
   4.95106124292186        5.40136393483049        5.37293871070438     
   1.04354880263553        5.70557290087215        1.36187365032824     
   1.02786007347826        5.60039744550327        5.10318088176393     
   4.96929832303804        5.08953800381530        1.06998924325608     
   2.91882065532695        3.50500125988832        5.64844180020147     
   7.32373075437155        3.55935833095577        1.50370278999293     
   3.15702215292258        7.36895631215973        4.93542355492482     
   6.46894518000206        7.45336883099645       0.958560414571437     
   6.94320031301093        7.29068292452595        5.40350795675398     
   3.32149503954518        7.38526396758162        1.57476054600686     
   2.57766747033391        3.43386345983915        1.11764924514885     
   7.22884993218471        3.47860496820581        4.98721561917069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.027081040476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234373314276862       0.275135292282188       0.438780588996228     
  0.119775688496436       0.632979565822084      -0.145228633886802     
  6.429167338568834E-002  0.229345426271495      -8.033630127195603E-002
 -6.308651962895259E-002 -0.806135753940792      -1.105272379695513E-002
  0.383289245265220      -3.764524229611507E-002  0.346202234012993     
  2.913231284904089E-002  0.382241826975999      -0.123796098128943     
  0.414898521354693      -1.862945462487616E-002 -0.118046706262981     
 -0.611731431359284       4.567715364913352E-002 -0.604514157106227     
 -0.597466426192960      -0.487836737945062      -5.833796888606640E-002
 -0.367031798221450      -0.173869478615156       0.621682152765900     
  0.131150688731904       0.250057426069217      -0.345320967503434     
  0.492914523610996       0.577836299145217       0.475226433646529     
  -1.63688980802359       0.300376557623469       2.721875472205116E-002
  0.260689687565970       0.100692986950528       0.161688706557234     
 -0.642661221888693        1.70010599707006       -1.32166593752244     
 -1.435211552244525E-002 -0.951618465736106       0.658802466356100     
  0.354104585426059      -0.202338885234667      -0.674886967586636     
  0.887772936252306      -0.449990338830693       0.279820240344779     
 -3.827873823062564E-002  0.115815873034449      -0.390052503580664     
 -6.891777935608411E-002 -0.667554295161973       0.744945290018306     
 -0.368123712040095      -1.972146174122923E-002  0.145435697339286     
  0.101685376830426      -0.315552821487303       0.630025091216250     
 -5.145535721621791E-003  0.109655834785761      -4.039787257592922E-002
  0.290679650214285      -0.567342370678649      -0.532249603430935     
 -0.529074416789262      -0.243446963255722       0.486415251481698     
  4.974636461567774E-002  0.145342537443787      -0.116529192184329     
  0.577993241808988       0.151171438991372      -0.616275260904988     
  0.198804798114225      -0.171067315720423      -0.457587620704525     
   1.19529195382089      -0.621353057384422      -0.107925763043097     
 -0.743378307965254       0.168771339714671       8.021137147871299E-002
  0.746837288105748      -0.486543623969829       6.269694886941860E-002
  6.648336378131946E-002  0.302377852485770       0.772446961967862     
 -0.377104564864530       -1.13789495050245      -0.428955699965147     
 -0.339141702970596      -5.279133276527088E-002 -6.972283669302474E-003
 -9.101662497199076E-002 -0.150546876200116      -0.108466276214095     
  0.762708145560976      -0.155757092246165       0.653457033330550     
 -0.379339844110225        1.83454579662961       0.339665961457859     
 -0.140053493331730      -0.460003038661454       2.842125135631276E-002
  0.357635622084505       0.951059841446173      -0.559104004143908     
 -0.229673997276368      -0.100923984428441      -0.102706758635713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.6675030001143       -11.5515445400482       -18.8563719585153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1467219519530       -8.43252710584999       -7.86803999169651     
**************************************************
     Configuration num.    145
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257632195953490E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92938776492519       0.110560718110789       0.101737478444552     
  2.387214352171044E-012   7.78083040182464       0.142521743280497     
 -4.029546941134327E-012  5.022029788374155E-012   7.85290693071503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.915041471106805        3.22889735953259        7.10649462395569     
   5.10542116940643        3.47137560004290        3.22445958468723     
  0.900289482978780        7.20073322204628        7.19704875872658     
   5.05410365220184        7.60265953260209        3.28549317230061     
   4.85976755811014        7.38667937658567        6.97852443683482     
   1.13460301863181        7.33165985327236        3.28970820722537     
   4.84747308247195        3.46547823109086        7.16137453638199     
   1.14656268722137        3.56872780712239        3.23169055110428     
   7.01607657341030        1.57030947295188        5.13618558322396     
   2.95244783514773        1.53338640072219        1.17176851361891     
   2.97604135864994        1.51090236276123        5.16968177430654     
   6.88153706490444        1.57159486622590        1.18810148114513     
   7.05793475069896        5.37940328329902        5.22764692562966     
   3.02324079632341        5.40241695310905        1.29248735398340     
   3.04209635680560        5.36980526443719        5.29350258712988     
   6.92705611762739        5.50153079899725        1.25750808879593     
   6.73502762162629        1.86252917988416        7.12064084348858     
   2.64372949252182        1.77339408140350        3.19501594277491     
   3.11599054869541        1.29921952323580        7.12141699678858     
   7.06295915288375        1.45244030722209        3.12002753398152     
   1.01438625311345        1.29437733367324        5.34391334251915     
   4.91604512304304        1.96027591571237        1.29580255857529     
   4.99475001138997        1.64428547773632        4.99520800349231     
  0.930175549178379        1.22459530589113        1.04759379052309     
   3.00387893917799        5.81224365301189        7.19921550127691     
   6.76710527403323        5.66761853175653        3.26876355087482     
   7.00182285661067        5.13486664519063        7.23988050983993     
   3.07948629016275        5.10968367346747        3.32983504628154     
   4.95439841957020        5.37151578043686        5.37721106824607     
   1.05767934347377        5.71611006406514        1.36292193237596     
   1.01796190674174        5.60597048221718        5.10750165916196     
   4.98910028431059        5.09982106937248        1.08130910023484     
   2.92220288284720        3.49974385206951        5.66242815273649     
   7.32812547035173        3.55317562362617        1.50078494563904     
   3.12598777006843        7.37235856904389        4.93046301634305     
   6.47296756293687        7.44963629517784       0.950966348669305     
   6.92327799648143        7.32529852362253        5.39918436969056     
   3.30470649811934        7.39369074042241        1.57795823668288     
   2.58277448626542        3.43992447828931        1.11243299404865     
   7.20303621549201        3.48359468034916        4.97835446042341     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.110324755089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.240152651705573       0.221843824751818       0.421974874016507     
  4.607802351156003E-002  0.690913249918584       9.757048034540321E-003
  6.130478367643940E-003  0.283284236422479      -0.127806057873566     
  5.104771459797080E-002 -0.735140937642058       6.670627859060731E-002
  0.579033030576337      -0.103485015786403       0.349981790100437     
 -6.579570893464927E-002  0.451804600652388      -0.131258173366579     
  0.416670989572962       1.183737841910576E-002 -0.152483098275763     
 -0.640163731253690       9.629594703843024E-002 -0.605588654078555     
 -0.440195740085281      -0.592940193396927       7.073445524470300E-002
 -0.408668034875539      -0.277073882318876       0.910289155979410     
 -0.274797902482150       0.484426897058929      -0.345060550701042     
  0.730610086908209       0.608625408979563       0.125604625441417     
  -1.97507276879726        1.15933364050838       0.398724742409330     
  0.182553848173844       0.276782539723290       0.276307216652514     
 -0.624465071981623        1.09738002080532       -1.16959352313387     
  8.392208612409602E-002 -0.735109999914852        1.24196037235905     
  0.254337063289699      -0.137602188883156      -0.597639754423548     
  0.977229565993772      -0.471517107923756      -0.133954526497489     
 -1.665603213969600E-003  1.480450859220438E-002 -0.123146632227162     
 -0.127143172684394      -0.618450171226987       0.852632780252645     
  0.269367841406460       0.114396512206597       9.585319547111786E-002
 -0.166714980765199      -0.288583386984593       0.492819981397959     
 -0.246476666622503       7.920069217974071E-002 -0.203356040001631     
  0.360192237751988      -0.513001028326043      -0.537284346475172     
 -0.550403163953301      -0.334593996219950       0.382215284479173     
  0.179357323427953       5.663400538912333E-002 -0.329112017657583     
  0.680174303495062       0.137975942530472       -1.41536308134500     
  0.264170740268538      -3.803193403784449E-003 -0.623364121763211     
   1.04552017329430      -0.456377343909675      -8.373929851721060E-002
 -0.798742044363255       4.435066684872525E-002  7.528164905098296E-002
  0.978224282683945      -0.502055957967365       0.114939358619420     
 -0.231815765976582       0.186139092973606       0.739547968559500     
 -0.458205055749196      -0.776923113716202      -0.444890605373753     
 -0.358745949845434      -3.638529754540804E-002  5.252393767379963E-002
  0.119087275481584      -0.324466438144261      -9.660602628520638E-002
  0.710356861237386      -0.251889955569356       0.672096754345118     
 -0.367379350800182       0.943914709776862       0.341282139657392     
 -9.506697830848621E-002 -0.496375205787136       6.365005637574929E-002
  0.344587926543608       0.853660439841213      -0.510529665364460     
 -0.202996045073611      -0.162122673528196      -0.124450131062597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.9702597524778       -6.87778195992838       -18.0663728214932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5428378881030       -8.88167632928184       -5.90761180268821     
**************************************************
     Configuration num.    146
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257632195953490E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79517165706240      -3.713612349910914E-002 -9.016655761328707E-002
  2.149544927642224E-012   7.79518726445200       1.154997600184791E-002
 -4.002920024297826E-012  5.036885988037014E-012   7.91637856432139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.968095837952970        3.37698424562193        7.06633877182738     
   4.99766587378871        3.50733451435483        3.06988181660085     
  0.908988016861406        7.39880894302670        6.93602018279232     
   4.97638966969927        7.22759094414208        3.02389889099395     
   4.79201396341510        7.42775119089377        7.24753260612421     
  0.991377442601470        7.48689504594563        3.07732209805887     
   4.95810754833578        3.45674193964828        7.04567154443257     
   1.05598716642168        3.58295162683495        3.11807069014630     
   6.84351871126160        1.49922719310286        4.99634620799296     
   3.01002271660803        1.57270242494380        1.08447521799831     
   2.97306941701426        1.48360051847961        5.01558748426495     
   6.90096872388092        1.47898427217139        1.07824962032098     
   6.87774247526697        5.36512453683818        5.08800405944744     
   2.97778179154323        5.39699911256522       0.991057802544462     
   2.90852145514020        5.47538610209707        5.06704431293780     
   6.86917663973068        5.38584882010360        1.03238266118271     
   6.89442805221674        1.69796395102819        7.01249639552502     
   2.97612392525456        1.75352534241702        3.08378035132738     
   3.03823637745787        1.39044799341911        6.99616079693450     
   6.71462867169286        1.27936544619707        3.07182811092334     
  0.994041647201026        1.14065028236369        5.01477689512348     
   4.96665712957182        1.62211111008737        1.08203338400882     
   4.88620607349189        1.98038514159956        5.08001870544048     
   1.07538539412964        1.46182707922865        1.15890964393365     
   2.70884537404581        5.68530931208213        7.03725918165516     
   6.79820168002051        5.54594487650598        3.10734777637348     
   7.01892582488659        4.98615757445835        7.10995878039008     
   3.13176301034627        5.15444505375981        3.04488296686667     
   4.93189326593096        5.06043913835655        5.16617558558424     
   1.00658824612892        5.52768593331447        1.28427137955325     
  0.978698777078727        5.81754205408905        5.05681584964356     
   4.94873633018876        5.47702332743852       0.850193049579469     
   2.54264814199645        3.48070069824000        5.21016271429473     
   6.87581310637272        3.45110009541365        1.44877604693722     
   3.28656856613479        7.35906019772616        4.80315387073781     
   6.96964216734782        7.35134578748392       0.819811005870337     
   6.38399797179577        7.43231616928059        5.34291128034521     
   3.12178752575030        7.40766800477054        1.28404870912573     
   2.98475748269369        3.50664043262353       0.822662940422633     
   7.28950021639459        3.39166225862227        4.87757170803196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.239366610953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.559897784038094      -7.054406484969017E-002  7.246344843200289E-002
 -0.226056550064841      -0.290390707892477       0.267262999322868     
 -2.640003563595703E-002  0.177141499563799       0.839846673930188     
 -0.221125369678540       0.225100506056503       0.202557038323836     
  0.313797694930683       7.654314761311376E-002 -0.894773560481414     
  0.295534281339485      -0.598410158112165      -0.512385777860629     
 -0.200159767394764      -0.253848993214760      -4.008565142324003E-002
  0.377536004011020      -3.477192437902944E-004 -0.183000056916260     
 -0.620449831983933       1.545713176028577E-002  0.570174803487161     
 -0.181452943588567      -0.354293936020835       0.356894535223538     
  8.594296313960541E-002   1.08756623021364       4.785749474279949E-002
 -8.510601018192265E-002  0.733254304921009       6.115998310397221E-002
 -0.707947865935887       0.280043380798246       6.366571163562323E-002
 -0.612752872902595        1.12533584229716        2.02895478649554     
   1.11486235745735       -1.30606942154420      -0.333647973997517     
  0.859394948755437       2.026140091447745E-002   1.40928980682798     
  9.102807574060177E-002  0.189628213442571      -1.795534057221005E-003
 -4.694396149093343E-002  5.829171155837166E-002 -0.514262097675263     
 -0.382603189361487      -0.279959427170277       0.308576594115107     
  0.318688603410305      -0.245015547660750      -0.322595921285620     
  0.198714893609297       4.383456192090038E-002  0.125038539306961     
 -0.212145562602351      -0.262853740833490      -0.176814023518172     
  0.298894342049462      -0.213324388656331      -0.187568844724935     
 -0.368555343121856       0.346349458259055      -8.214182601390912E-002
  0.281608180095355       0.112272987936574      -0.892366194760316     
 -0.168107019297607       0.386878907278037      -0.295103495244007     
 -0.100876926212204       0.440371584224139       -1.65993727297078     
 -9.514618609260489E-002  0.296734000407991       4.577338883499063E-002
 -0.574436018093967       0.186730786767201       3.504195354313023E-002
  0.807658071085446      -0.313459330348312       0.190149083469789     
  0.214049843754688       4.136464057495511E-003 -0.531471162941836     
 -0.645044460424249      -0.286921010718844       0.146935799848414     
  0.202714417726413       0.209482567081346       0.164942748817693     
  0.217064821593654      -5.501551073962522E-002 -0.344790294017386     
  3.786023277920463E-003  0.211901815125216       0.232811057949542     
 -0.534265465936188      -0.469535797299513      -5.226787480631696E-002
  0.413628217880425       -1.44250364849045      -0.211785320202230     
 -0.183825659045408      -0.365291524510766       0.237325612565862     
 -0.154669216866869      -0.371170019218961      -0.124317126069491     
 -0.307085014843426       0.949998349467389      -4.442944218427165E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.27322547895302       -5.99782427522442       -17.0878568941492     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.51563200765278       -2.31747885127197        5.07898764984817     
**************************************************
     Configuration num.    147
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257632195953490E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79918652784347      -5.025089633301305E-002 -9.327296715254813E-002
  2.158335031907386E-012   7.80426473366240       8.004606910418212E-004
 -3.998382961208158E-012  5.035251421306588E-012   7.91248486440081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.975117084984106        3.38562827839778        7.05770098623191     
   4.98576594296601        3.50205238686218        3.07125385271281     
  0.916675742490168        7.41670345502957        6.91734695025498     
   4.97889291778954        7.23765409945638        3.01571504135434     
   4.78566208820067        7.42215282704107        7.23842962392569     
  0.983886795580301        7.50492347868385        3.05489907251337     
   4.96433523683016        3.45197180599280        7.01980375193249     
   1.05346198877986        3.58739390184635        3.11509138533718     
   6.85557465328008        1.49357682356796        4.99793389357172     
   3.00685971535052        1.57066953747085        1.07705509750192     
   2.98478774040707        1.47455774208775        5.01337758898867     
   6.91314787103661        1.48968193795590        1.06846891714883     
   6.87696849055381        5.35216937982125        5.08206854735889     
   2.97307814618161        5.40331753562777       0.988115698427538     
   2.91311450839530        5.48019795110713        5.05586191806133     
   6.86789095924602        5.38491316469541        1.01273444224610     
   6.90315582071468        1.69092137027446        6.99645186753057     
   3.00991587343044        1.72798483709760        3.05424159595027     
   3.06283881848666        1.37040676147340        7.00698000036198     
   6.72003020267498        1.28268043135042        3.04681101222497     
   1.00861704447566        1.14764783186015        4.98226067367561     
   4.96322282063299        1.61316620226894        1.06337743180574     
   4.88499112465854        1.97922624494411        5.09201621003750     
   1.05533850253262        1.47418426145022        1.18185582333823     
   2.71230139929826        5.68172429202305        7.03183523013966     
   6.82398273521992        5.50960883492511        3.09448955584426     
   7.02083789793373        4.98366229059705        7.08741781397723     
   3.10676605078508        5.13795047560862        3.03239202043855     
   4.93664890454266        5.04225181312690        5.17349832118703     
  0.993902640828755        5.53055851934626        1.27460020094997     
   1.01843212413787        5.80571829526989        5.04560385596290     
   4.92932151706898        5.47052086124587       0.848626048883203     
   2.56646970613028        3.48583729866418        5.19109116065483     
   6.86318094067848        3.44765877098987        1.43489588480395     
   3.28784339189424        7.32557873548345        4.78406694241226     
   6.97130772769088        7.36246324014293       0.828008439497608     
   6.35514131985902        7.41884801528607        5.31242222702962     
   3.14034465421038        7.41519198712314        1.27726278148624     
   2.99121889596347        3.49587280939820       0.797978557582391     
   7.33661589469503        3.40615677366150        4.86596797124650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.164210153514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.609908938736328       1.416483552855207E-002  5.540558063381289E-003
 -0.163015461158175      -0.310876215965358       0.183678421430116     
 -7.711916355968579E-002  9.362466196879431E-002  0.770136366219036     
 -7.203044826639841E-002  0.199354244098086       0.138987525253667     
  0.438291033911702       6.246698392987454E-002 -0.876618096271900     
  0.280276609969603      -0.710415565622527      -0.484597072330117     
 -0.272359483867007      -0.275420103170141       0.209793967047847     
  0.385934540049001      -1.926127636871907E-002 -0.263564219723201     
 -0.694428519337340       7.609076632159825E-002  0.268575582494148     
 -9.806232669576229E-002 -0.390699866301472       0.451917000112684     
  4.831948605589436E-002  0.982519470315123      -0.145809738457694     
 -0.617361381321658       0.549415898528658       1.797268753136008E-002
 -0.296170863295980       0.568294542992729      -0.178870149836595     
 -0.664636823386245       0.837645147537198        1.98858524745902     
   1.29165629829891       -1.77160813691429      -0.200245612441787     
  0.627193511305594      -1.381357254777417E-002   1.59710417033262     
  0.172433180634287       0.143704361510104       5.516132167323017E-002
 -8.776123755226362E-002  8.968103324063835E-002  1.143916332537485E-002
 -0.621411363909214      -0.258509418347766      -0.128865621495226     
  0.295981204407121      -0.208120815130395       5.159956508299060E-002
  4.602963007913967E-002  1.876657964439098E-002  0.299303304352174     
 -0.136053381575368      -0.227289405286588      -0.185988628319660     
  0.551136469241410      -0.297418015506620      -0.322293985470312     
  0.183788337104566       0.351658900630834      -0.168710217573050     
  0.241386685856783       0.174875128027587       -1.01716625512493     
 -0.313929670773308       0.529661994129933      -0.190530886821439     
 -9.122981050371030E-002  0.456862128500051       -1.57576007086095     
  1.294777844531683E-002  0.352353235397957       0.110948285845493     
 -0.508581243280987       0.241928279173721      -0.131430953039933     
  0.935573914474731      -0.285776540723391       0.118622255346529     
 -0.626633806556174       0.130330300503406      -0.487634758695885     
 -0.257582178051054      -0.260914666739357       0.155145091391887     
  0.178397235455301      -5.195084105878220E-002  0.262662278513001     
  0.253333909440007       2.648274346972175E-002 -0.404082720272664     
  4.910319188448950E-002  0.994518822832199       0.204734766825800     
 -0.501433871851754      -0.548483054117815      -0.155457258970203     
  0.618238404856737       -1.17838762897155      -0.216037572980426     
 -0.359112712845630      -0.438768921324945       0.206982288715449     
 -0.215164502077822      -6.724313178439971E-002 -7.897335110907724E-002
 -0.545314631535989       0.425561652795367       0.104387807917536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.780968192898996       -10.0553320193160       -18.2417656131461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.33115942295707       -1.50631066473607        5.45854448506622     
**************************************************
     Configuration num.    148
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257272464647489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80350115166817      -6.198242350063843E-002 -9.526449783063334E-002
  2.310368302489204E-012   7.81337323242007      -8.784352105964597E-003
 -4.022542500826041E-012  5.019152693501528E-012   7.90946128692748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.982737676247754        3.39379965781509        7.04977800424311     
   4.97432705463232        3.49730117295212        3.07480273825324     
  0.923024822304724        7.43451153355482        6.90329387501928     
   4.98024880359211        7.24922492477895        3.00901016775180     
   4.77984681049832        7.41775147725816        7.23073141951349     
  0.977846573878972        7.52166657810698        3.03341355308838     
   4.96941593043614        3.44645128740013        6.99755974442228     
   1.05354173289435        3.59051677547113        3.11268169068923     
   6.86748927236232        1.48979893755246        5.00163432015156     
   3.00288056898249        1.56744489675718        1.07095437310276     
   2.99676255984735        1.46924863756357        5.01254615754962     
   6.92426665500342        1.50250439129091        1.05844745196843     
   6.87489854270249        5.34169782760893        5.07806033305639     
   2.96583052018409        5.41251748597277       0.991248474328994     
   2.92142588149319        5.48134273251594        5.04678441812395     
   6.86759773655935        5.38597570689072       0.999145805440015     
   6.91614904910903        1.68788108876805        6.98362644155477     
   3.04093464099697        1.70343678970044        3.02538212812872     
   3.07645987408816        1.34891898561126        7.01773644416254     
   6.73262205370930        1.28267904881246        3.02283505791622     
   1.02065406555144        1.15664816211638        4.95848901287186     
   4.95576278839044        1.60066432264897        1.04574330039451     
   4.89603302799863        1.97209217387731        5.09890669904743     
   1.03771975222126        1.49351669280273        1.20632862758858     
   2.72072568975316        5.68458979269729        7.01574431447218     
   6.84290551174992        5.48262698421450        3.07990270185688     
   7.02326166252703        4.98911561929071        7.04888576029574     
   3.08294711696129        5.12816157184501        3.02290134602556     
   4.93300610891268        5.02881528800814        5.17964246017105     
  0.995586500167655        5.53034806621246        1.26750473892931     
   1.04896727071109        5.79665165033622        5.02771856852725     
   4.90910486652343        5.46011763171095       0.852486411863072     
   2.59454650636882        3.48726201401039        5.17537773686140     
   6.85492546860646        3.44693751080964        1.41536972159591     
   3.29021033994631        7.30989073487248        4.77428410982600     
   6.96724359132116        7.36683106195275       0.837546298223351     
   6.33964461426558        7.39110963392027        5.28080267506396     
   3.15266152841968        7.41660179293185        1.27656513873537     
   2.99657400149084        3.48667662949306       0.774616276401519     
   7.37379215831843        3.42804384305829        4.85539460453991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.117828057038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.648285976365043       0.133044382309072      -4.501504048806708E-002
 -0.102509935195706      -0.304029771668841       7.568474948409531E-002
 -9.894342125177866E-002 -2.425991504315746E-002  0.670598532504179     
  4.347702959439332E-002  0.189202938003316       8.383094624667196E-002
  0.542440267868652       1.017330793647291E-002 -0.862388676911878     
  0.269798645659694      -0.800277512737511      -0.421794755303540     
 -0.331857835020219      -0.259983403054316       0.451080216558997     
  0.379592835110859      -3.283411637539985E-002 -0.335300096547652     
 -0.730832228505234       2.540242055866606E-002 -3.294274907989667E-002
 -2.669404424594872E-002 -0.388238403392080       0.493001603980083     
  1.085876720852927E-002  0.901834320840248      -0.274049328339453     
  -1.12923197390319       0.262429213407339       7.145385702919060E-003
 -7.236622305757880E-002  0.872678248174295      -0.502262659016336     
 -0.643740533411853       0.533536980335115        1.67262012573587     
   1.36086332301943       -1.95634290997505      -0.133755499238882     
  0.491604271217809      -0.123094266072368        1.46982063936329     
  0.216434851104047       7.439817082233595E-002  7.858489955062964E-002
 -0.111976121863432       0.144858423252978       0.537593975439651     
 -0.794585970018762      -0.226992007492362      -0.532816512265850     
  0.256853344417998      -0.151324119340450       0.414519283780963     
 -3.803605673178159E-002  2.754537083666605E-002  0.417001481276246     
  2.946204847207366E-002 -0.184332257393313      -0.195931037466531     
  0.610905478723868      -0.362178918334336      -0.418836858186061     
  0.645685593838598       0.313717125825900      -0.242459483395380     
  0.222844235485470       0.182554572390793      -0.786446409549524     
 -0.417649024962447       0.612108914463493      -9.961700496112283E-002
 -7.706264731101259E-002  0.483586034255300       -1.04212911222895     
  0.140796655407435       0.360969586218379       0.147846067808870     
 -0.358275465202326       0.280415152743258      -0.287271991589188     
  0.735384311337154      -0.243029971747802       2.827010569219941E-002
  -1.21882915977315       0.252861350096989      -0.435754825838860     
  0.188043694895817      -0.225011121198110       0.136531068669185     
  0.137897394771661      -0.224139463694706       0.326949060557462     
  0.260710099765716       4.023075847534092E-002 -0.437124882785978     
  9.383676736619959E-002   1.37974464475388       0.144517746504400     
 -0.424877654080817      -0.399662592344376      -0.250116375179555     
  0.762496812722626      -0.758527625991907      -0.168340528366623     
 -0.511000987639902      -0.404085447346353       0.156052884302963     
 -0.267175207179567       0.164014334449834      -3.247013438727037E-002
 -0.695036873344614      -0.169841014801876       0.229462362209754     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.92862121433375       -14.2818742572842       -20.6403387621725     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.83156677599750      -0.719086063936968        5.77944795462694     
**************************************************
     Configuration num.    149
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257272464647489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80813257079141      -7.188603477151029E-002 -9.684902499353434E-002
  2.323701906502568E-012   7.82184084898186      -1.842647437287426E-002
 -4.021920057715240E-012  5.013870576883153E-012   7.90823669624562     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.992502282304083        3.40170884610014        7.04199483249599     
   4.96301999966426        3.49344498385028        3.07965676489905     
  0.928850122415412        7.45185536998774        6.89234135109237     
   4.98136596936343        7.26121363399291        3.00323028133183     
   4.77548146295525        7.41350530855225        7.22326385639782     
  0.972389847835299        7.53586294384361        3.01315860735844     
   4.97341737336349        3.43991036516205        6.98003970606923     
   1.05535737120998        3.59295957343503        3.10940744997537     
   6.87844852170605        1.48737077326366        5.00739033349224     
   2.99900578241290        1.56331015779930        1.06685202038552     
   3.00844843814747        1.46737048672131        5.01258898154047     
   6.93359115568997        1.51802020206034        1.04879356359413     
   6.87345871054263        5.33489611015980        5.07441630356950     
   2.95819656221931        5.42448465284548       0.998754768692492     
   2.93270160699122        5.47816223761453        5.03843176059242     
   6.86900633154318        5.38753603413313       0.989989527610880     
   6.93196339773886        1.68906242859359        6.97318373932440     
   3.07070014230460        1.68452438047578        3.00613479555716     
   3.07655892974003        1.32648360934097        7.02016526564119     
   6.75008841786413        1.27905070002105        3.00496138633617     
   1.03121037644922        1.16773552608746        4.94199578558241     
   4.94759957721396        1.58713345974224        1.02819303449858     
   4.91903909082059        1.96080116190520        5.09870417076071     
   1.03011056184333        1.51590760606365        1.22813408527777     
   2.73475101167636        5.69112003417012        6.99041140766170     
   6.85426392241514        5.46751205046073        3.06623511321376     
   7.02375052672800        5.00444164367764        6.99955623043431     
   3.06293003622906        5.12329726983068        3.01957880898203     
   4.92278437072985        5.02118333191024        5.18184756600650     
   1.00925527698469        5.52803744150922        1.26062810349610     
   1.05949153909848        5.79127669401824        5.00587601666703     
   4.89605723922227        5.44579739952933       0.860993063888253     
   2.62390437503605        3.48399465734716        5.16528671664138     
   6.85008390002509        3.44881172914066        1.39051794526821     
   3.29710121540638        7.31704029585285        4.77343593604684     
   6.95655679583517        7.36594319124036       0.842719196112976     
   6.33926367210227        7.35613537166136        5.25067824614989     
   3.15532584242840        7.41065120631840        1.28048567609785     
   2.99773848633650        3.48230172188349       0.751676607231898     
   7.39979809101075        3.44928130975544        4.84933963633385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.172635181483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.611675272152482       0.244943516583000      -8.999157875347262E-002
 -9.344416137842019E-003 -0.280117059798943      -2.345762657762121E-002
 -0.124427366293129      -0.138864931732811       0.547895848653735     
  0.157005662671362       0.198167650925857       5.692634546021860E-002
  0.629123514436804      -6.358400950378121E-002 -0.860649774457261     
  0.228526691154164      -0.853015483979723      -0.329445406572918     
 -0.352316865070447      -0.222245921662326       0.624218004575421     
  0.328799996951782      -5.001950996275936E-002 -0.347658017439315     
 -0.695209928663563      -0.137124241550172      -0.347719141327067     
  3.787536954540207E-002 -0.324605725549428       0.455208974767859     
  2.891369942506735E-002  0.827171025648593      -0.332182452011731     
  -1.40830900041668      -0.115257984967230       7.011859668602181E-002
 -9.668289026680611E-003   1.16692070608151      -0.882918453291658     
 -0.500242802416615       0.216476989867974        1.17341980578269     
   1.17204909191077       -1.68879802454246      -0.157823976572190     
  0.473142089934496      -0.243042474283303        1.17302568593689     
  0.259992522182147       6.097396077719803E-002  3.404236904611365E-002
 -0.134528656763238       0.186228240441170       0.891141435241299     
 -0.893545816897995      -0.163970482317547      -0.723518048158854     
  0.174052392243349      -0.127021901524530       0.750591380239099     
 -9.943667761175044E-002  8.080076609579662E-002  0.483067344521247     
  0.254831664886927      -0.160095135011250      -0.203766145832345     
  0.492178013452300      -0.373072811234137      -0.460674189756258     
  0.804173292687649       0.269964789227722      -0.312607287659048     
  0.193308315645899       0.167182442985145      -0.283726660031728     
 -0.492033125513068       0.633997852748735      -4.692894186482188E-002
 -4.148347891144286E-002  0.473178216805756      -0.219836914497680     
  0.262209404289165       0.335997359722813       0.121711022630979     
 -0.188529423995356       0.284035093888963      -0.407356307186697     
  0.287548955789576      -0.193659399243454      -5.950611441097957E-002
  -1.26462615143427       0.316868273178722      -0.368173023256048     
  0.512220950826852      -0.176440288020302       9.884656633742225E-002
  7.310003624246408E-002 -0.267960339977819       0.341719148640452     
  0.265501958376127       3.303031056137554E-002 -0.452915029286873     
  8.531474066918968E-002   1.19866366935352       0.107329051458608     
 -0.317214084676576      -0.115617308787920      -0.308606053522590     
  0.773801692747675      -0.260303593177172      -0.103477221048303     
 -0.589805926273710      -0.227737587295536       9.948182964825408E-002
 -0.285353530308215       0.230201091467711       2.696814274358890E-002
 -0.700497606041244      -0.737401537015203       0.268392029161386     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.46847568856478       -18.7161669450970       -22.8169557772283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.27925608361279       0.401615559994759        5.98631857478067     
**************************************************
     Configuration num.    150
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257272464647489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81265297857250      -8.116415570714158E-002 -9.691599737421019E-002
  2.333477774536224E-012   7.82956902373414      -2.815648419584773E-002
 -4.019843090630109E-012  5.008791454905125E-012   7.90668057018845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00377352429149        3.41040585734417        7.03283083960534     
   4.95221672146772        3.48964777541851        3.08478301829449     
  0.934153893026691        7.46887556253375        6.88294205311143     
   4.98280021405888        7.27206303884431        2.99800415442849     
   4.77257125890099        7.40928574100715        7.21363867814177     
  0.967533435084369        7.54728829054016        2.99235636425145     
   4.97668167539208        3.43228004022587        6.96484548284264     
   1.05806639779873        3.59480094759326        3.10460035006143     
   6.88933668466865        1.48513477841367        5.01236545120754     
   2.99423553753321        1.55848994076337        1.06453614279111     
   3.02043032540776        1.46863255315057        5.01211820407856     
   6.93952821165848        1.53358994697462        1.04113042584087     
   6.87124768797619        5.33009223178999        5.06998467369999     
   2.95017968420713        5.43697972419356        1.00912542214387     
   2.94502434762650        5.47049254014492        5.02907006705258     
   6.87129391670686        5.38812743077223       0.984286514010001     
   6.95096017558202        1.69025563258122        6.96743741926041     
   3.09740738767249        1.67030479521786        3.00067259804110     
   3.06330283577382        1.30333127185215        7.00976012769304     
   6.77009692073314        1.27356356096305        2.99785339748987     
   1.03891293197705        1.17786442342545        4.93229599641474     
   4.94357686678945        1.57167328327644        1.00928984975512     
   4.94843298422036        1.94230649066835        5.09245969177645     
   1.03261314887777        1.54205436044365        1.24598752709007     
   2.75385907025416        5.70027031049618        6.96468405440616     
   6.85714272666366        5.46299341146480        3.05312719009903     
   7.02351646243409        5.02697403345518        6.95124780593883     
   3.04610915450424        5.12548001405753        3.02156263017789     
   4.90982897993971        5.01644286355864        5.17967804831246     
   1.02772629904746        5.52197314046349        1.25287769157559     
   1.04920888506740        5.79303201397861        4.97987742603703     
   4.89150171495121        5.42983293931583       0.870529648610653     
   2.65494726107383        3.47408130185079        5.15935143294392     
   6.84921474245049        3.45190993656928        1.35907044953122     
   3.30540640999765        7.34281244350275        4.77578199628411     
   6.94040391535050        7.35938654250281       0.843227334878181     
   6.35248438139749        7.31615847485682        5.22245472999505     
   3.15055007921210        7.39794903430699        1.28855368822051     
   2.99357933398814        3.48099547587431       0.728636613426881     
   7.41024553587294        3.46176214315209        4.85048321731738     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.263315785625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.561940112104911       0.335880917682461      -9.204529422906298E-002
  7.451823416043650E-002 -0.258573891264771      -0.147044988839906     
 -0.119796420093984      -0.234870379171408       0.433784361155328     
  0.224512036459003       0.215594915876682       2.825463083715904E-002
  0.658045554775159      -0.107029844160352      -0.844246873790377     
  0.208885069722391      -0.856040765949439      -0.216763708543186     
 -0.375552177995825      -0.190634746176914       0.758581341738685     
  0.246505896243178      -7.387964089536198E-002 -0.319148094658756     
 -0.524105463500173      -0.278936397386934      -0.579174577289845     
  0.153240414253244      -0.265017072882500       0.367749784823393     
 -5.422836039634098E-002  0.739084951114458      -0.377749616362977     
  -1.45611598569974      -0.528638410222519       0.148849394624657     
  6.406812790257788E-003   1.32898078236191       -1.39080897194783     
 -0.189794050504391      -0.132421829855635       0.658765771685807     
  0.743419874805750       -1.11511280570416      -0.200868209284983     
  0.465580462857376      -0.293661649013830       0.892340466208280     
  0.256665995593758      -4.537393617110494E-003  2.533274047082388E-002
 -0.130859965198408       0.260698787346316       0.941965030614368     
 -0.850620329780864      -9.972360930358289E-002 -0.595553265257188     
  9.218189542638217E-002 -5.237929095717476E-002  0.834429146202766     
 -3.590193261293825E-002  9.976074719088429E-002  0.484496911759478     
  0.348503934397536      -0.130064491561102      -0.211144834235765     
  0.204954965313016      -0.317325222620051      -0.419493289124108     
  0.697891677350216       0.194934739780647      -0.342942055875299     
  0.129131385989727       0.146435115537476       0.220271909368263     
 -0.520482182981055       0.579407112338234      -0.102143248273910     
  3.148515586680856E-002  0.381559208940189       0.722535001097750     
  0.365691613110092       0.282631855281153       2.997294857700213E-002
 -9.177766724288277E-003  0.278276579040618      -0.476119412608104     
 -0.267181522181711      -0.129160532471984      -0.109271390898925     
 -0.862966695361899       0.305127329535846      -0.268856016667143     
  0.656133788309270      -0.128239096443658       5.138198188182460E-002
 -2.672164880275543E-002 -0.186662832664394       0.325564602524030     
  0.251658782536724       1.011794157842793E-002 -0.361291623433724     
  3.583301339416422E-002  0.630972585463879       9.960614911508078E-002
 -0.167760768903159       0.199009196424534      -0.330353257911042     
  0.699709298366050       0.217255620989404       2.140962854946627E-002
 -0.608386637773178       8.424683835846769E-002  4.105937254158858E-002
 -0.249124141537933       0.198815869202666       0.100805640992183     
 -0.665688231634232       -1.10193617329198       0.194775777092982     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.70447350281166       -23.0920245516689       -23.4669196390854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.73783903193623        1.64989577735480        6.37451591940069     
**************************************************
     Configuration num.    151
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257272464647489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81593664886381      -9.124322003479557E-002 -9.477097181017864E-002
  2.345952998551248E-012   7.83640217609301      -3.869571531706701E-002
 -4.017446171716734E-012  5.009111612290796E-012   7.90449574235509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01637670232779        3.41992260414517        7.02198837109198     
   4.94110497831580        3.48384708159778        3.08978030278471     
  0.939760446279629        7.48447118687342        6.87414478923744     
   4.98414790079550        7.28227605982605        2.99335658618460     
   4.77013082956376        7.40365321513731        7.20210246367733     
  0.962598390092187        7.55428814231955        2.96946778789102     
   4.97712961461014        3.42371283606538        6.95322516024646     
   1.06075653067979        3.59541134788775        3.09914536211531     
   6.89758299687956        1.48216794791262        5.01802628443296     
   2.98871162913404        1.55138750931251        1.06464284959199     
   3.03132107529628        1.47004112083743        5.01151528633187     
   6.94136335511365        1.54746308564326        1.03656574600149     
   6.86785342335398        5.32625052857129        5.06418789183457     
   2.94181240859415        5.44829286171162        1.02165863649283     
   2.95838545849986        5.45872419954470        5.01886257329426     
   6.87446787155369        5.38705422874158       0.981955650651285     
   6.97234167745421        1.69072019910079        6.96469871045901     
   3.11874610231657        1.65968373017613        3.01085871483527     
   3.03706552805795        1.27861816022242        6.99378349509388     
   6.78915000057823        1.26612571067137        3.00147480065014     
   1.04462969422857        1.18861063642346        4.93051892553732     
   4.94625921464908        1.55352721132072       0.986127688977708     
   4.97859175503249        1.91996026945026        5.08192764016835     
   1.04516184398163        1.57096591419544        1.26137540968401     
   2.77147189527912        5.71198256315523        6.94544401074826     
   6.85054445375353        5.46914631407646        3.03866556922135     
   7.02172702472195        5.05215597553483        6.91670758744989     
   3.03530319891389        5.13167737375856        3.02471836474067     
   4.89790428451366        5.01520478759332        5.17211303673212     
   1.04132100313705        5.51331858653171        1.24456862327533     
   1.02608904302797        5.80147199417799        4.94826412891832     
   4.89701828638431        5.41065520716402       0.882270554519257     
   2.68672262919096        3.45949974759452        5.15868319081578     
   6.85385942216312        3.45479410689406        1.32369588296237     
   3.31509402190906        7.37951911077016        4.78187335056882     
   6.92181823648454        7.35449731315630       0.837540865925343     
   6.38005584397468        7.27878743283542        5.19495706184486     
   3.13791973816502        7.38394581407353        1.29586660577900     
   2.98606725014909        3.48249718877434       0.707589869339228     
   7.40621619177233        3.45953363004487        4.85845919751727     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.346196199320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.488501042864739       0.404291448091940      -7.180439831761633E-002
  0.165955483673664      -0.210526154959536      -0.274720097729155     
 -0.124520120280709      -0.325086729267353       0.320251915891960     
  0.264426940564643       0.219586827243686       6.027038947192354E-003
  0.659059587266386      -0.157174614232948      -0.826002997713431     
  0.174020196029201      -0.817167889386030      -7.330734609648419E-002
 -0.370065535422188      -0.137809052261338       0.836879990277630     
  0.147578211363298      -8.410818795668355E-002 -0.247982255145564     
 -0.260883557086009      -0.424161322589961      -0.736468917148873     
  0.401933994827951      -0.158664017567013       0.306801728987544     
 -0.142096655427833       0.697931012319724      -0.389345878774806     
  -1.27393156305396      -0.907224019253862       0.241857356322719     
  4.624869596919468E-002   1.32553270645082       -1.82832329802338     
  0.247363342300051      -0.489557172973425       0.195442286242395     
  0.204138832769524      -0.458804073763504      -0.184704409214579     
  0.427925119461132      -0.242877378461120       0.694411188973228     
  0.228488418774380      -5.715326064085262E-002  2.855900685380168E-002
 -0.121366827078778       0.319174522355683       0.643570041453471     
 -0.744114889573311      -7.211284872785819E-003 -0.228961247993084     
  8.832825524163267E-003  1.794129560458767E-002  0.742325297601087     
  4.530931629927857E-002  8.962969732524394E-002  0.431202963270586     
  0.315740354351921      -8.141974348927289E-002 -0.195205941886208     
 -0.150105541476120      -0.239962580628060      -0.321017150157035     
  0.300583215538044       0.101359704062168      -0.329069192637569     
  5.437281124951034E-002  0.110356914493759       0.555744198497340     
 -0.514699122549095       0.452457139207366      -0.143080455994029     
  0.101474306305443       0.241016528535856        1.40899347460678     
  0.420073843131084       0.205332831637101      -6.424592144405974E-002
  0.192922613710336       0.238650731817493      -0.478563055911586     
 -0.697964389181033      -5.707547260197579E-002 -0.114283248174860     
 -0.307668467974022       0.230646806040207      -0.142727900252426     
  0.537628053263669      -6.284536835567826E-002 -2.761122319838908E-003
 -0.125218073722648       3.581688969193228E-002  0.284750651752986     
  0.209192363026966      -1.196560177198144E-002 -0.197196879721300     
 -8.480011899556238E-003 -0.157480455206939       7.713606206701258E-002
 -9.058024430377769E-003  0.405739131945761      -0.315283838474486     
  0.526007633737623       0.659908935325669       0.152151557744099     
 -0.561804824363260       0.436252970068881       1.692591072592850E-002
 -0.167733119286502       8.385997423349220E-002  0.178082213816889     
 -0.588446972687199       -1.18604577002872       4.483278449523920E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.83605713394488       -24.7957374111396       -23.2903080150917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.44250490036041        3.08043742438241        6.58157574182242     
**************************************************
     Configuration num.    152
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257272464647489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81643042283091       1.591597623380042E-002  2.300850385820239E-002
  2.093382310646708E-012   7.82711235718027       8.513370210852234E-002
 -4.050963994469729E-012  5.351101415570889E-012   7.85804092788097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.15980524235456        3.51895547623429        7.19748027413872     
   4.97931064715684        3.61334147295099        3.23786316655065     
   1.01818345154090        7.55280561272805        6.99671835005643     
   4.90724642712382        7.50942760712619        2.95476918316207     
   4.78290315140652        7.56380828816283        7.13244258589507     
  0.941407012733143        7.54401751254083        3.06604189598523     
   5.22295591903067        3.60947058609245        7.08026465903852     
   1.18295132814029        3.66300915175093        3.29171049878241     
   6.94324099797516        1.66246680636961        5.13229961844993     
   3.05870813920616        1.67808289667884        1.18046616509972     
   3.05914296243474        1.58625579736934        5.07441560116144     
   6.96592821526947        1.75752252253889        1.20051910334889     
   6.94455598566546        5.58225998308814        5.19820025004603     
   3.00453222368663        5.61187417634469        1.25022778510815     
   3.07774560766107        5.56067281416302        5.20115144676979     
   6.96743364317541        5.56973587411076        1.18475166166376     
   7.09971006770239        1.97662344063411        7.12941852584470     
   3.34807200152500        1.84731693698614        3.09406231824640     
   2.80353849852835        1.36035972483632        7.07711804300193     
   6.75150697784698        1.48005789187408        3.16925273234410     
   1.13461127608259        1.42022592464747        4.82943424201369     
   5.01622807037521        1.38289116439396       0.896409691792773     
   4.98441044393754        1.89123510205477        5.21587876384645     
   1.12933978578139        1.95784912416343        1.53387928518665     
   2.76362040806921        5.92635759637642        7.12969160153230     
   6.83702061213323        5.80795932598561        3.22281441228977     
   7.13810252598590        5.25485926713556        7.14348897288115     
   3.29335394784563        5.47367620688721        3.19201350177253     
   4.98686396309235        5.27135444322175        5.42601701039217     
   1.05636294934169        5.40106758976145        1.37360487166654     
   1.10099070388806        5.86623283561503        4.96605455679814     
   4.93984765991769        5.76612681559117       0.919204602667842     
   2.72506299823062        3.62828126487225        5.30813229808548     
   6.64359664062271        3.68536311671531        1.30224395561878     
   3.42507469119188        7.50497411238888        4.83998560623447     
   7.16287675696737        7.54903944111600        1.05752535331187     
   6.80535765419397        7.46615399419518        5.49808248631475     
   2.60920187629024        7.56715752933871        1.55288930843451     
   3.20690139629124        3.60032754091623       0.833849525233378     
   7.17613923600129        3.59838619229157        4.90349997454066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.448543740891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314308757102686       0.552882082273756      -0.109048565021743     
  0.631230686743743       0.270075591339777       6.952291620338037E-002
 -0.516571743086578      -0.184002609249883       0.255447492470051     
  0.522703689624949       7.625764151353397E-002  0.205146305633249     
  0.638955799088677      -0.291674298315307      -0.768778600060544     
 -0.744266480386361      -4.804555493845309E-002   1.00261900780385     
 -0.894018767139625      -0.316495647829606       0.584005498776962     
  2.368473550616619E-004  0.143813115361272      -8.196956564750954E-002
  0.222736056529788      -0.645723038333791      -0.321501917327302     
 -0.533233308389183      -0.187385456493448      -0.206321333490202     
  5.396437940520337E-002  0.692963448115632      -1.371655537989057E-003
 -1.632398146796395E-003  -1.29852533050468       0.467841115742231     
  0.355283964957366      -0.445342939563585      -0.386750677795265     
 -0.213326353695770      -0.439997955267455       -1.07300663707556     
 -0.836858135794090       0.773324827451034      -0.545030155127734     
 -0.788671345679070        1.05108302354611       0.824492153027272     
  0.419245282449502      -0.441497961373248      -0.834091063327928     
 -0.108354595429921       0.267755638125051       0.266054214472317     
  4.579828517837550E-002  0.193445620608614      -0.299405540535451     
 -0.148954578818253      -0.100977553019935      -0.148321577027298     
 -0.613410958164232      -2.910958988608186E-002  0.309322047596717     
 -0.278300139537585       0.351542532458192       0.364725391498202     
  0.329337246675565       0.127780646732443       0.533244179354254     
 -0.592243758515046       0.110142537965849      -0.501386186638197     
  0.397913563831706      -0.505773599592494      -6.086559253849434E-002
 -0.529302768692434      -0.105881393701452      -0.336160865864080     
  0.291080911375111       0.273931750437173      -0.632069020304737     
  2.452556857405941E-002 -0.774487663004460       0.249995220779584     
  0.253587230775487       0.333341444683294      -0.499701783085732     
  0.379865929697684      -0.582237530961678       0.361419290278511     
  0.200072030630492      -0.166184908281395      -4.732827257976206E-002
  0.479201884388267       0.243074056521173       0.449002147570371     
  0.260457665357563      -0.481974083098184       4.781078080512621E-002
 -4.124156067633899E-003 -0.874598473562660       0.785629716162729     
 -0.389025560223578      -3.526561914303865E-002  0.743534647605445     
 -4.729683836651416E-003  0.465545083962225      -8.802546550540918E-002
 -0.494041416328756        1.24594367619431       0.115010238390333     
   1.75000035624750      -0.171950936875362       -1.14218306909844     
  0.373070124606428       0.638382842683477       0.364302007856159     
 -0.254354422164542       0.316765140057032       8.461142887743987E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.61574150534413       -3.73422096873769       -7.96324763553910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.50907173206748       -9.02048749177384       -2.00831861321718     
**************************************************
     Configuration num.    153
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258556839805901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84406078710229      -2.477911215906055E-003 -0.168621048009447     
  2.232122000538572E-012   7.83413839485011      -7.927854080281203E-002
 -4.001641694058676E-012  5.322310998791455E-012   7.78511874432784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12596615405707        3.59868421830567        6.96827160288952     
   5.02377613462034        3.59232341257458        2.97234344154602     
   1.24498612095035        7.54728881402591        6.77158099562866     
   5.11279833807063        7.66288853345856        2.94202283004486     
   5.09111502986445        7.54606475396905        6.74029903502543     
   1.07094155247408        7.45241904664309        2.92250945234187     
   5.09363966843118        3.66088836052881        6.92120386096630     
   1.23397133989370        3.52982436018911        2.96178592295968     
   7.09887327931135        1.68394107827848        4.88405654783318     
   3.14002624626605        1.68966045833128        1.02229561752521     
   3.15996531871911        1.64495918791578        4.96296671117726     
   7.08076912083860        1.62648748818112       0.921269238408965     
   7.01426570785955        5.57570186449422        4.75663213717373     
   3.02307724137105        5.51793642681003        1.00248012787088     
   3.06749567576665        5.51845358091401        4.91007479613099     
   6.97696267991122        5.61193286480996       0.906787925193641     
   7.25298587047336        1.81325577573812        6.79367101369384     
   3.29286192558343        1.86729463673940        3.04232971313773     
   2.88841305786784        1.57916546299287        6.94134315285731     
   7.00288669618364        1.42328891983146        2.88115063289968     
   1.18819406990639        1.37629178670040        4.93049313167126     
   5.10536763516919        1.47557762038052       0.778408277750756     
   5.10509099481256        1.83690645000197        4.98501043578667     
   1.16561276518642        1.97781348038311        1.21655951238067     
   2.78722032569883        5.34805465751698        6.86714553286750     
   6.72842622174083        5.82473889283302        2.83247209253392     
   7.13090245128571        5.35554135770616        6.74793032035162     
   3.15011350208299        5.31593024117890        2.94056925406682     
   5.10441069990660        5.31141422634655        5.09611742468347     
   1.13026791166912        5.32016608931156        1.27408926481119     
   1.10584951332425        5.79386054208626        4.76905866089539     
   5.04157576626945        5.94932847240056       0.804742525046979     
   2.84977758694540        3.56099973209339        4.94975675015607     
   6.79378351431993        3.67442024271564        1.15305683309135     
   3.44821063852247        7.41638099613844        4.89557050404188     
   7.27765354393863        7.53454836855355       0.763911870251104     
   6.80371896987556        7.56921865476417        5.07516104223807     
   2.82078315159413        7.58034035905470        1.03697816484533     
   3.52012520794247        3.59004789817715        1.10788462990568     
   7.30148465233295        3.67012213356624        4.54376463499944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.380012828587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.475126291719038E-002 -4.108422604701369E-002 -0.331601596061724     
  0.834119645270914       0.378432348212762       0.533590061037143     
 -0.551634217424020      -0.376858568852043       0.124767750581705     
 -0.554234828990416      -0.244158355360818      -0.337295433903597     
 -5.912685380310781E-002 -9.059251297018882E-002  0.203867464899944     
  0.245006267239781       0.301251340045143      -8.657962242446750E-002
  6.941520331680645E-002 -0.174458974785815      -4.985299081222834E-002
 -0.187724832890610       0.384203911076642       0.856218787040908     
 -0.492914243057879       5.688237416563185E-002  -1.04787986502105     
  2.588617156467702E-003 -0.740332329269324        1.30850961525804     
 -0.643058712407473      -0.313591553725462       0.267493506320687     
 -0.641481230664811        1.04748252052821       0.700938075345558     
 -2.492879879637870E-002  0.187695613533926       0.852943331770506     
   1.78021814214070        1.09811717384968       0.428997780488716     
  0.528112443505648      -0.672220518674778      -0.331567574801991     
  0.261783121730037      -0.512356488629651       1.897199355522111E-002
 -0.231607977565333       0.305209347378505      -3.190368643761239E-003
 -0.135035128202543      -0.971615077557520      -0.842545468118901     
  0.302308771343471       0.208038119143690       -1.08361448712574     
 -0.128014845512721       3.157069961424009E-002  0.463009131148243     
  0.135226861241056      -0.238940334244621      -0.446368143525257     
 -9.402564182194710E-002 -0.184738631339229       0.215073439081386     
  0.445082477837442       0.356798095157721       0.336386171349949     
  0.479763580238044      -0.358533855063675      -0.361512617384991     
  0.463739050721048       0.918782493073237      -0.216216734865176     
  0.296624626965358       0.104383233018438       0.564593459387055     
  0.330859329258599      -9.206943602116847E-002 -0.145957259890895     
  0.461834262868290       0.819205742353085       0.684316446457686     
  -1.04777746035916      -8.020799850965527E-002 -0.301593068722569     
 -0.916825543025610       4.621988642622305E-003 -0.172275178913438     
  0.425121457833275       0.363339130764287      -7.789279861497829E-002
 -0.617563219632183      -0.452197532707862      -9.736024907381370E-002
 -7.584168873545404E-002  4.145456779652984E-002  0.429939178779192     
 -0.113280091458969      -0.752220779531179      -0.174308020700963     
 -0.434360647921064        1.20408275539594      -0.202687886048374     
  0.491855581939601       7.443277144387764E-002 -0.547056674473937     
  0.386086312702404      -0.429632283075081      -0.497269750525306     
 -0.159083506462425       -1.03521816167135       0.216667605605417     
 -0.645700188802972       0.718737037588962       -1.06827562807679     
 -8.621710635675983E-002 -0.839131333044115       0.219862808769440     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.11943620089420        5.37107039344782        33.6574302315498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.41338128388218        4.83309091318481        13.2652394383663     
**************************************************
     Configuration num.    154
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258556839805901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84187279782466      -2.607801371156702E-003 -0.174156828426710     
  2.236745734579502E-012   7.83956478566818      -8.222420478976469E-002
 -4.012367852798826E-012  5.323965693465206E-012   7.78784715500852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12098168109555        3.58886830526684        6.97832302675941     
   5.01950008770830        3.59588289530198        2.96638662636267     
   1.25099533684610        7.54507788359436        6.76520941351394     
   5.11342345227115        7.66911734153303        2.92317972227777     
   5.08879857533070        7.54757000363376        6.73157941154300     
   1.06746682660457        7.44518001011910        2.90671703134503     
   5.11071429885106        3.66935856788510        6.90772429378081     
   1.23643192705157        3.53499631252561        2.98311622959315     
   7.10989278843943        1.68691424054105        4.86948426656002     
   3.13677296391023        1.68766724726392        1.04175829204111     
   3.16018640150323        1.63907280792122        4.95736457964099     
   7.07769135076047        1.63017168647070       0.918128719588854     
   7.01736132385859        5.58116702551015        4.75099697811889     
   3.01108301765544        5.52529616607191        1.01120383489742     
   3.07065016540963        5.52289586707519        4.90450818203916     
   6.98186180515703        5.61441282468585       0.905644528028636     
   7.22946017130327        1.80740451312036        6.80221154522008     
   3.28159827473808        1.89060879462172        3.06841439134167     
   2.91164604114697        1.57584475582322        6.95863648277041     
   6.99436731962745        1.42497428148374        2.86836029837610     
   1.21383537947072        1.35939773534524        4.92643558026938     
   5.11766294138811        1.47320311014734       0.765807063125194     
   5.10540988628850        1.83155973834432        4.94618223227722     
   1.17152893232450        2.00039054042725        1.23405978442550     
   2.79529347813412        5.36750157303961        6.85546771984034     
   6.72501799041184        5.80141762687511        2.83108024983635     
   7.15561343894112        5.33658347354135        6.73720035987147     
   3.13971232618755        5.32874794793651        2.94610196533195     
   5.10029171693218        5.34111958234733        5.08467779454370     
   1.11731250244512        5.31755239487196        1.26998232505259     
   1.10200313060036        5.78667436271799        4.77540783877490     
   5.06138580865047        5.96616767850227       0.801509407701349     
   2.83980647471901        3.55849585672495        4.95528750622720     
   6.82382205300998        3.68182434016558        1.11137746683237     
   3.43887890158846        7.44345142651304        4.87349874909693     
   7.24381705984521        7.51737073409465       0.745067019908561     
   6.82667314942256        7.56836885623058        5.08850028477608     
   2.81862889542772        7.56889207905664        1.00979273324199     
   3.52269205308854        3.61209927791289        1.11941158135657     
   7.26214291330000        3.67016218397773        4.52858363082113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.323269890076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.209434473754779E-002  3.210694533148792E-002 -0.298374642626844     
  0.959023785247683       0.415701900803766       0.522331588185466     
 -0.564685878606806      -0.356152031814944       0.119475399637533     
 -0.506990576849705      -0.298774152585549      -0.289704123477656     
 -7.833249380442274E-002 -4.014394379468660E-002  0.201679021048580     
  0.243201948154454       0.315397887137411      -1.093175349056108E-002
 -4.479141018126674E-002 -0.212770327818257      -9.301104499317474E-003
 -0.247008771100509       0.437103838365261       0.780712462400221     
 -0.605350984324382      -0.129474880184050      -0.700043440463466     
  0.199151207829462      -0.496241802638261        1.06189517854579     
 -0.469532510533892      -0.158393976249157       0.725512231788535     
 -0.469184427904540       0.849632289345347       0.681380016861071     
 -0.113111058937297       0.125122604329323       0.980438696069529     
   1.92195412919840        1.00739242738351       9.433636885809418E-003
  0.460324639254971      -0.473212770417943      -0.187461333664618     
  0.167075240797672      -0.685748737461196      -0.235961465371145     
 -9.892515074159595E-002  0.337339797833569      -0.476875926954981     
 -0.139292533984221       -1.04932476696091       -1.38627654075004     
  0.213653706627143       0.209665433155163       -1.20125429003184     
 -3.079341458175407E-002 -1.094840594796715E-002  0.604641992387569     
 -0.302863399718564      -0.154509385024069      -0.403292500791188     
 -0.396662310651095      -9.041813577665875E-002  0.358997596778975     
  0.590066476951662       0.350801847778243       0.420622686205183     
  0.420201198862305      -0.555863846134107      -0.440878620149733     
  0.413465706729162       0.821341113974256       0.135141185612356     
  0.258638900795413       0.259612114514316       0.456118314254479     
  0.189825939636510       1.847649676355038E-002 -3.173999954772461E-002
  0.460439455096163       0.807322454306602       0.555534978872870     
  -1.00481512646529      -0.133662050488963      -0.235102533310151     
 -0.602997799299465       2.219349317957756E-002 -9.442316952127747E-002
  0.540046099534696       0.380751849450745      -0.193139139165663     
 -0.958694361789315      -0.549059464798915      -7.335609701465820E-002
 -1.107026440863290E-002  0.179376076535826       0.491494919932629     
 -0.322321239096236      -0.997124246847434       3.415872156949996E-002
 -0.416417837772703       0.794692090466888      -0.193970686576111     
  0.719711065707627       0.684246118804851      -0.482842861564698     
  0.363865794638021      -0.340243828120120      -0.620162403580389     
 -0.184749426416712      -0.722606781573358       0.391705048388503     
 -0.651189912597950       0.245843256940795       -1.17320100651563     
  4.692935778442564E-002 -0.835637925948344       0.205335707923093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.202073755903074E-002   2.18707885067546        31.7884130009751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.45876428399767        4.24375875893314        15.0004549573047     
**************************************************
     Configuration num.    155
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258556839805901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82558868128298      -5.542669566417117E-003 -0.138142192438673     
  2.261301773617804E-012   7.88269719464396      -8.708123750904738E-002
 -4.059272216083902E-012  5.431576873073175E-012   7.89387720511495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.21677806665999        3.50178712335294        7.18532940369900     
   5.13994846798822        3.71517252128194        3.05130941046241     
   1.17961925588171        7.48254865242832        6.81970018072003     
   4.99411847105401        7.57697518558221        2.78300418438733     
   5.04658055179583        7.58364323184057        6.84808915946897     
   1.04979925418501        7.44695981135958        2.86538816795815     
   5.19068566873181        3.68384082077359        6.87704986562813     
   1.21022373303654        3.62813797420569        3.33112123161172     
   7.01770741120927        1.58268578886655        4.86838056250271     
   3.10017254665966        1.64600682789038        1.07924995094006     
   3.14680523118910        1.63915548814637        5.06509406998197     
   7.01576921076586        1.65293963797246       0.961262996456284     
   7.07235605291578        5.59082388985672        4.93787073515669     
   3.16303029193775        5.63775396834908        1.03526180287540     
   3.13492098133675        5.64099644288785        5.02949489956621     
   7.04781547803463        5.55632470717065       0.961505917174499     
   7.05194419617554        1.98827386870383        6.90628957665028     
   3.27371230545671        1.80989103961762        3.01374861073997     
   3.14725944131407        1.31221212632709        7.03318172311976     
   7.03628672124877        1.33498789833083        2.95322056756444     
   1.17607095852984        1.49871306478512        4.89839096424993     
   5.06130099748019        1.30738872457170        1.08596258248822     
   5.14457275504489        1.91056141715729        5.05240968500546     
   1.18394214362839        1.87771582608471        1.12060140790788     
   3.03757596491927        5.94197062241323        6.96042649058377     
   6.83748054292766        5.89897878668888        2.96680309925793     
   7.28827430134844        5.40027867988182        6.90253819271324     
   3.45211113342399        5.42694982194959        3.02683501313789     
   5.03400183346114        5.34721576333979        5.19106596324544     
   1.15309161876938        5.23800909015543        1.34235046626356     
   1.17806375341986        5.72130358166053        4.73996472039958     
   5.10245412166212        5.84031681981781       0.782934625634939     
   2.93032951774698        3.62512291401896        5.26239574844022     
   6.58945956415204        3.54980371285203        1.28199064738280     
   3.44291623552852        7.60942767821556        4.83685269599351     
   7.36361220579775        7.52325525166928       0.651902796649425     
   6.84876533763530        7.52677195320403        5.08836623983429     
   2.86458318061637        7.51841357147366        1.26155222113543     
   3.27761056049710        3.65137986505240       0.810091208118219     
   7.23953422199291        3.58194772734184        4.71607007790438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.292102090309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.152936911564348E-002  0.592232784615071      -0.490494306197276     
 -0.570784515123500      -0.468614674598435       0.613264218610901     
 -0.295826245744206       0.509153586444248       0.243524039372507     
  0.110530910083278      -0.107408775016417       0.735179947429721     
  0.371332769333347      -6.737981188106927E-002  0.110277456012053     
  2.322498319063641E-002  0.432754635661721       0.410483978237842     
 -0.306573993189204      -0.325820254574336       0.672409927134286     
  0.578976116885769      -0.351734195915541       -1.07910629393772     
  0.598041689325468       0.723357160704305       0.870361870805512     
  0.750541117045353       0.242691097262339       0.175134803987069     
  0.172070636785606       0.393452492936640      -0.845013393001892     
  9.786561435063150E-002 -0.645315561313054       0.869092305328902     
 -0.887764808353551      -0.215206187522811      -0.348703442190397     
 -0.527329697832726       -1.65135704228481       0.231272303272587     
  0.199547056036933      -0.476096534878599      -0.791073118154683     
 -0.209162673985957      -5.475383060512937E-002  0.396049416735967     
  0.149876315486790      -0.431492214884797       3.562869100872380E-002
 -0.140809562852397       0.402548174755073       0.884941177608533     
 -0.489514082564759       0.381069835417296      -0.391901159610969     
 -0.198547749029092      -5.872112896477497E-002 -0.597753538761323     
  0.446328878631787      -0.497171192514961       0.462946352335839     
  0.316776632179952       7.681375556919824E-002 -0.753664649435736     
  -1.11038939716955      -0.170981146135465      -9.435446940405909E-002
 -0.848025212977418       9.433028917624608E-002  0.228812504896583     
 -0.410766921943080      -0.375015026274911       0.277040216255386     
 -4.335835204049050E-002 -0.477983936494851      -0.431063596411383     
  0.204738792108401      -0.392897597696668      -0.141585101187609     
 -0.598714491557425       0.244234796087718      -0.122984412190590     
   1.40163074988542       0.299827472114897      -0.105699415977109     
  0.369250384884660       0.198711718286576      -0.106877485422294     
  8.060195168255639E-002  0.456719779773561       0.228867209308602     
 -3.318155018914063E-002  0.134125751015624      -6.842074789484591E-002
 -9.882193758721683E-002  0.287246374426444       0.206406686737620     
   1.09989392498379       0.717649253778284       -1.00976916949586     
 -0.189023420603280      -0.713961414285202      -0.406821748931104     
 -0.103754381040759       0.237946303798340      -2.136905987200627E-002
  2.574260823079186E-002  0.168626239631868       0.378500187077033     
 -7.942309012064619E-002   1.04343670416276      -9.506465446932304E-002
  0.505932475030726      -0.526957687933014      -0.193473165786689     
 -0.399931527064442       0.371387754957214       6.601940556315421E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4876237007033       -32.4013593289975       -25.3785704069518     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.93380820144167        3.77548065734399        5.84087087252067     
**************************************************
     Configuration num.    156
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258556839805901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82225877109894      -5.830511513092961E-003 -0.131306437496280     
  2.256211739541018E-012   7.88198643299242      -8.871231457531249E-002
 -4.065406436575648E-012  5.435130850938588E-012   7.89746862600393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.23222332838764        3.50488746986718        7.19211375865892     
   5.14594166192739        3.71578602585073        3.06249349867875     
   1.16628138273896        7.48452827410761        6.82728619541923     
   4.97956300508009        7.55659385120316        2.78898883689721     
   5.04831700918609        7.58096821096269        6.85639992872935     
   1.04861374836753        7.45584300979088        2.87139084503651     
   5.17892904328471        3.67689274986928        6.88041647469533     
   1.21193156712207        3.62626813218064        3.33524323876193     
   6.99451150871719        1.58295350598064        4.88245196983924     
   3.09906277748605        1.65007569462965        1.06817753950477     
   3.14573133516806        1.64255162730457        5.07157164064555     
   7.00901420372994        1.64276626890326       0.964463784162778     
   7.07048829349215        5.59104430747445        4.93739664608216     
   3.17533112528989        5.62698507498164        1.02354385212726     
   3.14145130294596        5.64428897591192        5.03414614794427     
   7.05991092438036        5.55413853050127       0.968619186945180     
   7.04902073982665        1.97950215003553        6.92289439920319     
   3.27786277232425        1.85460515902043        3.01478067264857     
   3.10912296362215        1.28873173581694        6.99149981629791     
   7.04178567602687        1.33427458849359        2.95772309939034     
   1.16511909330029        1.50911217392418        4.93468840573185     
   5.05773213873243        1.30255106937489        1.04466036547487     
   5.13447515844367        1.91222149878922        5.07563103435074     
   1.17949501456355        1.88023516158149        1.11519101936615     
   3.03851078686824        5.93300103818299        6.98721930556518     
   6.83666033768492        5.90551323295488        2.98281880739403     
   7.29572523201343        5.38863057301894        6.90934456091717     
   3.46576472811018        5.37281612238749        3.02463664054735     
   5.04410647755140        5.33238084225859        5.22146074128611     
   1.16455392290748        5.24298282171379        1.33936182587781     
   1.17952909743957        5.72645128244202        4.75653156467393     
   5.07339218378346        5.86184823450753       0.763519825768818     
   2.94935026631014        3.65152374484299        5.27716615537547     
   6.60336701863171        3.52298093549778        1.28938733461847     
   3.45468481963580        7.60477773665905        4.84485387340062     
   7.36067407476144        7.53912877247228       0.679908308299332     
   6.82723625611803        7.49986833319795        5.12037657886267     
   2.89089842988666        7.53891479865037        1.27959166445285     
   3.28787910639189        3.63330307497729       0.799314896199210     
   7.23745615451779        3.57039318689682        4.75551053813027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.326784954414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111676462586151       0.545793157018811      -0.593215640123604     
 -0.442924106742428      -0.610340966456945       0.596273155108459     
 -0.255835668138517       0.453612926289470       0.215551528860031     
  0.161525327348785       9.826919564228402E-002  0.578788524344261     
  0.266352646397984      -5.245052676817206E-002  8.331153004127979E-002
  9.276401007237488E-002  0.420876856012246       0.392182261326436     
 -0.164482762674170      -0.335931593794291       0.771887536008826     
  0.562306566825691      -0.359633436666688      -0.989884099992495     
  0.907790426454094       0.473371184848652       0.822790787824908     
  0.809696171482375       9.514299807278656E-002  0.202773924490488     
  0.106315338471303       0.480161087051284       -1.13186072603052     
  0.155306939200509      -0.588706808821105       0.862228040582763     
 -0.860948264835093      -0.479094972975854       2.326667486772756E-002
 -0.944216846398963       -1.32195002429700       0.575187715634645     
  0.239579877771672      -0.552525342717788      -0.635919490360970     
 -0.603679189884344       1.138805929317377E-002  0.264288205846435     
  0.128781683036078      -0.434591722186987      -4.069106612351200E-002
 -0.149810983418781       0.246588147254508       0.642542708964909     
 -0.385172968627174       0.452486396141066       0.508176116357238     
 -0.304886172692291      -8.506902145598134E-002 -0.412341076770587     
  0.484651827219082      -0.526902058435763       0.315731011880795     
  0.280960817938072       3.973920081281212E-002 -0.523756343030256     
  -1.17267485634652      -0.208212168832967      -0.186288652476254     
 -0.743944281832370       7.708121741566631E-002  0.284794305198543     
 -0.527284803334773      -0.273078459080573      -0.257561181464536     
 -5.105478609771261E-002 -0.557901784941137      -0.574131433316712     
  0.172098392879571      -0.314301726018829      -7.783052039064127E-002
 -0.747103680548769       0.586804169238736      -1.560392190034081E-003
   1.25400658195363       0.444741293992488      -0.302139819820971     
  0.287951797221410       0.185637540310451      -4.697061459555676E-002
  0.139976082776071       0.467327489530976       9.972079585482808E-002
  0.859867920855713      -7.362939924065939E-002  0.116327856448716     
 -0.197633869805354      -0.121964098476231       0.212866694940069     
  0.997014499638637        1.13097663403362      -0.928895132424178     
 -0.232348923143731      -0.555365391787009      -0.554128670933974     
 -9.022105458164378E-002 -0.144573400068666      -9.932756469630903E-002
  0.116280047530915       0.654103762042818       0.246951753507294     
 -0.171398124372564       0.475162390903871      -7.793776228346437E-002
  0.490177096408416      -0.227926413705208      -0.244802866740118     
 -0.353832518517822       0.485880182995922      -0.133484848863862     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5616470327461       -32.5155161556172       -26.4839946154694     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.26575530084694        2.95053212374157        5.55857268186130     
**************************************************
     Configuration num.    157
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258556839805901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82967619749830      -7.999857091679069E-002  6.871731875790892E-002
  2.430784965346218E-012   7.77864608013245      -7.566020660524558E-002
 -3.913728783159443E-012  5.428932320644523E-012   7.80756654817407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30718586555679        3.53589111514858        7.02604940556490     
   5.23741872713151        3.37856304107405        3.20885927517742     
   1.01665861825717        7.48267412754557        6.93468905511152     
   5.06518059399770        7.24431839367344        2.98124427142902     
   4.91222406255593        7.34282158092627        6.86944127959935     
   1.06462175759028        7.55938486108097        3.09084181853114     
   5.27169512328947        3.43904873778398        7.10857371484699     
   1.33889846987134        3.58682638285175        3.02971537167909     
   7.04184380101993        1.55772992764011        5.05649613258831     
   3.12351803403169        1.51301137877708        1.17516196992392     
   3.07803510123770        1.57128053919230        5.00675082636794     
   7.06923840603655        1.53457038280428        1.29919841266229     
   7.09968478592514        5.39701429628010        5.04599312117681     
   3.12659821613037        5.43845392278623        1.15488026020115     
   3.06239169067055        5.45771493581058        4.99289805285591     
   7.06022271097655        5.37017230228876        1.17178982118510     
   7.51479079458234        1.80638976383315        7.11255681847795     
   3.44243485446602        1.56652719534595        3.11417097629905     
   2.84006710738719        1.35649074367977        7.04753214066405     
   6.66979725304001        1.36078131207983        3.18191739025539     
   1.14395533669435        1.62502582108605        4.66828648274435     
   5.07470196966066        1.30392183249912       0.903365841740009     
   5.11379312787978        1.72538678040293        5.42039190651772     
   1.16903014248679        1.57924447828191        1.46106729297906     
   2.86579460328212        5.75763112338116        6.93003747206672     
   6.87913829092212        5.62137029067710        3.11112579179205     
   7.26999677921027        5.24157107682935        6.98469204199360     
   3.45779565820592        5.10814625668251        3.04860285856613     
   5.03997224055145        5.20093398168169        5.27873692217424     
   1.21071374325651        5.20678656317663        1.26278798107064     
   1.16290327365309        5.60417867536072        4.71814636708427     
   5.12331820458178        5.49599604841615       0.837149326412458     
   2.87724448718323        3.46430729762583        5.08239806519618     
   6.77095307065388        3.39372700113658        1.40488231157892     
   3.21899961910899        7.41452734611214        4.75249062052239     
   7.11927255140387        7.36025922742271        1.03697214874217     
   6.86681743331242        7.37662972062049        5.17217621281295     
   2.95150831468112        7.31766368188166        1.25252705280059     
   3.13362935687033        3.50639813357731       0.942447034870691     
   7.34849569472018        3.50695544499653        4.95552180609624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.211313552823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156295156326839       0.448167268431912      -0.228850680884668     
 -0.834761466973937       0.528345701150729       0.630669657761480     
  1.894625946140468E-002 -0.229536085725624       8.249953357689355E-002
 -0.318043919130606       0.273326571256922      -6.248031665850349E-002
  0.198778455941409      -6.217705580888690E-002  9.543348206439962E-003
  8.116333311942990E-002 -0.949896508308438      -0.572864624063901     
 -0.257136481577840       0.215431541935657       0.115836484518885     
 -0.167180137223965      -0.333904120372484       0.481085894652878     
  0.245069035778751       0.290894707921138        1.88367344860858     
  0.202704196043439       6.514233448954539E-002 -0.302997401496543     
  0.862669249591700      -0.241287884403238        1.38625307116300     
 -0.526654589529805       -1.17445325166809       -2.09503780674281     
  -1.56589630243937       0.426844542872264       0.385821611312279     
  0.812425912128209      -0.484916001153280       -1.27428792394720     
   1.34366897875673      -0.671994445535807       0.287802064883066     
  8.117950886443581E-002  0.390701660394535      -0.431680824781597     
  -1.21182071889961      -0.860038626295581      -0.277245434982944     
  0.238940337931383       0.540955116165108      -0.398731670320069     
  8.527761464135326E-002  0.172819083083344      -0.920685657349908     
  6.827888357960755E-002 -0.310981157420145       2.750515233798839E-002
  0.231202969172270      -0.769873019515197       9.984512461278899E-002
  0.214674300322983       0.346491276043832       0.120826784235459     
 -0.674613559114428      -0.193328520864454      -0.360928024277259     
  9.297765795831883E-002  0.546020642870821       0.358692859532537     
 -6.930303769550127E-002 -0.324685646202412       0.301057242738211     
 -6.089676218491430E-002 -0.357703908288181      -0.197252878156876     
  0.246137343235820      -2.803958226681916E-002  0.590903995093941     
 -0.277803369537675       0.563800922449836       0.130817357625674     
  0.501046838189744       0.152447247534605      -0.151040428753468     
 -0.946941524637989       0.449779398056422       0.135714276258251     
  0.243668212468883       0.522365141861311      -0.266141034621876     
 -0.613146885590625       0.267368649720321       0.263390247715568     
  0.250008349596880        1.27642700385115       0.408303436760076     
  0.580241956108142        1.54490504181500      -0.166355010856644     
  0.157521127958612      -0.751590062009309       1.571997805214333E-002
  0.377084102804078      -0.623331109246061      -0.124844235059518     
  0.172259202573173       6.963529029027148E-002  0.262074647803175     
 -3.549349812452850E-002   1.07399794657345       0.591342478488704     
  0.631582426993525       -1.09349763646148      -0.194822748677004     
 -0.531017148713366      -0.709083421296756      -0.548335927040587     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.99920613139207        47.9630557672133        16.3810816230761     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.45994797435265        10.2995014414795       -7.73080672230950     
**************************************************
     Configuration num.    158
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.248898831553534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83220836312960      -8.351065737792113E-002  7.294948027570787E-002
  2.428577779238623E-012   7.78018428366911      -7.118552818478180E-002
 -3.910718804978065E-012  5.423154623004225E-012   7.80473422787294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30014687904041        3.54142578251440        7.01988555619353     
   5.23272134540769        3.37077455077580        3.21535729243845     
   1.02470697193617        7.48444097784495        6.94393615203345     
   5.08068836124866        7.24253214999855        2.99097493700704     
   4.89812865086388        7.33854006715076        6.86915978816150     
   1.06227856079971        7.55122467490523        3.08986254913615     
   5.28134258535564        3.43932591614217        7.12287820189517     
   1.34362486249920        3.59052118420896        3.01912530387529     
   7.04045744047015        1.55940732653703        5.04922816267438     
   3.11871161811225        1.50376565220931        1.17666518594828     
   3.09207653654062        1.56446106101247        5.02082176305677     
   7.07168260408018        1.53268953958433        1.30595622597699     
   7.08893944777536        5.39697973932834        5.04652746145954     
   3.12584931871585        5.43824322479292        1.15870715502486     
   3.06858323960645        5.45292370185035        4.99723263981467     
   7.04618477167304        5.37862973760219        1.18575343284881     
   7.52716693635729        1.81904423249049        7.13189965050406     
   3.47776078524505        1.53403281740657        3.11414524172358     
   2.82609214924989        1.35802812787748        7.03151071162017     
   6.71535487727949        1.34281014707680        3.19057169085253     
   1.16895575247026        1.62901461637948        4.66782010975305     
   5.08948505810050        1.28815639997735       0.890673683109263     
   5.10696487599600        1.69461487497735        5.44159943919995     
   1.18670588583064        1.55137711608501        1.46062695598134     
   2.84097406972249        5.75422517816398        6.94007302606428     
   6.88705070652881        5.63226196786073        3.13173415151363     
   7.29535901808865        5.23503380529159        6.99145947124143     
   3.46441499476300        5.12027177553234        3.04818940769278     
   5.03084017065009        5.17669883308940        5.28110537282531     
   1.19057903592164        5.22290923455731        1.25799569482319     
   1.13251817630909        5.62187779369474        4.70199409068253     
   5.08529443315051        5.49840970664229       0.834329120213581     
   2.86411702563484        3.48693237652646        5.07001340409473     
   6.75948477998318        3.35982758547502        1.40325582375505     
   3.21437148206054        7.39699751919292        4.75992999755121     
   7.11925877518759        7.35964037665814        1.03244070525925     
   6.88505658918045        7.34473710967440        5.18695170756036     
   2.94990474280906        7.33461825693452        1.28257282376097     
   3.13753194719665        3.47970662881674       0.930358530262230     
   7.34694146635856        3.48177499644012        4.96469146005769     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.188065273614     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.283950476345324       0.510048430397920      -0.259691269384136     
 -0.832134507952405       0.480719602794126       0.621064522396932     
 -0.106817559799036      -0.251986189468502       1.433759444539400E-002
 -0.487315679710669       0.329849919892808      -8.904475562210042E-002
  0.259171286234248      -6.674245820159921E-002  1.957112841848778E-002
  0.156103608627133      -0.878466165883560      -0.448860388538114     
 -0.272438263111876       0.109256216250627       2.316497923280287E-002
 -0.168818700552900      -0.354233706593863       0.548432638693194     
  0.586761828520134      -0.143965349208011        2.35795987535591     
  0.599589132770970       9.866952830957082E-002 -0.414428536916252     
  0.649600124559948      -2.239031235588609E-002   1.03752876759930     
 -0.207046704349202       -1.70932522456402       -2.26186382383743     
  -1.42499816425035      -5.016882387438673E-002  0.748514764375872     
  0.343514818310752      -0.379950199191189       -1.32997015833928     
  0.738147034230194      -0.562617330330210       0.302914092466242     
  7.934622388603359E-002  0.125626785837321      -0.626472053830343     
  -1.37237686949969       -1.03402851815344      -0.403186666698952     
  0.205501832025211       0.679791525390144      -0.275157981124367     
  0.213824923539848       0.153414066766924      -0.624954999114580     
 -0.154484428462469      -0.280933845806326      -0.147409187754680     
 -0.163286091177729      -0.802269315258856       6.639783406559620E-002
  3.747953154920292E-002  0.395831938030768       0.206084584524893     
 -0.426943277089923      -8.339144740956331E-002 -0.428409875414742     
 -0.308317259485588       0.702153786957962       0.383809619664452     
  6.855914258722595E-002 -0.345106256852346       0.137657317139545     
 -0.191802770778435      -0.459327394490321      -0.559213734338687     
  8.635140486154876E-003 -2.781014439788395E-002  0.564721674408264     
 -0.247408910548647       0.443631619420046       0.200146665251613     
  0.526557837217799       0.206502189927288      -0.112486100173961     
 -0.724980084605656       0.354581752010084       0.226504406476166     
  0.968990937273637       0.338730480786278      -0.164713658696958     
 -3.061087612984438E-003  0.220458569881217       0.289515961990736     
  0.333667735880099       0.585717079581302       0.383388281862646     
  0.503763527081489        2.47504045865306      -1.544085104119943E-002
  0.227624498094882      -0.349302641895632       2.414515764178517E-002
  0.312173172732455      -0.740300425749832      -6.201184365616128E-002
  1.397237693964542E-002  0.632007000815605       0.290241004644074     
  1.501831424396114E-002  0.400129461802677       0.432606750878505     
  0.551218568411247      -0.488708432858013      -4.807193293015431E-002
 -0.581728472474669      -0.204726929624176      -0.607430823096938     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.50606859772337        47.4621450375650        16.9756918522583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.91027521202287        7.35585297574656       -7.52684414563340     
**************************************************
     Configuration num.    159
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.248898831553534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83632008188840      -8.618102436727680E-002  7.584178311689324E-002
  2.428801628562177E-012   7.78299110951545      -6.563218831621878E-002
 -3.912973821573234E-012  5.414174795870446E-012   7.80267323648574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.29386179049505        3.54787172748003        7.01441024599037     
   5.22661265833438        3.36597584547521        3.22345699825895     
   1.03326874499474        7.48689233938352        6.95476080600144     
   5.09692261362676        7.24293851281245        3.00074781369992     
   4.88482830095470        7.33590695094651        6.86959338581246     
   1.06138475814166        7.54205046935613        3.08804956259298     
   5.29087127592423        3.44203883723644        7.13655926452545     
   1.34846700721744        3.59346145128677        3.01034068373866     
   7.04158573367269        1.56159525661308        5.04712528831036     
   3.11597364988673        1.49474007234212        1.17692742004300     
   3.10873615665544        1.55778590911753        5.03700003767742     
   7.07429816700349        1.52836810774046        1.30725532417106     
   7.07678361533254        5.39815788948235        5.04943658479832     
   3.12589508788766        5.43924820582959        1.15934833399535     
   3.07757505467541        5.44898935108982        5.00206288440508     
   7.03372428902500        5.38993249663071        1.19745732348528     
   7.52529474884448        1.81323522898312        7.14561237078362     
   3.51442369569799        1.51265008837309        3.10557957027516     
   2.81617551855150        1.36189649652836        7.00667576073233     
   6.75967589975176        1.32165657386237        3.19735502135019     
   1.19039169548219        1.62200233886152        4.66770636910163     
   5.10727383331116        1.28023816094145       0.881974217195011     
   5.09129933649027        1.66253146956351        5.45675613756399     
   1.19975068542175        1.53459775522861        1.46177143883731     
   2.81628127902974        5.74709684014692        6.95621213932178     
   6.89355915150013        5.63914714291854        3.14391221470285     
   7.32153253494720        5.22977270488069        7.00597873657916     
   3.46783702751514        5.13677945057491        3.05300230328125     
   5.02981070951109        5.15453390886592        5.28325499352400     
   1.16019860457495        5.24613959478600        1.25705198329711     
   1.11533191916096        5.64814670944174        4.68613547034794     
   5.04946216871457        5.50576952973557       0.835847551796743     
   2.85676304713230        3.51958917921510        5.06504072859631     
   6.75426695640133        3.35851673279997        1.39868174795874     
   3.21214782385295        7.37467013928179        4.76733485749802     
   7.12616863601022        7.35136118965512        1.02579228884868     
   6.90699415872041        7.32447035027130        5.20551920033013     
   2.94957415948617        7.35772617538264        1.31943895231456     
   3.15211693697129        3.44753225151725       0.918928554724732     
   7.33754600622729        3.45536631455771        4.96432736923274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.202187726933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.293561305865109       0.463919099211873      -0.245617765097092     
 -0.755409922083386       0.424653001662374       0.542647174461386     
 -0.230361312095889      -0.295733730136408      -7.225835488242083E-002
 -0.631529774400983       0.384386079616685      -0.106575520709741     
  0.343656692427412      -6.051913520820646E-002  4.733991902000022E-002
  0.193772174382207      -0.795430287793875      -0.348468498512863     
 -0.273005372984406      -9.862291948045615E-003 -5.751251703393093E-002
 -0.196513526262828      -0.347051265035117       0.600052775560199     
  0.717152395346619      -0.643181509760016        2.63651780523264     
  0.942768392926268       0.173889965934596      -0.533989830662590     
  0.329595625266581       0.124356934957061       0.438166778784438     
 -9.270600159167633E-002  -1.74144092823366       -2.23849009156976     
  -1.05351559087576      -0.431192959892012       0.989917903218307     
 -0.255900168643770      -0.257830691103190       -1.21480522050693     
  0.302873551739993      -0.363529010121310       0.352085389157126     
  6.890062377536452E-002 -0.116187140179278      -0.777030248525201     
  -1.32673076771348      -0.972896510525545      -0.510591579813815     
  0.111260570266977       0.791478520102383       7.742183816769423E-003
  0.276563615393162       9.647698202145349E-002 -0.164591401950009     
 -0.311758462798689      -0.210710489024871      -0.334895523323982     
 -0.405026885469345      -0.716414368101909       6.068866779099565E-002
 -0.138478277306002       0.394773960803868       0.223267207905912     
 -1.997777260994564E-002  6.235534696972839E-002 -0.457870127587674     
 -0.575160933753358       0.814490559201747       0.346821732871522     
  0.214393023253168      -0.345317775290340      -6.964486657296717E-002
 -0.299086381306382      -0.498614441994870      -0.673590103911447     
 -0.218797846254328      -3.783562229282261E-002  0.343008205211162     
 -0.203412143173742       0.299271044559504       0.177387405702072     
  0.532108544818843       0.275007209075478      -5.679519997781027E-002
 -0.275108529047502       0.219356712622541       0.314249776270020     
   1.23646281730759       7.987465440309154E-002 -1.858093035053818E-002
  0.562073516311287       0.196882506374583       0.251133335580817     
  0.330348982148473      -0.312056414849055       0.367064938804116     
  0.468228316142199        2.46008121707658       0.135498412713525     
  0.320805624035646       0.239301218355717       2.524000130559800E-002
  0.230636444268667      -0.534233297709550       1.172632504729776E-002
 -0.163542605220028       0.949463425779431       0.314956970426543     
  7.951144304285607E-002 -0.391829338648586       0.223795827593968     
  0.425186383356079       0.213427795345823       7.329352564028654E-002
 -0.554610801705710       0.423188525970781      -0.602800834565639     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.61294959665837        46.7861391673749        16.1254228766859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.02556479366471        3.65817603022370       -6.95389120514762     
**************************************************
     Configuration num.    160
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.248898831553534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84106726915140      -8.847614146673212E-002  7.825460820538535E-002
  2.427580349187825E-012   7.78634888849651      -6.025371678064444E-002
 -3.914377934341976E-012  5.410242750916742E-012   7.80061008880661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.28898383857021        3.55512765131783        7.00725386886321     
   5.22019517910535        3.36284558856639        3.23223101207580     
   1.04273065701624        7.48891041862359        6.96400073694805     
   5.11201898461860        7.24464632122085        3.01053982909520     
   4.87249455056183        7.33287936597674        6.86936653680424     
   1.06085276952471        7.53119658897066        3.08478972669363     
   5.29866100023411        3.44492733472153        7.14933279274813     
   1.35167530608622        3.59541331977527        3.00307677538920     
   7.04561196750889        1.56309004407934        5.05039981915403     
   3.11633328257917        1.48658923840956        1.17541128259216     
   3.12636902334691        1.55207954833451        5.05272183372885     
   7.07700947572949        1.51904341986146        1.30280466574305     
   7.06277920409519        5.39924233151156        5.05263639204868     
   3.12561180937213        5.44037157314350        1.15716941338297     
   3.08830157354689        5.44618354081418        5.00787535601299     
   7.02146669396151        5.40226638184771        1.20736020095936     
   7.50690195053115        1.79258393711541        7.15120680679062     
   3.55194492345448        1.50290879375441        3.09582397748205     
   2.80818837999009        1.36646154541996        6.97656166162283     
   6.79914152607268        1.30012878940037        3.19796353268595     
   1.20520299275182        1.60681983821082        4.66881965430752     
   5.12470917269528        1.27838728484350       0.876821291557758     
   5.07538891847382        1.63231831107796        5.46763234591849     
   1.20558982978600        1.53293723056534        1.46566101647402     
   2.79626531304238        5.73714746230024        6.97117574293652     
   6.89574515580656        5.63770373988094        3.14456347880906     
   7.34448707962661        5.22425643815921        7.02610730254067     
   3.47158697063131        5.15681915769574        3.05771962251860     
   5.03713348022815        5.13640736851913        5.28556199149812     
   1.12617287533669        5.27415047173924        1.26184085235347     
   1.11530324767013        5.68107372927716        4.67087777263460     
   5.02025754599067        5.51625354898562       0.838741262812552     
   2.85589025067025        3.55032622012505        5.06823079266220     
   6.75776389542475        3.39017370094617        1.39236228212932     
   3.21345774888746        7.35376088173663        4.77371939622571     
   7.13681612532392        7.33617198642807        1.01807111963062     
   6.92693037442195        7.31534197686913        5.22823890287420     
   2.95402697629993        7.37608345406337        1.35704743459758     
   3.17233979694613        3.41954562413678       0.908724947496028     
   7.31896680377296        3.43397612344584        4.95360599720094     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.235476822116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.193980870666032       0.322265015287815      -0.176313080570146     
 -0.629951523720723       0.381922032264771       0.411681515261659     
 -0.337999084623215      -0.357077829612039      -0.175492931903486     
 -0.758122887534160       0.437236402794611      -0.107675030905936     
  0.436361759904241      -3.952583385435068E-002  9.066108510188287E-002
  0.219542499597189      -0.683664154583135      -0.286496985561436     
 -0.264568434906611      -0.109074934024212      -0.116483406833651     
 -0.225089682128959      -0.318240453377833       0.634373918743695     
  0.684142578015242       -1.16700742020335        2.63466407762919     
   1.14489734735434       0.251275025352080      -0.567745370551960     
 -6.434156072348514E-002  0.170212637548529      -0.297709523720833     
 -0.181010553944877       -1.18186311596982       -2.06469097195068     
 -0.461724834804483      -0.609718424585002        1.08104117482386     
 -0.788220334787320      -0.167383644950946      -0.969214829295964     
  2.752054219947318E-002 -0.109860161764876       0.314045681991210     
  8.405833253256179E-002 -0.361524394557292      -0.929479931809592     
  -1.08126029279430      -0.728470648843409      -0.624175365373474     
 -3.290305811790691E-002  0.857506551631066       0.234436290740707     
  0.274832686619335       2.085472634887824E-002  0.450921785718846     
 -0.407502776449587      -0.114290543009628      -0.349859171075094     
 -0.503718308388785      -0.555827230147372       7.296377752003248E-002
 -0.292062853103864       0.353159856217224       0.191007683115837     
  0.433034176738670       0.213525137439836      -0.462203630846734     
 -0.631981541909543       0.844461916272099       0.251463653428626     
  0.322385813786474      -0.318901277184005      -0.230742904599202     
 -0.363822485680205      -0.466898844510049      -0.475790937243079     
 -0.400743536137795      -4.547593728636669E-002 -1.233636892837524E-002
 -0.162182248010231       0.138669640138345       0.150116589235654     
  0.478307688755636       0.334742498248605       1.940054898052070E-003
  0.224806095678158       8.184955290746476E-002  0.375259692492991     
   1.05853013820316      -0.239626324339441       0.167009985958469     
   1.03204876218587       0.188399222167771       0.174319014125521     
  0.274827138118127       -1.14140216128789       0.342407482891803     
  0.478205922061547        1.51505169979211       0.257072715911085     
  0.431906440631581       0.825070694391227       4.032996234160859E-002
  0.149384934585432      -3.869503643099560E-002  8.053135086688532E-002
 -0.308554559228268        1.03710494238499       0.295640232103966     
  0.117085630084094      -0.999845843963166       6.806287029033896E-003
  0.284056661997056       0.793960611665204       0.140614054832261     
 -0.455960709228181       0.994627438683523      -0.551135248853890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.17384709430225        44.3412766229059        15.2415995645174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.46276495068888      -0.232223926391132       -6.82245584883893     
**************************************************
     Configuration num.    161
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.248898831553534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86065996339671      -9.161418318645266E-002 -5.352667310023539E-002
  2.417506790089878E-012   7.76663619841485       9.221885591702537E-002
 -4.274883661380850E-012  5.424364650917351E-012   7.82736828617819     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07519573810331        3.13073717252311        7.10772228550800     
   5.00035128990419        3.32653537497381        3.34139842577051     
  0.944210209853594        7.04874624965158        6.80259103405429     
   4.90844593195797        7.15983388998388        2.92733301571464     
   4.93287567174352        7.26225478236595        7.09657106833875     
  0.846955987842986        7.08858229579871        2.96192162651163     
   5.14346724893948        3.13903973631658        7.02137255718819     
   1.03691879039925        3.11612396334258        3.22589771287044     
   6.92340570783383        1.24291548384050        4.96185770664051     
   2.95092586923092        1.35590491612221        1.09320041897785     
   2.94710149899178        1.29361412804860        4.98722366752485     
   6.98942370025219        1.21262559575265        1.14042849457426     
   6.89093772164192        5.08269595313634        5.05425084331009     
   2.96155211999190        5.13081025981583        1.15555937553331     
   2.95458601325831        5.12087688873962        5.05126655396510     
   6.99009360072606        5.09488421792230        1.21227113911100     
   6.97074896219402        1.54264936919121        6.96284180450112     
   3.17956946610258        1.66182359581627        3.03604628764062     
   2.79536830335915        1.13141734075605        6.93051558332699     
   6.76540824394926       0.977448268246719        3.04822170443797     
   1.05024726790043       0.976032608045340        4.64911544245641     
   4.94447115319832        1.14010884852429       0.987071471921230     
   4.93616553100754        1.61942298653689        5.10312978104728     
   1.05497721842407        1.53678203899163        1.12899876236774     
   2.76332599432389        5.35680159404563        6.98318716019714     
   6.74104569267188        5.46082038594365        3.07928551250471     
   7.20683806289252        4.92716925817492        7.05870500056034     
   3.20667401658091        4.89489097336019        3.06410083453574     
   5.00151971795945        4.88466559719284        5.30423991429954     
   1.01454621146046        4.97532011357473        1.59037942316267     
   1.05308074537725        5.52406904528147        4.89952119239363     
   4.94673961793100        5.33820802716040       0.913378078726192     
   2.62996433640204        3.23393489116423        5.25223898018278     
   6.84518346281187        3.16639737895872        1.47556965158224     
   3.19688663438305        7.07745772875958        4.80104293836860     
   7.25110572770362        7.00837287518066       0.773119242037975     
   6.65579946207663        7.05847270952936        5.35038927408089     
   2.80795709122440        7.11958704286532        1.42948358123475     
   3.11668454489007        3.26914805492793       0.646661751905835     
   7.17435745546433        3.12915031317953        4.82942558749194     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.069996835955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.331688327904504       0.847486447331286      -0.294846277202357     
  0.314211215544960      -0.505780497887022       -1.15090117492674     
  0.413471315676161       0.388840623331248       0.353875711103508     
 -0.657124133853765      -0.309712226902618       0.571179786774479     
 -0.279769354022060      -0.776853781766555      -0.517470676521226     
  0.870386679513878       4.241017626607359E-003  0.431888054427416     
 -0.408297526886544       0.622425714953913       0.728032707037139     
  0.416962934626752       0.418817902565322      -0.560301351834138     
 -0.355929360948880       -1.24808788828841       0.250287338096317     
   1.00015720640187      -0.747877020811764      -0.100054729610713     
  0.803725006765428      -0.608509990291777      -0.341042652298501     
 -0.728822221770795       0.386729789256589       -1.18142673329384     
   1.34759641337637       0.951621030704493       0.464853229680352     
  0.317054128663713       0.698071612239368      -0.736020450368924     
  0.741294780699555        1.23918068827232       8.310166740284256E-002
  -1.19966514017448      -0.267825286672951       -1.88965176014425     
  0.380009902945892      -0.582457198251636      -2.598208235267436E-002
 -0.152715421775049      -0.105757954826073      -0.147645311016318     
 -2.498082222232957E-004 -0.634211317016127       7.901883697808997E-002
  0.213832913890380      -0.116523562078039       8.182727224896066E-002
 -0.649213039086703       0.351441621260122       0.722328704091493     
  0.372282239610568      -7.921761591907710E-002 -4.517548083051731E-002
 -6.915308673956040E-002 -0.334819001000315       0.359603372411830     
 -0.593908417100260      -0.168065321429787       0.823451425898294     
 -0.121324301542019       0.409085557102065       0.471381043251194     
 -0.528141633358149      -0.115293962616966       0.985644190909992     
  9.999200108835074E-002 -0.658811099347264      -0.331460410121815     
  1.611120114943726E-002 -4.938328755691161E-002  0.605745868017448     
  -1.27202656913080      -6.174270638530233E-002 -0.102844449758584     
  0.716760458272180      -7.819336660261528E-002 -0.518032141620148     
 -0.782693590479929      -0.610652737241769      -0.473495003493850     
  0.373392951506395       3.007002293562707E-002  0.195584066000155     
  0.163049839020964      -0.579358454079534      -0.323439814693146     
 -0.548018437972431       4.461930894133169E-002  0.185315550438670     
  0.467247982986014       0.607269200541863       0.146047837853252     
 -0.656992489768982       0.722612795979516       0.749875873044289     
  1.936095611993497E-002 -5.485568067931183E-002 -0.261104665380764     
  0.114073496947599       0.170168841391587      -0.114970948794119     
  0.148590209585220      -0.399396452647295       0.779438098330288     
  2.592864514322871E-002   1.21009024883495       4.881378702314271E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.95187299272123        14.0391539089215        9.10107507095003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.77289190638938       -7.47229122372798        2.12722300184693     
**************************************************
     Configuration num.    162
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.248898831553534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86293301313655      -9.633408114161712E-002 -4.700136271714300E-002
  2.415761906705634E-012   7.76992973946870       9.578732537225974E-002
 -4.278808943679988E-012  5.433261372248920E-012   7.83533856398939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07649409750974        3.12655695393385        7.11753154938087     
   4.99257461530383        3.33434413413208        3.34816636001708     
  0.944978249526551        7.04554819310396        6.80406426486136     
   4.90352835951606        7.15439636654276        2.94117173954241     
   4.94110126042183        7.25284340866766        7.10452708033703     
  0.857605036189244        7.08355713261291        2.96533731000770     
   5.15236944166167        3.13482310133711        7.05226489243413     
   1.04012689675853        3.11417492090330        3.23218891975269     
   6.92419495888307        1.22323319997763        4.95999130322217     
   2.94918648371034        1.35605746701782        1.07785222823777     
   2.94488287144513        1.28748836423938        5.01257064014587     
   6.99266496371691        1.19962449323721        1.15537960798366     
   6.88840209275207        5.08291189259016        5.06436316582816     
   2.95626176331052        5.12713488952588        1.15708616866651     
   2.94942977483669        5.11942416599216        5.06123683857403     
   6.97852910172714        5.09170726080380        1.20981403016924     
   6.94227474439680        1.51559130271988        6.96091075335809     
   3.17433244116920        1.65785068773770        3.06026428524770     
   2.78244471771067        1.13203006228724        6.95488166047913     
   6.75799539709366       0.940912948150955        3.06198188271286     
   1.05317716522406       0.974139211641606        4.68501228552485     
   4.94080136958761        1.14085116087074       0.950240444332804     
   4.92051189795988        1.61922341525491        5.10582360547709     
   1.03790265360726        1.52736752294884        1.13673301651627     
   2.77348620238928        5.35597723752903        7.02320715321460     
   6.69562493176346        5.45848512161252        3.09149236391551     
   7.21442016030428        4.91980549337932        7.07901384268276     
   3.17034002590426        4.90358890518591        3.06947049460303     
   5.01358902948263        4.87621674650662        5.30359895047892     
   1.02102009591505        4.99080624928279        1.61296369459116     
   1.02101880879490        5.53350593201936        4.88660992682093     
   4.95094940509202        5.31069256503174       0.916566364839589     
   2.65414812718733        3.23763783607051        5.26096324603585     
   6.84282535835627        3.18029576901381        1.49996266364092     
   3.20462310251265        7.08560014076190        4.81276836687525     
   7.23862634790296        7.01838238479934       0.825940010089905     
   6.65899073719915        7.08397228277544        5.38521379859198     
   2.79276530906554        7.14109986410803        1.43081474382279     
   3.10857023476276        3.25789726624073       0.644690539398829     
   7.16406724669249        3.12062423957083        4.85816771391691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.114390284896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498751550855150       0.761217405935272      -0.370757206811726     
  0.268478566184695      -0.550652863609472       -1.09325205307690     
  0.293130904979888       0.389619167452371       0.525874764651481     
 -0.741447656727729      -0.211905930037232       0.456267811527070     
 -0.307046316165881      -0.741498515047814      -0.464024814863748     
  0.754569677996087       7.257091609890047E-002  0.496160028536820     
 -0.376655596345721       0.579815740492056       0.511428487173951     
  0.331253174502032       0.426415810295899      -0.476968103622624     
 -0.445611531687501      -0.705984711219774       0.531584448211798     
  0.842708469517377      -0.820929948655907       0.541943460339629     
  0.916638161259128      -0.430605717778066      -0.562976465927300     
  -1.04507117431156       0.627466481920986       -1.22909245872705     
   1.37219230745042       0.903023578823657       0.400691037213604     
  0.365324907086404       0.794586097581124      -0.590409927544411     
  0.671507767026099        1.39763637209766       0.157896399984598     
 -0.859709500635719      -7.331147428621221E-002  -1.30805725340776     
  0.593658360703848      -0.420196961376960       0.267410485368730     
 -0.163860526161679      -0.115417364139895      -0.507776004443060     
 -4.903302551702931E-003 -0.677610210706411      -0.170046183837574     
  0.278256614266936       1.643171785602455E-002 -0.199662442556420     
 -0.813180154050300       0.267748821377843       0.546871839165124     
  0.295984998532040      -7.206135713081981E-002  0.215201459932428     
  0.162369007032344      -0.352527379316408       0.414235579055885     
 -0.181645302311093      -8.291606105913421E-002  0.765561544761509     
 -0.229646155518604       0.444921914402123      -8.898100488800932E-002
 -0.290011685162306      -0.153202871510747       0.897877120922896     
  0.109355956224788      -0.555317610121091      -0.447074541121778     
  0.204281106148718      -0.113463842708193       0.714024340034751     
  -1.56323912614562       2.528061326014057E-002  2.218642680238297E-002
  0.273629122785623      -0.146431739657775      -0.639307727242424     
 -0.296936426665490      -0.694398530066206      -0.255987122310646     
  0.306476246268410       0.123146737230758       0.155987183032720     
 -8.277689324587093E-003 -0.716149317553836      -0.213653607925406     
 -0.495900383432428      -0.382172542509602       0.100531093095257     
  0.360313110084217       0.467791823415186       0.274648484590628     
 -0.535270807367116       0.463304204166970       0.355036552912701     
 -2.003804822839421E-002 -0.720246688556796      -0.320549634107545     
  0.251309877510943      -0.167880299572967      -0.127308679548889     
  0.140443875682454      -0.150062472174416       0.814550302459784     
  0.116521396802302        1.29383087702515      -0.113762639650250     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.26602313847254        10.3836963270035        1.82357018858437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.73952677255218       -8.73578517537576        1.10677659867278     
**************************************************
     Configuration num.    163
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257444105061320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78815597794144      -1.389913581360431E-002  7.342583880713811E-002
  2.718036952379073E-012   7.89166364709248       4.411701542658313E-002
 -4.170353882665600E-012  5.379149894379162E-012   7.76872937856304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03641076078455        3.32754255476885        7.03174310523034     
   4.88660126578220        3.05001624979856        3.13273919615064     
  0.781606475231964        7.24359837976777        6.92752276108288     
   4.78820184612839        7.02078859389706        3.00797947191030     
   4.68135964778259        7.07964578104964        6.84857424357882     
  0.939107311221963        7.20404469512015        3.15704971661394     
   4.82704692176591        3.23898591492523        7.01381740557080     
   1.09345383972916        3.27544462677801        3.11467758276993     
   6.78281709942319        1.28725324339870        4.95733971756126     
   2.84744083852874        1.22131000200540        1.08735695627662     
   2.89634587994362        1.23092774081558        5.05602346532705     
   6.79252368572187        1.19139750474391        1.15236837134423     
   6.83359651399972        5.16750116362976        4.99351011665832     
   2.86964923004590        5.11917682000515        1.18598452517335     
   2.86877387808678        5.10257526035277        4.97927704534695     
   6.86009734690095        5.14562918330742        1.14932245420664     
   7.01606101416229        1.53055760053194        6.97675330675342     
   3.08893301653483        1.23211842707413        3.05590929923382     
   2.32494354812572        1.21607737941981        6.95601450536716     
   6.41070666168674       0.970505577402240        3.06182265154926     
  0.888754614067227        1.25479172425273        4.73252893243427     
   4.77234559963922        1.01485231436875       0.706777973760901     
   4.85069450626523        1.37394452234940        5.30128005433438     
  0.919079371984869        1.48324199160465        1.53346146805083     
   2.56763943719806        5.30683296386939        6.93779194258697     
   6.68250564477856        5.62796846983013        3.13523273990474     
   6.93975091202492        4.87402872565328        6.96611921746323     
   3.11776196293525        4.99102144567673        3.16297379926938     
   4.77687194563946        4.94600446786687        5.07106521979850     
  0.971066860579100        5.02510985895629        1.42694717567472     
  0.957330644180830        5.30549508509540        4.80345690388731     
   4.89938145207141        5.35076402830815       0.939052289944966     
   2.75572003918222        3.19378995694043        5.18909688102501     
   6.59153771483947        3.21439587677898        1.47962107614596     
   2.99217472507611        7.10954743716567        5.00212728275760     
   6.95916737142179        7.13300015036654        1.12024840986697     
   6.64571733566080        7.12613361385806        5.37652873382914     
   2.60874807973898        7.10381405052891        1.14855761078881     
   3.08332069265651        3.19337944929200       0.994450778582080     
   6.94886645627249        3.28373321915221        4.76895502343649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.863451045629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.410847010549429      -0.523849947166584      -0.148022587728269     
 -0.390890498980342       0.357564905749401       0.225322429232449     
  0.354308882422436      -0.442514785745228      -0.134198581653693     
 -0.495945168093201       0.404336151131426      -6.617629702138567E-002
  9.624063304143644E-002 -0.100195461814461       0.414681224331792     
 -3.944848173629799E-002  0.227053293462809      -0.607687805603643     
  0.643164486972407      -6.834032971291547E-002 -4.379295997879844E-002
 -0.260226649181185      -0.490710425494581       0.302391251385610     
 -0.637393804052597      -0.213590245440005        1.80250079116302     
 -0.137206519929435      -0.600933912198476       0.260896068780421     
 -0.674655436935859      -0.192206638249822      -0.751149444682613     
 -0.554178414343759       0.700698599275469      -0.442847074373519     
  -1.19179384650530       0.448955613013096       0.915856322315927     
  0.890492651712518        1.20502213522900      -0.812317071572878     
 -7.164588488377627E-002   1.25426571663578        2.21434980143369     
 -0.882518531519258       0.633688727004421       0.741840982568945     
  0.181718447895543      -0.145612970089948      -6.173464047493027E-003
  0.568663248107511       0.161367644379240       8.900794582055284E-002
  0.835971197935075      -0.178822690053466       0.214468870973722     
  9.103420755981288E-002  0.121741313210479       0.218006089325660     
   1.22151970714699      -0.679460854266009      -0.286989011294707     
  0.295825190084417       2.735446906051029E-002  0.214637504354245     
 -0.778388037555496      -1.369891059935708E-002 -9.973012662030582E-002
 -0.162959494235862      -0.339190428043261      -0.467851302771993     
  0.382450480387468      -0.106097683872660       0.752304495016137     
  0.247961753560581      -0.679134871403251      -0.546516498848508     
 -7.277891123820293E-003  0.106105277648290       0.242349721678643     
  0.130595852035261      -0.110426762159428       -2.70829393945308     
   1.55235254905133       1.203015216653485E-002  0.610142048272778     
 -0.369355970352895      -0.290778686969022      -0.238148050017819     
 -0.323527080999656       0.239920302259374      -0.111611258596077     
 -0.721776580960308      -7.024727046178625E-002  1.603950713797998E-002
 -8.296351318617863E-002 -0.329508944169455       2.495499295397606E-002
  0.279683937912578      -0.259691687306966      -0.411469202162811     
  2.440678705335035E-002  0.313948121743795      -0.453977140990150     
  0.223941591989923       9.313218768322588E-002 -0.790522436294420     
  0.178052607379418       0.621735986977730      -0.211141184484937     
  0.199669470986535       0.601949413059585       0.431895411318135     
 -1.490854202070990E-002 -0.463118756059705       0.221417398267681     
 -0.192031072197935       -1.22462149747445      -0.569489023241975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.88101111192483       -7.40073615653261        13.1880833496705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.920541408034325       -2.34398998500383       -11.9558001326746     
**************************************************
     Configuration num.    164
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257444105061320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78077459048503      -8.985322938619960E-003  6.803559181120143E-002
  2.721412609468598E-012   7.89493269054319       4.089271135920571E-002
 -4.171670136095418E-012  5.373097645280223E-012   7.76258695005724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03048652825373        3.33522982831033        7.02910093418779     
   4.88934239330888        3.04371834877478        3.11785241170426     
  0.778096291983313        7.24548844758860        6.92068770873756     
   4.78574695971694        7.01356842331136        2.99379353402931     
   4.67033457173572        7.08826054182904        6.84217234475448     
  0.923857770366235        7.21216861766013        3.16258606183379     
   4.81348846696048        3.23611097049764        6.98930434720912     
   1.08469742893221        3.26826237625635        3.10171822103946     
   6.76789423571757        1.29006019069449        4.94515113516930     
   2.83440403644758        1.21985879014128        1.07501737289228     
   2.88436029234322        1.22744534014003        5.04093273687890     
   6.77545781946952        1.20484170740757        1.14191511242835     
   6.83619770301188        5.18719072809904        4.99479039824062     
   2.87157630348797        5.12861325071132        1.18730711896509     
   2.86389062847211        5.10579095877081        4.96868192077513     
   6.85585779224082        5.14145453649271        1.14538424843862     
   7.02047430846180        1.52745544614319        6.94923318842352     
   3.09071160721428        1.20170478510459        3.03130050147129     
   2.33223242985141        1.23993709236401        6.93968860982577     
   6.43975624778949       0.950080655907376        3.02850416417353     
  0.874013705029686        1.21440333583181        4.74904522612721     
   4.77012724189903        1.04948330362278       0.695385192736089     
   4.84906765304165        1.35566296496330        5.26963679455899     
  0.923383672835342        1.47393783625495        1.55832717543969     
   2.57900256591905        5.29381876551857        6.95382746073840     
   6.69458495103324        5.62363751741800        3.12429368804698     
   6.93138961537296        4.87426882369478        6.97443196257402     
   3.12361478863870        4.98390767917831        3.14670063658462     
   4.77613189476283        4.95100850332890        5.06741755406462     
  0.967187543103121        5.03252524609581        1.41427568535061     
  0.936298006524377        5.32249239113644        4.77120983028063     
   4.87627424559475        5.32876905927159       0.916787054780193     
   2.76846207978135        3.18996144484642        5.21644105142134     
   6.59272830020261        3.21763875436932        1.46278898142496     
   2.99375397339500        7.10063007361413        5.00034260083028     
   6.97984895844703        7.11664363542525        1.12683143180292     
   6.65459937949710        7.13602156572750        5.37231063211115     
   2.59621387784433        7.09719778885127        1.14598384549663     
   3.08478194507107        3.19995512524460       0.986308285328906     
   6.91805729117512        3.25873234659170        4.75963382938460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.877679583253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.312925365163640      -0.543629624060597      -0.114572631067410     
 -0.466474626572025       0.380828188089606       0.200907625269972     
  0.464588670035097      -0.376449740128891      -5.748727552913463E-002
 -0.452068411844784       0.397855003069615      -3.866121719010010E-002
  0.123197692888646      -0.146919320146748       0.412755653922137     
  5.000648799311067E-003  0.221891820555473      -0.815924265319686     
  0.580838997101040      -4.113212133536158E-003 -2.435222534817755E-002
 -0.240522367450545      -0.342981176791166       0.382410723675418     
 -0.504809075339617      -0.444948839480593        1.59396365858922     
  6.767207823813294E-002 -0.525523431013543       0.336562549366320     
 -0.559646316209921      -0.237778594447943      -0.753454487623341     
 -0.202362659801337       0.384377596103334      -0.667606698106704     
  -1.62679754230753      -0.248821153876848       0.782046599990944     
  0.701227901437660       0.943173579534144      -0.890857845571437     
 -0.131620057364612        1.13467504345716        2.17744233754341     
 -0.999533098421685       0.694160951551628       0.761924096221428     
  8.446176837501665E-002 -0.113378012974468       0.136021159510670     
  0.561327281799275       0.249661678739175       0.333244294579334     
  0.724324076136765      -0.388067718373470       0.292719844951213     
 -9.917970797521242E-002  0.187980278915663       0.760387984632325     
   1.44217128201306      -0.476188812459448      -0.352308275434177     
  0.232835644842237      -0.155270497420533       0.164047940314923     
 -0.940580061327318       1.435520231175414E-002 -8.771553331877412E-002
 -0.322693196534648      -0.367262847088452      -0.696353629500005     
  0.268842896940170       6.187343225059903E-003  0.244480736948747     
  3.876542200107985E-002 -0.674337276648089      -0.335545859227757     
  6.800200423104603E-003  0.201435675958743      -0.153979692746701     
  0.103520922649332      -0.134152770726706       -2.26350565633798     
   1.40791900046142       6.726936030275196E-002  0.550647309974703     
 -0.311671404539961      -0.431457830351592      -0.157567678747337     
  0.417873977267258       4.368549926182437E-002  0.110750022543334     
 -0.316921485525044       8.331841871365274E-002  0.118498647027988     
 -0.148985882752251      -0.269581281348306      -0.183307479469776     
  0.269184971370341      -0.413796594075501      -0.328093397406600     
 -2.720922941303102E-003  0.439902898688481      -0.447167640734122     
  1.287787000295593E-002  0.527119226190495      -0.892644685331157     
  3.057044291477085E-002  0.464579158708419      -0.196031212339944     
  0.262644643094882       0.884234673590844       0.371998355115873     
 -8.335664074275309E-002 -0.631258067390145       0.300685804552164     
 -8.295179371482363E-002 -0.402605330345692      -0.569774164401040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0481779459404       -6.56517463794322        16.0718520170181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.32649266963954       -2.72160471397845       -12.1741141166568     
**************************************************
     Configuration num.    165
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257444105061320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80569811633661       7.950743444051507E-002 -8.297580714370455E-002
  3.243027295523256E-012   7.93068868786556      -1.265531138066076E-002
 -1.526844046719777E-012  5.120604598451053E-012   7.81210484757487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00191610011861        3.11130263447687        6.88871605390380     
   4.88756499480044        3.15029999998365        2.93220848216915     
  0.899359633404174        7.07991280125549        6.88431993719058     
   4.73761791786843        7.21312651631581        2.92231841498068     
   4.76942634786444        7.20181686490145        6.89268299315478     
  0.660420303824049        7.06722587829905        2.77570476564911     
   4.85883748003356        3.14893868396056        6.90481985201132     
  0.910142667372656        3.17124195484133        3.06147124727143     
   6.79241225565147        1.20988669644179        4.88932530610836     
   2.88364187351145        1.18709003917510       0.996196572760746     
   2.88195529515670        1.20924959889784        4.92696853290531     
   6.77956257108616        1.25086061665557        1.03924123817221     
   6.76609574901314        5.13886935576153        4.91127005403544     
   2.83109511906414        5.12626815514447        1.03428640122772     
   2.83480723822606        5.14971254198063        4.84564310097346     
   6.72743421220684        5.18907361647424       0.946054675706216     
   6.99708312431421        1.26570870740484        6.84238429893340     
   3.00468742276251        1.72269107968567        2.91699759639104     
   2.69073926783879        1.00840349814598        6.83366623045372     
   6.39368937762272        1.14673466822345        2.89247601312650     
  0.941362640359796       0.992393940257454        4.65002601386812     
   4.85919982004131        1.18825439283145       0.835505499777495     
   4.81476480462435        1.24900782239239        5.03794455697470     
  0.912401318937325        1.36180922368088        1.31551155747368     
   2.55666068700845        5.33143966861252        6.95192979797241     
   6.34411271537597        5.30830473084286        2.91435631051339     
   7.17768062151259        5.09027914291322        6.85607454620092     
   3.17864527715061        4.82247801393524        2.88220909374141     
   4.80397457798742        5.07025967149305        5.18038683654325     
  0.872452220960103        5.07107054747439        1.42957965689477     
  0.804991103931329        5.24985980905069        4.42517060808361     
   4.73536395550728        5.23184185311136       0.638654329567444     
   2.80023096021266        3.18152434726413        5.27455512324314     
   6.66191485379899        3.23976807621515        1.21566286565100     
   2.98437614484024        7.13633300448317        4.67498193528659     
   6.87229357633994        7.18009938233291       0.841015457214620     
   6.58426736772655        7.16077603251320        5.01140888040045     
   2.73888027394020        7.11567211876915        1.22905004905223     
   2.93719296823495        3.15074235307142       0.588067100142683     
   6.83652389083030        3.13290736791634        4.80360313066601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.984630099316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.308535897315350      -0.116351718567095       0.361219397140927     
  0.398364175641503       0.310323763874783       0.392404078483337     
 -0.299676938634872       0.373322333157382      -0.319035623955802     
 -3.049427808991465E-002 -0.280221480609987       0.204781934890135     
  3.174703713569619E-002 -0.214447136091652      -0.553219072295771     
  0.654913887406046       0.490931654320093        1.09396817382132     
  5.100802912506516E-002  0.169536058817111      -0.390459374306377     
  0.114234765611758      -0.217798261395557      -0.203472173626194     
 -0.239224553638406      -0.703611484370182      -0.234906564840986     
 -0.614516421413923       0.891212158073586       0.718187009962688     
 -0.446795068275785      -6.763709625880933E-002  -1.40597548093212     
  0.374009430234751       0.298835217335628       -1.88193482785862     
  -1.01491179200797       0.671420864674913      -0.657006701089224     
 -0.180452790981129      -0.278970345788516      -0.482272487767488     
  0.353668420503953      -1.218681467655756E-002  0.619331931341377     
  1.214154551917174E-002 -0.260061185054016       0.865779896753547     
  0.251234346050062       0.375257714382622       0.112831317369254     
 -0.105528994406120       -1.06399674339098       0.453120455936958     
 -0.203546132752448      -0.774924120388565       0.689042101454148     
  0.505832262202859      -0.499938229427348        1.62044837633968     
 -0.303680892468998       0.226637695965672       0.170487260408406     
 -0.935073828385877      -0.445222507860062      -0.317492514051333     
  0.145307581797291       0.280658960736260       0.279872095774496     
  0.261398374654605      -0.442614664574490      -0.380433949257194     
 -0.397204043198921       0.323732992476246       -1.70885137365079     
 -3.982103871165017E-002  0.219810785939436       1.953118528203163E-002
 -8.895730559411209E-002 -0.239343415370145      -0.440158527081845     
 -0.374814442273080       0.470486844154790        1.32490182282584     
 -7.847538252129366E-002 -0.112035219269493       0.230190023807762     
  0.244089574721269      -0.373415576572789      -0.455704078658767     
   1.27934538075819      -0.185759207031920       0.844357591428887     
  0.872147967500673       0.161191380701428      -8.167169583990638E-002
 -0.212217937506785       6.091558952085360E-003 -0.511662059671304     
  6.757135897752553E-002 -0.183005383518907      -0.424486377339501     
 -4.638190604076266E-002 -5.987388925917887E-003 -0.109037764960860     
 -0.222704163475108       9.149767275415281E-002 -0.271616465912220     
  0.231694099143420      -0.483439194003403       4.513010955160825E-003
  1.157474634122314E-002  0.228103428524159       0.306347521288442     
 -4.060350567970872E-002  0.284223356919083       0.564199376877269     
  0.322757635148435        1.08518750155525      -4.778182434742433E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5496524538341       -28.0639358891577       -10.4013160504235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.80994888225355       -1.32294345532782        3.92140411632200     
**************************************************
     Configuration num.    166
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257444105061320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81036760922345       8.097664120624154E-002 -8.586936028794233E-002
  3.281847128069879E-012   7.92573069872960      -7.080859859512903E-003
 -1.368142231092433E-012  5.088708297998313E-012   7.81457105504017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00572509906403        3.09668168297810        6.87974788081477     
   4.89119572953306        3.16245161490582        2.93723484453830     
  0.892195170179402        7.06709537788791        6.88244183493813     
   4.73148751732668        7.22564414885865        2.93431931849178     
   4.78208936882640        7.19564216154750        6.89083422002110     
  0.659722133423881        7.04919556483102        2.78262664728974     
   4.86948124495100        3.15155876878386        6.92035297925325     
  0.905696317927939        3.16598131564803        3.06367752839475     
   6.80532908255201        1.20702303817018        4.87967859851926     
   2.86507547396659        1.19259666217722       0.996395187887698     
   2.87933567417447        1.22108893703872        4.93016311583573     
   6.79335731513302        1.25674281915059        1.04088522758799     
   6.76778092430737        5.14620833883800        4.90609241919075     
   2.82218920608790        5.12311509788594        1.03145545865603     
   2.82554023377386        5.13507922797238        4.85021251314239     
   6.72919679885998        5.17351659797816       0.945839790920333     
   7.01900988321361        1.23646782395992        6.83802984865622     
   3.01534582103026        1.73054642562100        2.92762115965366     
   2.70639744148738        1.00402536117047        6.84985954930618     
   6.40905789547445        1.13254096851104        2.88621348906035     
  0.960472579221139       0.987100218433028        4.68581695782779     
   4.85892210761922        1.15942134097602       0.839658549277595     
   4.81249714982740        1.23292584157003        5.02468986793704     
  0.925588061028310        1.37623092801942        1.30542934803415     
   2.54585070169110        5.32023262455673        6.94501781603446     
   6.33039035930956        5.29294894603006        2.91440513620103     
   7.17819723060430        5.06804310836859        6.83872275845279     
   3.16630797471976        4.80106645242424        2.86465551983294     
   4.80893337873853        5.06204584526846        5.14514718054805     
  0.853271716030457        5.00663907193727        1.39885610098616     
  0.822780452171255        5.22160815576459        4.42809513228369     
   4.75308217469871        5.21888813311650       0.620285059986643     
   2.80270601857272        3.16575902023274        5.28464226615606     
   6.70003485780189        3.20701755944533        1.20289821052226     
   3.00214917299525        7.13199233428241        4.69832767124353     
   6.89791918614576        7.17790721649343       0.837880460557994     
   6.60033712593089        7.13777341787099        4.99387099161483     
   2.75869757954731        7.12078819695907        1.21416291052674     
   2.92777367775377        3.13130316576016       0.629617846599841     
   6.85962070529876        3.12076837270719        4.79149151280965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.007713442890     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.387777751265846      -6.206450827396801E-002  0.471433100385990     
  0.474371076135016       0.189752257372554       0.333943476046175     
 -0.246720919459764       0.393805335244430      -0.325311165669633     
 -7.760261301800649E-003 -0.321679832089498       0.165700452477694     
 -9.937945297856816E-003 -0.161757918745272      -0.516932495331601     
  0.664253407138254       0.365667071962286       0.983919516336728     
 -1.597081428082104E-002  9.147207892248481E-002 -0.421807581685349     
  0.166201536241481      -0.265212991002399      -0.231256056785286     
 -0.389460268895112      -0.863065367814993      -9.810073874478628E-002
 -0.166579915457356       0.687523717973743       0.847603475042760     
 -0.229632885133206      -0.352479257842191       -1.22442433923660     
  0.208291714401624      -9.083783279694835E-002  -2.04950745061847     
 -0.901958832417936       0.356228753332508      -0.732867978986578     
 -5.294914298975131E-002 -0.320398459186550      -0.634282241554283     
  0.615537619616726       0.127511760687447       0.521580746338488     
  2.207916380974696E-002 -0.209394701772560       0.671746281080628     
  0.144269247882390       0.456615636128476       0.109136689031623     
 -0.205626721583624       -1.13354519513858       0.429297700683405     
 -0.197466148486185      -0.756498457466992       0.442499826583083     
  0.509297171558272      -0.422039040499227        1.67735038160137     
 -0.578958501953151       0.189765917335895       8.301513682669778E-003
 -0.807286698322776      -0.320407200229604      -0.335073245448545     
  0.410084396220690       0.331267125213819       0.276732561894848     
  5.920120210679348E-002 -0.556354235945213      -0.272406917357295     
 -0.298348364168673       0.232940726405414       -1.64337794975392     
  9.786023600608648E-002  0.271510665373069      -0.154245170295003     
 -0.112774657143563      -0.164764810356612      -0.176212747994585     
 -0.391639961965342       0.586322112165135        1.60025948027770     
 -0.175540092932990      -0.196930483206794       0.354591855739492     
  0.592389705419700       1.671087561600665E-002 -0.227810980486827     
  0.986735590188369      -5.955872919185801E-002  0.792549715218405     
  0.424230206919646       0.114172492063511      -3.046253296529363E-002
 -0.136174380157549       0.252380763416499      -0.505813696922101     
 -0.205765583713710       0.374176762635870      -0.338890701074458     
 -0.122785143527386      -0.136368344530731      -0.153453851165519     
 -0.205191845236709      -0.196959690474397      -0.235259645496203     
  0.251100360527329      -0.279398810939664       2.614562712450380E-002
 -0.142490181448629       5.280120340720362E-003  0.386518407888334     
  0.124505640086963       0.609970628771056       0.214347211454963     
  0.238474480649607        1.22085278428580      -1.402892090302241E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3840331933760       -26.3535421376920       -11.2550709303544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.19474353001540       -2.25131901271376        6.17447134337801     
**************************************************
     Configuration num.    167
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.257444105061320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86153687808517       6.851857191659898E-002 -0.105710003851519     
  3.233620580260371E-012   7.77727362150259       8.115937867778206E-002
 -1.334566272591355E-012  5.045622776527562E-012   7.83925730288607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.922702279496251        2.96006691610612        6.88595228901471     
   4.88036336254805        3.23485676154480        3.08984933851627     
  0.779780197379440        6.84508322096851        6.72845784906350     
   4.66413917450261        7.09884881755136        2.97254996029275     
   4.85043330159881        6.95367077318319        6.81759714388021     
  0.853638839941095        6.79552381036659        3.05417693960532     
   4.95042286884181        3.06558202595917        6.93627396259139     
   1.04666170323422        2.95296967991020        3.04198163852821     
   6.80471635012968        1.16823376518083        4.79737652019879     
   2.90073605549686       0.987501088219058        1.00696057526749     
   2.92290178120756        1.01684582797102        5.01608744634272     
   6.74375181200572       0.985907515402412       0.910153598173906     
   6.77259235522418        4.97030658411376        4.85059051387212     
   2.88503334040751        4.98750813978983        1.02603483869817     
   2.88194143128850        4.96310003678369        4.98383395907060     
   6.77252539340984        5.00017043907820       0.880843168548025     
   6.83086709470271        1.44259014537503        6.83530592622514     
   3.17879833479576        1.39063010461642        2.99211542227897     
   2.49674331704389       0.889155032327547        6.90986793631772     
   6.55966590851711       0.755783779017617        2.86485144074961     
  0.919463767945690       0.849216835550690        4.67489822248324     
   4.78075903228327       0.719387240317778       0.717037796767252     
   4.83884367368629        1.31978377848758        5.08070655227242     
  0.831797805078219        1.35660235935322        1.18692093168380     
   2.62499030921548        5.15728035331567        6.97963575341680     
   6.59676370063570        5.35035636045367        2.88319758070165     
   6.94664520183644        4.62396371725109        6.78798558420413     
   3.12280626240488        4.91165103389060        2.99773469398990     
   4.86994850094582        4.88053176323064        5.11334108700764     
  0.939891674933354        4.69827951973810        1.28423067728568     
  0.867309173306391        5.18685272161889        4.84535582556912     
   4.81487490990758        5.42166422988598       0.848531028775513     
   2.52072837308405        3.02027178399554        5.01681691973477     
   6.48307495464384        3.07436046458286        1.27123623792036     
   3.11066416003574        6.94266161236559        4.96129207063103     
   7.01668066237138        6.86636881431301       0.486748800013144     
   6.48781206447355        7.02171189873282        5.23518203006317     
   2.57785021709891        6.91291504593336        1.26431579481142     
   3.06335942380888        3.05566027680847       0.761703967711819     
   6.92448029960069        3.07078576402750        4.46304037995624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.789866666117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342133660707359      -0.111754107714082       0.755965059488675     
 -0.221885445823113      -0.617849728901366      -0.511341311484300     
  0.560519257357967       0.245266884161763       0.236539910081699     
  0.429075307912115       -1.00050249941760       0.141963221598472     
 -0.656781860089955      -0.287811685909423       0.216703102233153     
 -0.412893483568940       0.266564841127873      -0.668800802917364     
 -0.368633283461966      -8.226505665158702E-002  0.174141374415924     
 -0.150459579755850       2.003658360663482E-002 -0.465288586952691     
 -0.519259083606561      -0.917190938476975       0.224709689663989     
  -1.56374284836712        2.07438874984086      -0.208092466209645     
  -1.11434546321422        2.39473336880588       -1.34426451463627     
  0.576007452697463        1.46763331863655       0.290726810714128     
  0.286244755462739        1.07305084015526      -0.412221025256920     
 -0.356663399026835      -0.134316579806141       0.212960675949776     
 -0.212266016803767       0.196534791632465       0.265265412539465     
  0.384093333576298      -0.534466616681012        1.55221199947666     
  0.614432417465892      -4.432063323995529E-002 -0.732358547431675     
 -0.218360125276304      -0.627553965461213      -0.314910667510134     
  0.302624756461276      -4.970997919505338E-002  8.536515503228662E-002
  0.599601305851946       0.252718727151660       7.998638973508882E-003
  4.402746952235981E-002 -0.198088799532549       0.216889555060670     
  0.568712071361328       0.544526798327108       0.264596738678800     
 -0.191677272481514       0.411389122689841       0.309088787752149     
  0.233102472972035      -0.561574665067060       7.606949933578011E-002
  1.828459317280213E-003 -8.882973780978091E-002  -1.13043117338754     
  4.664891838007918E-002  0.219419380768544      -9.403209385466882E-002
  8.320409345954724E-003  8.567551987425281E-002  0.335175294844090     
 -0.345641352193894      -6.451698529364584E-002  0.357057011363771     
 -0.904670276254463      -0.604233064165625       0.171381094972155     
 -0.829015202986987       6.046513289788746E-002 -0.157239455360103     
  0.342244103063736      -0.167240460767744      -8.550391033094000E-002
  0.268688570521471      -0.683284121000025      -6.747289590380047E-002
  0.594685627984278      -6.615201520333645E-002  0.470566538468101     
 -0.114712560086584      -0.477885936139169      -0.382720016827890     
 -4.751634912245360E-002  -1.20223982044749      -0.534992674180778     
  4.815696295315996E-002  0.760178020058674       0.608492027608447     
   1.23220474579185      -0.823192709272359      -0.694414662550767     
 -0.125153372934584      -0.216551452675135       0.285676966344667     
  0.424117793827681      -0.704649679994086       0.255810854698450     
  0.448945472364458       0.195223352942539       0.289371648819789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.65713271463295        4.96966652951509       -1.20759816264819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35334220409419       -9.05375928498683       0.207312325430893     
**************************************************
     Configuration num.    168
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258892812357912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86267203877057       6.844126062292034E-002 -0.104416184133775     
  3.233158447134359E-012   7.77545172251393       8.220016814839771E-002
 -1.330528939713532E-012  5.044775441777748E-012   7.84445017177849     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.928225743435683        2.96852836104737        6.90027284895529     
   4.86822914436976        3.22975217454585        3.09449344826211     
  0.777210697830606        6.84119271086585        6.72179482216002     
   4.67310112828174        7.07610653711378        2.95965076678350     
   4.84079871229414        6.94053469281732        6.82389400486244     
  0.860602055879126        6.79884570156269        3.05970952820146     
   4.94259368335543        3.06170398307858        6.93657296084350     
   1.06155890402568        2.94567245023746        3.03705039098360     
   6.79220461972269        1.16265743420296        4.79218300301645     
   2.90705021018518       0.974152481666326       0.995535278530347     
   2.91730720350800        1.02540278141837        5.02242321004255     
   6.73974469186714       0.985163570817693       0.925440003691109     
   6.78234710384624        4.97083267772379        4.86380440051517     
   2.89114559891284        4.98076306005251        1.04166936278284     
   2.88090397896746        4.95037458410953        4.98715595958234     
   6.77000432469330        4.99771756945170       0.890309194637415     
   6.82097402483717        1.45753996994834        6.82308135135204     
   3.18478024003170        1.41140247925091        2.94935685872361     
   2.49018992941756       0.891443181046812        6.89055069104961     
   6.53768893586940       0.732105110807978        2.83808454535252     
  0.932245860496613       0.813893452345231        4.67705328632305     
   4.79408607120454       0.680062402774466       0.709813209631226     
   4.82948259531923        1.29853153093801        5.09286607584593     
  0.824605516834755        1.37112528625641        1.16714437367647     
   2.64331236193156        5.16217145499666        7.02124386790988     
   6.60567950781421        5.37195018569120        2.89859656341810     
   6.94681330360122        4.60460948610939        6.79206227250680     
   3.13218114435877        4.92063251827624        2.98803537748187     
   4.86371173356224        4.87242015738093        5.11775555017507     
  0.933686174459167        4.69853389639265        1.27679350529015     
  0.841036554070272        5.19016483588029        4.86306503026952     
   4.81366489314429        5.42825141981080       0.866651552474976     
   2.50581677236117        3.00417807475245        5.03358676943605     
   6.49329745363315        3.06312424440329        1.27695188467451     
   3.13442218941118        6.93121290224430        4.97417131424068     
   7.02596777434211        6.88263131217108       0.465252711715897     
   6.50491147732370        7.03700853923151        5.21945417019882     
   2.58383338417642        6.89107768719423        1.23980931942133     
   3.05960121714406        3.02351004268702       0.756382866222542     
   6.93651525984825        3.04279490246299        4.45394699966651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.653729320326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243357238568889      -0.196308454328915       0.821169929398739     
 -3.344233716306638E-002 -0.567465800812925      -0.512517373900641     
  0.679416082136997       0.288341997783168       0.303027409769242     
  0.230125827978906      -0.948369633278011       0.268697132302692     
 -0.447058314738327      -0.338532224494024      -1.354126157632688E-002
 -0.386003915091703       0.173581839650472      -0.724812890980534     
 -0.305178287374212      -8.428829873020466E-002  0.196585613940279     
 -0.221623671645432       2.845015013527635E-002 -0.512159407575972     
 -0.294359788918885      -0.973366385651729       0.238556201626242     
  -1.53584739177165        2.07831570588487      -0.342272444368570     
  -1.01068520024513        1.74455184626621       -1.64966219509953     
  0.681023830621792        1.59227703513092      -0.432653511162630     
 -0.124342692266969       0.789080951968006      -0.619881091807454     
 -0.447838823984856      -0.352461380279703       6.971019655130703E-002
 -0.353701456130963       0.377801932637906       0.352130379500809     
  0.463117073673473      -0.356265792995405        1.42266544104074     
  0.654276334783607      -9.157269407646342E-002 -0.486069934396883     
 -0.238436071476608      -0.785703460646675       0.126231073543434     
  0.340375848664854      -8.687621277856604E-002  0.440948446734138     
  0.781469567250071       0.370611935355652       0.456231269798575     
 -0.292318827600446      -5.090758925316795E-003  9.208298931354321E-002
  0.310499651132668       0.695812596389368       0.320638903383342     
 -5.301218517670828E-002  0.560101887782792       0.213372220284106     
  0.298313875107616      -0.684574406061684       0.167817303506911     
 -5.697527897029970E-002 -0.159645847566538       -1.83524738461652     
  2.876294293251814E-002  0.108922774060283      -0.194135604533350     
 -8.880533994607391E-002  0.173771993324409       0.482474837680368     
 -0.430672383929810      -0.193374046593715       0.830693341327531     
 -0.637557934668797      -0.655481580249060       0.164931369771797     
 -0.731912599334352       2.252019382502738E-002 -7.991688554219484E-002
  0.838488392269364      -0.200795164212291      -0.157901768309446     
  0.410000171197064      -0.784049277249043      -6.331473142926528E-002
  0.676624229253729       5.620296930443712E-002  0.331466537126034     
 -0.234681181218305      -0.335380762487071      -0.318577034550366     
 -0.170928037431311      -0.871070608004319      -0.599398411933931     
 -6.775741444099576E-002  0.337565726849601       0.754864162601067     
  0.940618144919921       -1.24519025947258      -0.429233583337868     
 -0.235580983617633       5.927083638120457E-002  0.403806686893602     
  0.439720632466053      -0.365233668686349       0.259067438939388     
  0.383301079712990       0.822220004393918       0.254772345927030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.74507460550660        2.07762685637262       0.808100160180333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.68102346252002       -10.0114138025577        2.32041920261369     
**************************************************
     Configuration num.    169
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258892812357912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86372060199333       6.789898857270538E-002 -0.100184079139309     
  3.235345324194976E-012   7.77362971998449       8.296701462489485E-002
 -1.321137592468814E-012  5.052464511037259E-012   7.84968260734922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.934757427977776        2.97658730804264        6.91507912101526     
   4.85606324638505        3.22277314539124        3.09937515595049     
  0.775638533542140        6.83747090785122        6.71556105107983     
   4.68284192302674        7.05100679415646        2.94932529584176     
   4.82940632450828        6.92710613030440        6.83116376954001     
  0.866172032895831        6.80195147867193        3.06367621815562     
   4.93346090863908        3.05711929444928        6.93909056711919     
   1.07553045019705        2.93906215327608        3.03224606427936     
   6.77907494670047        1.15392770323884        4.79093527705476     
   2.90971576114977       0.966071801810418       0.983717863409909     
   2.90958737836353        1.03740243073095        5.02654037752295     
   6.73745374542763       0.987653636366785       0.941124254513447     
   6.79218936700423        4.97323282261956        4.87819707278690     
   2.89596122858491        4.97387159359254        1.05833263799885     
   2.87894227675000        4.93882093510937        4.99138605394532     
   6.76832475753340        4.99355757417496       0.904320524725130     
   6.81799215176175        1.47232842437705        6.80745322651350     
   3.18457693534262        1.42026762342333        2.90635229533704     
   2.48725010574765       0.891479958811855        6.88043471376437     
   6.52718629539374       0.713833757425891        2.82186523337624     
  0.937494323263081       0.778329250611232        4.67879956802336     
   4.80813048011659       0.648848100299614       0.711159475405096     
   4.82340661152783        1.28571514428536        5.10896904844767     
  0.822510972916981        1.37372122479055        1.15254666098688     
   2.66325704820375        5.16617498317702        7.03486802453095     
   6.61361379925549        5.39288852742892        2.91195444120388     
   6.94551923620013        4.58760472509749        6.80368863648213     
   3.13379532118888        4.92728375996588        2.99100511524907     
   4.84447342994763        4.85404689940417        5.12611312036101     
  0.917924132883774        4.70110889976771        1.26604363164710     
  0.825054469019938        5.19009221075251        4.87686534905906     
   4.81479103347976        5.42179959933940       0.885030723920097     
   2.50324769159270        2.98968259384496        5.05541325292442     
   6.49604643799572        3.04210447499366        1.27981625209429     
   3.15607475007433        6.90416904192649        4.97912522999887     
   7.03470501892803        6.90591193503521       0.457143862085983     
   6.53391082926917        7.03233360664651        5.19816583368928     
   2.58578794508262        6.86948330268878        1.21928757203872     
   3.05960392848773        2.98512784549753       0.752109486508697     
   6.95249182281163        3.02644946142615        4.45073453575131     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.610060864830     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140090230879588      -0.248851247604280       0.853030291061117     
  0.146476131554981      -0.525005149711341      -0.486939151682570     
  0.776697836285021       0.314450193486621       0.393707379479584     
  5.335081197187951E-002 -0.862149941262665       0.367717306635650     
 -0.235929891685814      -0.369799270143444      -0.211778270327510     
 -0.357545210913944       9.047246651998002E-002 -0.775239688703592     
 -0.225238587305741      -7.515351818999622E-002  0.213867765555989     
 -0.293149808484814       3.226361645148831E-002 -0.531756024149969     
 -8.338779215421568E-002 -0.846822077571348       0.268069174269914     
  -1.52086631134822        1.89654522340673      -0.419315788301919     
 -0.843185840271182       0.868180205002543       -1.80124646929674     
  0.815904510605687        1.68302983655870       -1.00697540836603     
 -0.592833604768824       0.519602702277559      -0.723961113471803     
 -0.594816098486099      -0.552116977100460      -0.342468911641200     
 -0.498344809356033       0.451271741958830       0.414538461132269     
  0.530561272162661      -0.221424246894321        1.23178148285125     
  0.659573760244185      -0.155127432136064      -0.201403119799292     
 -0.212374337019731      -0.846587889799140       0.589467320235022     
  0.383020815785501      -0.136911003772061       0.611077835080229     
  0.829238256587318       0.433914784032237       0.742282158242865     
 -0.440871284959937       0.206011911297463       1.709132530913220E-002
  4.727053523906512E-002  0.762179688227327       0.300941258860625     
 -3.256829467771978E-003  0.578609288633856       7.479510844288871E-002
  0.330206095215092      -0.704803315442730       0.242723018833060     
 -8.094322632992441E-002 -0.267680849028363       -1.86210146570281     
  1.994019125558353E-002 -3.697770947818441E-002 -0.237452688721869     
 -0.183139760759974       0.300014771409732       0.507092744098707     
 -0.491762797087229      -0.330429522513942        1.00510496447598     
 -0.174568934045514      -0.673220433372489       0.129072157205924     
 -0.497901784204328      -4.215395532005363E-002 -8.001248747156707E-003
   1.23279590041885      -0.256496158896364      -0.221103040138541     
  0.451797937874712      -0.820744366972864      -8.174182034008419E-002
  0.670094702453256       0.156251414760503       0.154081364627652     
 -0.301369874737788      -0.172691533704726      -0.247978101455005     
 -0.289345606786536      -0.167132362955079      -0.621623935596114     
 -0.182450066216228      -6.662733505641143E-002  0.854345657241978     
  0.567994547194817       -1.41215978136895      -0.134372903337026     
 -0.269184820375593       0.347872055546010       0.478385732670378     
  0.408865879367123       6.937315143953504E-002  0.244406417852180     
  0.307493085901022        1.08105906705747       0.223914289850699     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.26640832962346       -1.51060447853825        1.82584545593977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.66061444385823       -9.49499249246221        3.75229575740421     
**************************************************
     Configuration num.    170
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258892812357912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86601199313524       6.751624284058329E-002 -9.423692298452878E-002
  3.234287335103503E-012   7.77181742688663       8.238065886017250E-002
 -1.319536059681787E-012  5.058338804643058E-012   7.85417095166714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.942330502291172        2.98425216577597        6.92997415152420     
   4.84559868502408        3.21418900106453        3.10302150444359     
  0.775025970987972        6.83487804566762        6.70857495388246     
   4.69401281416166        7.02403128928434        2.93889109502443     
   4.81821293815032        6.91275843524524        6.83776612952391     
  0.870460565025443        6.80477060992888        3.06444292741081     
   4.92426517995965        3.05120298685380        6.94195415924066     
   1.08906226942069        2.93182573978656        3.02548325570374     
   6.76685855749617        1.14279893015995        4.79175931448825     
   2.90845326712440       0.963153315142442       0.971101624764279     
   2.90030493936019        1.05040740014091        5.02682037799615     
   6.73843206310503       0.993484891599575       0.954778047894997     
   6.80253502444870        4.97768289301273        4.89020565240415     
   2.89945544776428        4.96468812973345        1.07325547286100     
   2.87557745549496        4.92763805411234        4.99613285344510     
   6.76936458533151        4.98841929315109       0.920764355596828     
   6.82713832362180        1.48518850685550        6.78862435004423     
   3.18037872821685        1.41672208890296        2.87026135389018     
   2.49056454917341       0.885629153098019        6.87920186978117     
   6.53056228395391       0.702032351756387        2.82053379320033     
  0.934671403788689       0.746588065220265        4.68106705759221     
   4.81900670943376       0.628317775288737       0.719091540063906     
   4.82049441662966        1.28249180369401        5.12612583271564     
  0.827591479426965        1.36420707537270        1.14097405742239     
   2.68354783851507        5.16660557940192        7.01843432558478     
   6.62690701291093        5.41193856612142        2.92402084159060     
   6.94161125137460        4.57489354505817        6.82192577583398     
   3.12775743894643        4.92986086630862        3.00801187294795     
   4.82345187134740        4.82620767560318        5.13711124043416     
  0.892185796593313        4.70482944337178        1.25163241277357     
  0.830604580602695        5.18570383296019        4.88422950301495     
   4.81985332665688        5.40348484727223       0.901515339872762     
   2.51367541227853        2.98250612330397        5.07758946904213     
   6.49218432352779        3.01618398448939        1.27885951392142     
   3.17394411339565        6.87440212242727        4.97251005085479     
   7.04190184081860        6.93035903039714       0.459864838552745     
   6.57423252182158        7.00552234142935        5.17396719303318     
   2.58356760333005        6.85079777127560        1.20553739018436     
   3.06486204158255        2.94662308033765       0.749030774626958     
   6.97219745281045        3.02960586337984        4.45237088642540     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.729498622830     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.189567451028445E-002 -0.294505659148999       0.811129030873971     
  0.313935470262417      -0.528786340927597      -0.426405296462012     
  0.815606965991806       0.338969138519866       0.497477874035485     
 -5.649124116165011E-002 -0.696023104409571       0.439254991474793     
 -5.087231572259304E-002 -0.355217973862657      -0.360717358531260     
 -0.331383682304489       4.949214935618839E-002 -0.795548859139776     
 -0.113918789680801      -9.397205759203495E-002  0.209371600310873     
 -0.380890660446995       2.318905919971551E-002 -0.487089617039708     
  9.964725983310707E-002 -0.588071823489502       0.284460914109293     
  -1.45088149571776        1.52917426309243      -0.441216564089267     
 -0.668955042937715       7.207688684622358E-002  -1.76627866030696     
  0.829977691240135        1.67759402288583       -1.32710276148477     
 -0.819351501155546       0.311313859458018      -0.666613600080617     
 -0.727647248272994      -0.607157903776579      -0.853864199378089     
 -0.572507385795199       0.528871196113775       0.475767677769233     
  0.504306562832825      -0.122377108907960        1.02788732134704     
  0.633924879009826      -0.215230660821156       8.154901218618082E-002
 -0.161972314127292      -0.811831567224589        1.04859521953666     
  0.396561893957319      -0.160466222952463       0.516605105681065     
  0.789950901940593       0.442210983156172       0.800166321210226     
 -0.418158137522519       0.421348087594806       7.472428749578446E-004
 -0.123673306372127       0.769352799197430       0.246505179848819     
 -1.547089975840288E-002  0.499621354753680      -6.382479403490506E-002
  0.299275634758046      -0.622066020787833       0.306109529198074     
 -6.804759801855582E-002 -0.387658256214743       -1.26234180793776     
 -5.086515201369005E-003 -0.198561716473530      -0.255436027474509     
 -0.235012304935551       0.431754806550563       0.373376354851294     
 -0.542676573676739      -0.430092541134933       0.769234732466792     
  0.352413861510313      -0.647768556806724       8.718941497555978E-002
 -0.130618178619236      -0.135727458020047       4.025023611858344E-002
   1.21248180867550      -0.324054004003710      -0.273344797659752     
  0.378019237661140      -0.815424851555239      -0.102153903123573     
  0.596931171712319       0.147719585362666      -1.604221576943157E-002
 -0.288267944116862       6.013460839784519E-002 -0.172180525192274     
 -0.349096271769189       0.520079773932790      -0.617375417917716     
 -0.245412349351273      -0.480710180181250       0.850241362562376     
  0.181718948368941       -1.21521234828687       0.137178509425926     
 -0.227084399048125       0.515438616644538       0.508033845747937     
  0.342056666126654       0.547314108808842       0.211471880304155     
  0.212560894819399       0.879502840422345       0.176330968071082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.00283186261824       -4.74809396145766       -1.01966670823524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.54912340936757       -7.11361073987557        4.68266398157291     
**************************************************
     Configuration num.    171
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258892812357912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86782385415805       6.650747982655601E-002 -8.774098035682824E-002
  3.231429029858026E-012   7.77012815305772       8.250297829742351E-002
 -1.321163688005659E-012  5.063846884202623E-012   7.85747529103757     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.950266595777895        2.99102233791604        6.94605878595241     
   4.83574731976897        3.20448067035933        3.10598589759214     
  0.776027684287037        6.83257473853880        6.70122578089068     
   4.70412659134687        6.99445877300500        2.92971771390758     
   4.80710589990419        6.89778563544723        6.84434120308420     
  0.873575318895747        6.80752679062796        3.06373969202448     
   4.91394995569034        3.04424996642955        6.94496364753699     
   1.10158852234000        2.92494931893488        3.01747919815459     
   6.75431866996083        1.12858825034447        4.79389841212935     
   2.90435956734602       0.964369277261296       0.958450303668372     
   2.89014462118292        1.06333981900611        5.02313738399430     
   6.74178017615153        1.00291140057988       0.963995901181793     
   6.81022256420317        4.98380779649587        4.90019715200633     
   2.90047427713066        4.95268063818174        1.08637961551494     
   2.86978840769786        4.91720366805468        5.00277462188156     
   6.77058616146222        4.98231508737918       0.940922539855862     
   6.84350305063166        1.49217255492167        6.76918037722527     
   3.16749343926402        1.40246731817654        2.84406054446191     
   2.50339236054332       0.875707791540707        6.88519962609497     
   6.54489580164725       0.694122233965609        2.83327387645882     
  0.924727490893033       0.723395379806744        4.68116610253635     
   4.82237852026591       0.618533837440254       0.731220329956431     
   4.82080667173134        1.28685237407876        5.14269913942807     
  0.838568023305699        1.34419588415129        1.13403781964755     
   2.70301142527978        5.16091629292888        6.98454873536256     
   6.64173481039197        5.42463429436507        2.93480053511202     
   6.93061245499377        4.56668461051036        6.84401684352272     
   3.11501465853160        4.92628005598391        3.03397018837727     
   4.80373404851762        4.78982435657238        5.14674656832421     
  0.866312161189420        4.70719794736854        1.23578919452637     
  0.853690702474874        5.17687455226304        4.88484594017172     
   4.82867158695617        5.37439429032750       0.916925883326528     
   2.53077913038240        2.97715997960522        5.09825199752480     
   6.48104004862317        2.98990292857017        1.27633171112322     
   3.18559814482080        6.84787645957633        4.95258008964998     
   7.04373333220214        6.94605964875940       0.478195702540470     
   6.61948385676885        6.96269064737317        5.15161043530584     
   2.57781800348918        6.83824785879590        1.19988529728165     
   3.08065827243765        2.91569898576424       0.750193691898710     
   6.99355161813901        3.04580571468433        4.45667414828130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.947345107921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.948337385304845E-002 -0.299044720699957       0.701657308162863     
  0.427074731936412      -0.551449918445689      -0.333608424858317     
  0.804690241671121       0.343214315262469       0.624131042617532     
 -0.108263136654324      -0.495813209864912       0.470797537916796     
  5.528653086669720E-002 -0.332377965581384      -0.432766063115195     
 -0.297914551814560       3.265355615695603E-002 -0.786564549082006     
  2.126460495211702E-002 -0.110771470921743       0.173229352972370     
 -0.471914966593332       2.652565035791988E-002 -0.385706455882125     
  0.381122264048998      -0.317312577957926       0.346811529698639     
  -1.31144777584158        1.05912878469017      -0.325591727289855     
 -0.512953523366263      -0.561590723898432       -1.64165341209054     
  0.732098595161127        1.45002086220503       -1.31546961034866     
 -0.752788207052467       4.938438980702685E-002 -0.511593734569263     
 -0.761697162687221      -0.530959847479670       -1.19917142514231     
 -0.562011015128042       0.531664708528742       0.437584210288998     
  0.424215074655912      -8.165355730670097E-002  0.791698143727984     
  0.568731376332436      -0.269973192629777       0.378282863981063     
 -8.923644993179319E-002 -0.713844274300261        1.41901048734330     
  0.356176265315684      -0.169369935486909       0.221071763486403     
  0.671510526990464       0.438012570854633       0.535655615849330     
 -0.271074635633646       0.581967586986020       6.308213734737857E-002
 -0.140155191675857       0.725924688243569       0.145258325639621     
 -0.136758695002487       0.377958609641439      -0.192749946748549     
  0.203927971224936      -0.435246551037916       0.331667034067324     
 -9.595812306636603E-002 -0.405804068787693      -0.372596945704788     
 -1.576987774022953E-002 -0.337791912651775      -0.257803357402204     
 -0.227221997070290       0.521970596077061       0.174767077027357     
 -0.530472700102148      -0.498831313239833       0.228976530912242     
  0.869362115308472      -0.563419234391675       4.847559376319031E-002
  0.245851251134420      -0.244344486127332       6.692033703288011E-002
  0.765537203583902      -0.368429413216805      -0.280661485535464     
  0.169295374298330      -0.756367087163130      -0.115001950570555     
  0.513208923688609       0.152367174140750      -0.146952265718891     
 -0.196716531731578       0.311340506092977      -9.370764175521801E-002
 -0.349255995231636        1.02070653732918      -0.538025286171744     
 -0.227283971105308      -0.741215414253899       0.717059675426717     
 -0.176047051897032      -0.666155483727949       0.306544267606343     
 -0.132614833901635       0.501610823631394       0.465088752419399     
  0.202507480391602       0.980458424346982       0.181450992024135     
  3.450187062383987E-002  0.395712361512736       0.115513971088003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4149305051239       -7.05848068087226       -2.60860374634404     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.30562467875838       -3.72894960166492        5.11616194428921     
**************************************************
     Configuration num.    172
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.258892812357912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86839912346125       6.494757476652002E-002 -8.012130177413307E-002
  3.227069099062785E-012   7.76844161124702       8.436477582391665E-002
 -1.316993183927126E-012  5.066419395010609E-012   7.86074795603439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.958187488453716        2.99745774934268        6.96569286754395     
   4.82655148489797        3.19306591378442        3.10925056036534     
  0.778496197641006        6.83022924405328        6.69651029453226     
   4.71317871735340        6.96246094159997        2.92482666786767     
   4.79611989021788        6.88116302109207        6.85370841589199     
  0.875554374794870        6.81062929957963        3.06126130154809     
   4.90268461207976        3.03693938688677        6.94898784848290     
   1.11240088612803        2.91785025747482        3.00982471202013     
   6.74213912352334        1.11313042148323        4.79892026664582     
   2.89720613244099       0.968735759186389       0.946680685847894     
   2.87903351320421        1.07440162077950        5.01770724065519     
   6.74577599677684        1.01556632893747       0.970707433057687     
   6.81585368214568        4.98992961441897        4.91032057508964     
   2.89846895917381        4.93825514346890        1.09826666201780     
   2.86204579635252        4.90851061516312        5.01351998259519     
   6.77154496779158        4.97604746062839       0.965831794680360     
   6.86615217178810        1.49531059141463        6.75402893884765     
   3.15077629002996        1.37810947034876        2.83841012600160     
   2.52084475117236       0.862618246617828        6.89709202587940     
   6.56986119721831       0.689290700651070        2.85956887982009     
  0.911757166623540       0.710924985331970        4.68117535840844     
   4.82022722127328       0.618805113949150       0.746906078639944     
   4.82098450213652        1.29851866371843        5.16114181374314     
  0.853384967445205        1.31621092547742        1.13308838172130     
   2.72130958304764        5.14949023489247        6.94657103876532     
   6.65468259827933        5.42890609192834        2.94692036173638     
   6.91593618414480        4.56670502708384        6.87072502311443     
   3.09614530294530        4.91788563736040        3.06272507644470     
   4.79570402197380        4.74547135079755        5.15535460196482     
  0.848063392395624        4.70429508255636        1.22354352088712     
  0.885898913545296        5.16198341237475        4.87919545756014     
   4.84200723757845        5.33525660791741       0.931895406605175     
   2.55395285950706        2.97481340278187        5.11520015231418     
   6.46684251819194        2.96852034616031        1.27391112581974     
   3.19246968785698        6.83581658848275        4.92408591067539     
   7.03677216953501        6.94735666835342       0.510492988272448     
   6.66165013395633        6.91247518696619        5.13812735012787     
   2.56827830063566        6.83424779709477        1.20302906354130     
   3.09856660623261        2.89933834921801       0.753644449507960     
   7.01395220967770        3.06552745987784        4.46373842693208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.171971564840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161153721797481      -0.245998105735273       0.579395243784250     
  0.479605849693556      -0.557463325816608      -0.304955765390777     
  0.758445191947700       0.306089637054426       0.842347366417353     
 -0.169365530322394      -0.312420326779046       0.374601759940540     
  6.163917295318436E-002 -0.311092718047212      -0.361500069681690     
 -0.231950625106413      -6.253519979376687E-003 -0.815589358541238     
  0.147770726222121      -8.174384030336281E-002  0.224015603362585     
 -0.513065766146155       5.243780577888579E-002 -0.275877738363014     
  0.886398175931615      -0.131905778437713       0.540553675482552     
  -1.06212738996455       0.682894466852974       5.841958532166964E-002
 -0.355169879963154       -1.07904055809421       -1.61357599631367     
  0.685332445492713        1.01241132861947       -1.19296600375790     
 -0.618887411770335      -0.547621090294356      -0.436504369025985     
 -0.728502569926260      -0.415003915007992       -1.34767520064571     
 -0.168203710977400       0.567988973485743       0.176825114998002     
  0.340841209727825      -1.083277166736133E-002  0.542051732959464     
  0.434448292913726      -0.405481923310064       0.546929773733834     
 -6.431736355242584E-002 -0.630173068463984        1.55684132246845     
  0.304938310045600      -0.144626359621008      -0.190082107414813     
  0.428302006837365       0.457741680267884       0.133824880177876     
 -0.189906271874961       0.753891192694264       0.143497000146134     
 -0.103796711726026       0.658665004627982       3.274492761254513E-002
 -0.203277094033852       0.200675912115618      -0.279316440184441     
  9.002312752749325E-002 -0.234110295158315       0.318767215518957     
 -0.146784452002208      -0.290084474693536       0.633578694435720     
  1.884744576824061E-002 -0.400876526096508      -0.126538107650094     
 -0.156601517888689       0.503152141763043      -0.120601133330731     
 -0.437008265071036      -0.507386547023824      -0.408118579820017     
   1.02460736195601      -0.358683884483353       1.303709514301746E-003
  0.551538471268626      -0.334227478523913       8.115291851122579E-002
  0.171311647293573      -0.289663125730716      -0.234510713830449     
 -0.165915057652743      -0.644632914907345      -0.130172915368692     
  0.314200171432281       0.264194190367937      -0.210859530981017     
 -8.488517751958950E-002  0.460224826715218      -9.134203135653383E-003
 -0.358223861677246        1.09847584675220      -0.353311019943677     
 -0.151671462163379      -0.733972227795014       0.521133861918449     
 -0.553005681540440       0.398162260967220       0.455363204946948     
 -1.371317635130542E-002  0.318296520691640       0.387361348518987     
  4.178786576283134E-002   1.23033844118534       0.172457633136249     
 -0.105127733433339      -0.291251993258400       9.053253126940942E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.88134175499950       0.179313663762903      -0.494542935868763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.42219082332824      -7.858406321719438E-002   5.18391062602808     
**************************************************
     Configuration num.    173
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.291504064755210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86781953320978       6.408547916746847E-002 -7.121837451392544E-002
  3.222319419094088E-012   7.76674263808394       8.552446880573283E-002
 -1.320239086238962E-012  5.066453083817119E-012   7.86346642999425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.964926339070142        3.00377506189915        6.98581463113082     
   4.81853944423992        3.17978873126463        3.11167746204046     
  0.782202222887281        6.82876074246398        6.69346861455649     
   4.72158028177105        6.93114572758809        2.92161623777827     
   4.78537839641713        6.86259735706713        6.86334089756331     
  0.876615363906458        6.81380182345219        3.05541978779265     
   4.89083227200151        3.03020302657132        6.95216092269474     
   1.12020579978480        2.91080605872098        3.00134639737193     
   6.73167721409632        1.09763750595493        4.80551156785553     
   2.88603769530159       0.973902031982321       0.936257216068395     
   2.86646653841549        1.08228072225825        5.00984307672599     
   6.74986101565408        1.03165914131598       0.976217816747173     
   6.81955158515450        4.99576981243736        4.91901863612156     
   2.89492061991744        4.92328330579299        1.10778734426816     
   2.85276827115813        4.90252821670787        5.02414678781004     
   6.77274283482902        4.97052278952754       0.993022148372198     
   6.89244830915632        1.49337457074137        6.74632686177805     
   3.13182548607307        1.34730793978589        2.85312899413473     
   2.54070623896421       0.844771186682131        6.90937836817928     
   6.60240354122435       0.690223583612963        2.88948080250835     
  0.898292417107050       0.709581521810316        4.68291892982929     
   4.81424191787400       0.627582972932638       0.765652680183872     
   4.81766246266908        1.31134032879209        5.17801454174126     
  0.870473924069745        1.28751855640890        1.13700578723647     
   2.73749491802851        5.13525929741150        6.91742535590651     
   6.66561217871900        5.42530868809294        2.95859315709190     
   6.90111619140239        4.57596875554541        6.89580934456476     
   3.07241352908124        4.90390169923150        3.08521656586329     
   4.80143581005005        4.69629857578331        5.16274910950765     
  0.842546082317281        4.69805976830206        1.21261213450344     
  0.921290244804832        5.14191068817600        4.86978323406756     
   4.84957868371005        5.29023491218391       0.946752834402582     
   2.57799532493446        2.97533359402819        5.12799625984567     
   6.45042306465494        2.96187694788486        1.26887754691542     
   3.19070350788356        6.83994816766447        4.88804394713604     
   7.02578509841339        6.93674944184733       0.551348109832479     
   6.69751785909287        6.86816903644774        5.13325509983998     
   2.55815425038426        6.83397293703866        1.21487376858497     
   3.11788414689307        2.90202945171577       0.760122561514288     
   7.03366487310519        3.08296506074053        4.47256991012214     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.226673550820     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.258668389878147      -0.234123473493102       0.412305891418620     
  0.474358920813859      -0.584943178588505      -0.243280592182344     
  0.669003202957519       0.289351173188688        1.00512522005829     
 -0.178921488687119      -6.232790014881006E-002  0.271458636600181     
  9.642119153638561E-002 -0.224721898639568      -0.282291010835961     
 -0.170744660991377       8.216068742411519E-003 -0.758632630660342     
  0.311234197801434      -9.995859705664356E-002  0.243531426678013     
 -0.550722427016062       6.177036774579554E-002 -0.137721783359665     
   1.09385363281301       0.184772830858429       0.575452466890001     
 -0.782392989081555       0.435888501700097       0.568781201958258     
 -0.133867388103310       -1.37142030963050       -1.44754167166778     
  0.551258776926141       0.481771151726618      -0.932240285034307     
 -0.434355657749589       -1.47531730286181      -0.324284276657260     
 -0.698986651134024      -0.139638648895471       -1.32623966734232     
  0.425114937396880       0.565726371967486      -0.245143000552914     
  0.293751300546290      -3.013844181489586E-002  0.286045964651215     
  0.335039616027087      -0.447036541022060       0.777499294882252     
 -5.768789244769437E-003 -0.444607278450018        1.41184837773409     
  0.222963989694570      -8.157607402963771E-002 -0.608557176600883     
  0.176395533006633       0.411408819638391      -0.401575436896739     
 -2.519163878545065E-002  0.733521617970161       0.185552111541983     
  1.529683232111308E-002  0.526239995552651      -7.726783179804904E-002
 -0.267369299788889       2.617727541448457E-002 -0.339299563206281     
 -0.114853735726686      -1.706592078697667E-002  0.263318447561735     
 -0.179452609403319      -0.122226555448150        1.39057547933768     
  1.990696610481431E-002 -0.414006235314798      -0.138212569608577     
 -3.525972368915451E-002  0.476621542262650      -0.250445073679809     
 -0.295573423641941      -0.544897064582711      -0.824418421105807     
  0.953592697257492      -2.747050737261264E-002 -0.127817586794168     
  0.675675830085545      -0.396966630714716       0.110977031225937     
 -0.546051567338286      -0.124113341393761      -0.178843720864439     
 -0.401242982342367      -0.473368476274704      -0.151917519485709     
  8.933370241320555E-002  0.269643113085420      -0.150767705791855     
  6.472179909718266E-002  0.537364453468266       6.624417376153530E-002
 -0.289713806196471       0.928233027614977      -0.114779855318556     
 -4.598261268236045E-002 -0.559461096013786       0.306580536795689     
 -0.842540004940189        1.39678410377796       0.633217369670801     
  0.118488138136474       0.115114568381317       0.252982185950401     
 -0.115201449058688        1.12807592963411       0.223037212024356     
 -0.215419799951199      -0.701788868585478       7.546742169313334E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4899228792127        2.10605080474480       -1.67919503043567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.24007934663016        2.61330828047743        5.17973733755308     
**************************************************
     Configuration num.    174
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.291504064755210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83415858823109      -8.261394780206419E-002 -9.598435193309438E-002
  2.902899886689503E-012   7.87837382705925      -8.813385894251295E-002
 -1.321013566224722E-012  5.128581371008824E-012   7.81823837421966     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.892605442842486        2.80605120519282        6.71916697205583     
   4.89379558459113        2.82175429140207        2.83395679589748     
  0.806633303571636        6.73301456478312        6.73921093759940     
   4.58724161239700        6.80086460400368        2.67263017826731     
   4.63460009493689        6.83031042275410        6.59765691573963     
  0.808015059117230        6.75145315461271        2.84583531743123     
   4.98078313344775        2.81888607704819        6.67423268125894     
  0.934480221525942        2.86839392054962        2.89031754643695     
   6.71263885511292       0.738983453973906        4.76503903463707     
   2.79862024282284       0.814166359632196       0.966958016260424     
   2.77626528025802       0.867823323588225        4.82674560075535     
   6.71917266183499       0.759293635815539       0.913834125078221     
   6.74484348651019        4.67633106628495        4.68582217832432     
   2.73736621518696        4.64325352610489       0.836856683947675     
   2.83928621170781        4.77044485167299        4.78112852472669     
   6.74920431748099        4.73707297730717       0.734992247269117     
   6.85140132214261       0.902344818860647        6.76593593504140     
   2.87146434227910        1.00077818291924        2.92849118057780     
   2.62320529458947       0.592727162046453        6.80253137469930     
   6.56890436595328       0.689452821644943        2.77616642190032     
  0.810605373480641       0.703705464453490        4.74892651647365     
   4.71035820299142       0.639659917765467       0.720676119741633     
   4.77205491822887        1.06139456612984        4.84331736344180     
  0.844612889458008        1.12167389001197        1.18255889632168     
   2.52637678707770        5.02723131080114        6.70160287867943     
   6.43447759014763        4.79300513948964        2.69454198556699     
   7.07978122233037        4.62923505047062        6.63659942835676     
   3.07677868438625        4.54275595709126        2.76181729943541     
   4.79507463191316        4.65960383842850        5.00107311809993     
  0.812937024117231        4.55200831083410        1.16403231101294     
  0.836224239553531        4.75427032758725        4.62304642216957     
   4.82246832752779        5.03249351735654       0.364795520501097     
   2.71929106012672        2.88442109832658        4.87442570265480     
   6.49084752646570        2.75412001919078       0.886041888515837     
   3.00725524269184        6.68745136705780        4.45060892121414     
   7.11713841923678        6.72417219931331       0.814973863145627     
   6.69864509814313        6.61242554098671        4.72200101612166     
   2.52537671993039        6.77725599056565        1.07654686200280     
   3.00228671455753        2.74989938880727       0.697759665779689     
   6.95267898880264        2.73238790529573        4.59194764054715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.265309588092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.215258750288946E-002 -0.274899934252989       0.162414826149831     
 -0.379700047397976      -0.327702590051226       2.894157639907610E-002
 -0.156557367315938       0.431156320047732      -0.148163579283847     
  0.759082577630186      -0.556272009640918      -0.283621340486096     
  0.128844932365832      -0.167153588388282      -0.336131679495332     
 -6.529892797485307E-002 -5.442085709397594E-002  0.211956528524065     
 -0.510947235966623      -0.163906018755051       0.379992168794449     
 -8.300993722408695E-002 -0.402818465525388       0.391853189544023     
  0.141701655583314       0.162590140160896      -0.175080762651482     
  -1.01827828289060       0.310514931725579      -0.566178317656944     
  0.459338249330887      -0.350199935154525       0.469328153833223     
  0.327697880284118       0.580926623852836       -1.35162097343059     
 -0.458115605115571       0.780805937597095      -0.155313114087745     
   1.21511779442634        2.23836347911944      -0.425064809022553     
 -0.238133098475346       0.311254728655202      -0.550050621288403     
 -0.718087132354800       0.110838273654216       0.921304974073491     
  1.844519327052294E-002 -0.166447769858671      -0.719224137017744     
  0.394878920425028       0.281482796825689       -1.12260348668476     
  5.007841934319214E-002  0.106579816637840       3.571520885832311E-002
 -0.420414534764636      -0.117041382556163        1.60643342171413     
  0.653293026506130      -0.140242406686101      -2.631357652791720E-002
  0.948227990885213      -0.373924229626895       0.159195822401848     
 -0.376822669314947      -0.299977603851749       0.324473187573995     
 -0.203957631422945      -1.110499249723370E-002 -0.442181510796998     
  0.190872134733368      -0.391490737705635       0.284363414215924     
 -6.025705609964969E-002  0.161992363044102       0.412391553509655     
 -7.711072437882299E-002 -0.238713035457850      -9.993844095437886E-002
  8.148987293527454E-002  8.828001193915466E-002  0.381741498836293     
 -9.202295498247258E-002 -0.163607209086525       2.639598228537813E-002
  0.651067626574589      -2.928886945921765E-002 -0.119801415939296     
  0.933709830649087       0.672051022778234      -0.666800310602355     
 -0.627927884411019      -0.411800805139626       0.753336455822161     
 -0.225786674526290       -1.83255992974748       0.687120811721974     
 -0.114891544454782       0.294574570903971      -2.162994192855030E-002
 -0.470636881325271        1.25682943481688       0.618793442588316     
 -0.510685146029304      -0.715893822612613      -0.567446052789085     
 -0.376032169778185       0.978204060034603       0.351891860580598     
  0.223054393585811       -1.18891690789181      -8.684193938561668E-002
  0.312807203108137       0.219350535620092      -0.480804400362514     
 -0.381988490708691      -0.613044885018945       0.138932455362602     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.09124226730951       -7.53878526082795        3.36622847582928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.60060651245855        4.54928142788447        2.63051419670974     
**************************************************
     Configuration num.    175
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.291504064755210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83139282955451      -8.862583045128293E-002 -0.105529773002521     
  2.902426963662375E-012   7.88283561125092      -9.283593242110394E-002
 -1.328359018481904E-012  5.130559470665774E-012   7.81395468214066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.896399373055510        2.78986650599478        6.71320711347203     
   4.87515732518690        2.82290486053647        2.82584450656926     
  0.812016270937107        6.71342446408236        6.72148070717856     
   4.57319883435918        6.80051731234987        2.65576301954939     
   4.62829932112065        6.84191013200191        6.58818220166295     
  0.815426250027853        6.73883955133315        2.83778972434755     
   4.97759718581889        2.81502860714051        6.67350920963918     
  0.946724455189014        2.85867637391075        2.87581332746267     
   6.69759610821222       0.719174123269721        4.74880500548445     
   2.79966402816991       0.797425652246676       0.951509045451580     
   2.77644206555246       0.864867582827443        4.83054830289809     
   6.70653437400395       0.754584228050320       0.908503733398221     
   6.75054991126218        4.66849445885561        4.67035186641634     
   2.73955466622177        4.64420434014829       0.826709930985230     
   2.83478404859747        4.76523701694525        4.76596736900617     
   6.74968647251568        4.73455012301136       0.716499686427721     
   6.82530838800274       0.891019600183134        6.70618723149153     
   2.86480208163919        1.02780867324701        2.91084688005678     
   2.61921153646650       0.578808506100018        6.84667294779895     
   6.53756671052781       0.702868358552284        2.77915337837195     
  0.820868089336197       0.726230913173146        4.73889027485875     
   4.70114402099474       0.574019590045078       0.679737670721358     
   4.75798994664411        1.04018445369211        4.83507096298599     
  0.846744688993294        1.12146034866936        1.16129140250312     
   2.50395302138044        5.02606054192628        6.72168069318170     
   6.43694618482801        4.80617569238781        2.67310000152022     
   7.05831692805082        4.62374439184473        6.63245676436435     
   3.08047837032291        4.54100693669257        2.78289634913117     
   4.78684760446895        4.67609852596527        5.02593158628475     
  0.812568054831305        4.57327342979347        1.15938529710982     
  0.872038273741926        4.76706007630798        4.63180315472616     
   4.83563473153217        5.04388960532611       0.381995287287055     
   2.73018495544727        2.86462198852399        4.86319211601265     
   6.47318074729019        2.77563447900377       0.892642348536596     
   2.99536601881379        6.70712740496081        4.43425824251561     
   7.13406497637695        6.72260506247721       0.796683653675104     
   6.68970674107491        6.59044590875595        4.71872542767981     
   2.50926562736853        6.78626303204765        1.04932394886001     
   2.99800468578423        2.72126697377877       0.694196615422076     
   6.99376883645815        2.74305730060311        4.58176315115084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.218829808993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.615050939009096E-002 -0.235554864913992       0.149067409516938     
 -0.276154344809811      -0.286762656439974       7.619817461187245E-002
 -0.278985049555139       0.557502322546926      -0.123447542615803     
  0.812743234352141      -0.598081364313813      -0.256121150927371     
  0.187561160689586      -0.429918932712495      -0.482534312702135     
 -0.109501234835996       8.160654507631204E-003  0.215960834950245     
 -0.505336637056108      -0.141008633960183       0.303940266683640     
 -0.109888387206667      -0.360678375283596       0.375948974375677     
  0.482679076576543       0.339354769422875      -0.328843680223353     
  -1.08103591324729       0.475803685364176      -7.919570612036314E-002
  0.420570246212749      -0.475527801576429       0.236477999388782     
  0.485641272037391       0.436285016610963       -1.53552162293466     
 -0.495967501895961       0.735743809947679      -0.137661180052681     
   1.25973330872564        1.92631762132607      -5.805582566939802E-002
  4.098285624598476E-002  0.354758749100075      -0.138102727862824     
 -0.724757513413113       0.304843868369057        1.22422887659669     
  5.416578307816697E-002 -9.527969172788953E-002  0.281843397967467     
  0.429956747111413       0.145948276882360      -0.634642807049718     
 -4.725873415232831E-002  0.120341431257922       -1.10985116745333     
 -0.346523438848506      -0.159024092237443       0.973317383823425     
  0.238857942113584      -0.264105893355998      -1.053126617797589E-002
   1.05116946312357      -4.874357488696175E-002  0.452357374263299     
 -0.146421245148872      -0.188430887808705       0.348776124526689     
 -0.372334769782450       7.344945484175817E-002 -0.383062731269300     
  0.382547644513987      -0.514756078066284      -0.238289603291365     
 -6.167364648576180E-002  0.120698720283487       0.646725785651013     
  7.514950306217072E-002 -0.330398658207038      -0.453304438413039     
  8.385551403118887E-003  0.153017459074898      -3.113994302059768E-002
  0.167249060587176      -0.257911674032140      -9.994910305295031E-002
  0.756697454304719      -0.153536740512333      -2.318563727090461E-002
  0.211150973166462       0.666673644924917      -0.684546130650952     
 -0.897398968780591      -0.375957252830859       0.634515401739639     
 -0.193641189818703       -1.32373677953820       0.791532290516466     
 -9.880819710002624E-002 -0.203811211755357      -0.126493224267674     
 -0.489806262431733       0.872829864476432       0.713724990797183     
 -0.588447680398688      -0.524715611166491      -0.554008576360316     
 -0.280854219424468        1.40873698327888       0.284267397112842     
  0.227892629338552       -1.50794181309711       0.115645642814942     
  0.401469200945578       0.793316983766038      -0.464960865307956     
 -0.615962545561676       -1.01598511267605       0.137198193981021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.31160733000802       -9.19996300500090        4.57537403132825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.29176859163617        6.66256835957001        5.70704964464851     
**************************************************
     Configuration num.    176
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.291504064755210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81588283221015      -0.124583837831353      -0.133887447978143     
  2.896475148328509E-012   7.90427742478197      -9.853855591156022E-002
 -1.324907020629231E-012  5.097189986739231E-012   7.78125196391446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.890573774868207        2.66692807074318        6.70873683713508     
   4.74006858709910        2.79762589331725        2.81171931782947     
  0.835604540417597        6.63555273100699        6.62366718947922     
   4.53282680614194        6.76291517268530        2.57836702844317     
   4.60578496413526        6.84249502689575        6.52034579129693     
  0.846564311542185        6.64012177971278        2.80391812658857     
   4.92911859237448        2.78396199318835        6.70281124233106     
   1.00152149693642        2.77348550228490        2.81908637006347     
   6.64502452597574       0.636096846936815        4.67398682165694     
   2.76537824723642       0.731869483950923       0.880265926340426     
   2.77753642136123       0.823165122567088        4.83401938367020     
   6.66695698285887       0.736905863517148       0.830871120197895     
   6.76696569127781        4.66330795074128        4.61421688787976     
   2.82547831434580        4.71433965091920       0.808696203543195     
   2.83429586272526        4.72258822178952        4.71531312160466     
   6.72252606206829        4.73276972327682       0.718508195514070     
   6.71419240629781       0.826197215840165        6.70908231175871     
   2.97484485724767        1.13197509428003        2.81602059702204     
   2.57029260670240       0.509533946662412        6.64082439750612     
   6.30884054500031       0.694170942833928        2.72918690919491     
  0.787187997922451       0.704081060194517        4.66455738134601     
   4.76199121495582       0.301854321489227       0.765787684002663     
   4.72480400275016       0.875491783594846        4.95503913302888     
  0.809491800326899        1.13073642220437       0.978062463878573     
   2.49934354452858        4.82131771396728        6.63325487381199     
   6.42123159400258        4.94371290260581        2.71775711531354     
   7.00355091154754        4.44997282935113        6.56677999127654     
   3.08153952285340        4.57443295886612        2.74085768968982     
   4.81968963426656        4.62417884297675        5.09332657993360     
  0.861873342895649        4.54818362382835        1.13923144308467     
  0.847645104947537        4.98399009734834        4.48106047234306     
   4.70603043125587        5.01240124616228       0.650174176931598     
   2.72337686342951        2.80578426307302        5.05625890191575     
   6.35958563010238        2.70812603838839       0.909696187836475     
   2.82661305997465        6.75011308094476        4.52481668172191     
   7.06188708614382        6.65548828286295       0.604123190364688     
   6.57479107845868        6.65457926017897        4.81508370498952     
   2.50049137492321        6.61109867082507       0.970556955073098     
   3.09203305486103        2.74639104150249       0.582350727093750     
   7.01268136922324        2.63773869009808        4.55814035703335     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.178250028723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.163546684138490       0.281780080070829       0.209662065328340     
  0.774004220889163      -0.101027536487386       3.911778762093096E-002
 -0.315598826955806       0.216947571524745      -0.138025869628142     
  0.665094547935018      -0.432305759696501       0.725935910468442     
  0.452125041324987       -1.00704543632010      -0.301277406128860     
 -0.432418831346469       0.628912640102247      -0.374020940237826     
 -0.313049136322213      -0.111130683408161      -0.314717395145688     
 -0.424474520127415      -3.942530772941411E-002  0.482326088668484     
  0.577060731309917        1.66349836535383       0.116240258375200     
  0.314237586183807       0.826118656872133      -0.591503291329278     
 -9.426906177330438E-002  0.207034469110377       -2.49176943736397     
  0.366931352189694      -0.549310083719583       0.193061388298382     
  -1.15589139287911      -0.121263755182983       0.533297486269127     
 -0.695922286129309      -0.809199886634978      -0.744987562309418     
  0.127331557086040       0.429106410475325       0.397013100350406     
 -0.479668522142853      -0.653397091711884       0.817320793184479     
  0.318934111104996       0.108637622255904       -1.33756082741170     
 -0.392107632878170      -0.635940424951452       0.131341478503411     
  1.781079701366976E-002 -7.034683647355897E-002   2.68402132750879     
  0.618618682024354      -0.417730956789206        1.11265834542845     
  0.316456435453891      -0.252396963015069      -0.396456992924490     
  -1.08490105679679       0.711658530648402      -0.330802430457983     
 -0.206235644202948       0.280472448998265       3.022681334227229E-004
  0.276479638497145      -9.236579163755988E-002  0.332892253673466     
  1.534256143784731E-002  0.470059634197128       0.614958753106018     
  4.214070558969660E-002 -0.190857815732090      -0.499405037342793     
  0.209131529199383       7.591941313846592E-002  0.418093431575223     
 -0.193392859308787      -7.388014042203030E-002  0.643501978469318     
 -0.606942246542501      -7.448281106256333E-002 -0.671135529626161     
 -0.415436426458388      -0.279597957291325      -6.845183541646120E-002
  0.787535401938593      -0.581315132209030       1.200389491768041E-002
   1.29784338773460       0.155236690190271      -0.707602749417052     
 -3.235966872305061E-002 -0.630747750957413      -0.561398621892724     
  0.310395553947290       0.335298978517686       0.186075100199158     
  0.430950232719526      -0.387278803437204      -0.414612574591622     
 -0.144304367139527       0.323960494130225       0.117830720655932     
 -3.750836857140236E-002 -0.936311332952059       0.128249075635183     
 -1.705807023031141E-002   1.60214874142932       6.781179254914713E-002
 -0.163901092665930      -0.595868119308913       0.269938097089823     
 -0.556552510217185       0.728908021799238      -0.283078317296601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.988201920195999       -16.9837094282462        24.6405017980457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2962702798030       0.295723181552698        5.64188736138254     
**************************************************
     Configuration num.    177
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.291504064755210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81446673385718      -0.129068234969306      -0.134859707903577     
  2.898127327724998E-012   7.90819793965511      -9.530110173350237E-002
 -1.317497344631983E-012  5.097519299463677E-012   7.77736336394973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.883127098653429        2.64977772252073        6.71124118930799     
   4.72473717987096        2.79091304775652        2.81352109698864     
  0.836690092451936        6.63019184690646        6.61506475347159     
   4.53400695848252        6.75298687875291        2.57422041308573     
   4.60701560671944        6.83072427895835        6.51004461056834     
  0.846514913493582        6.63014954352385        2.79959322950451     
   4.91758382579345        2.77688477746558        6.71015743086155     
   1.00560581317960        2.76072782822070        2.81956314875763     
   6.64767732732633       0.639080765778975        4.66910505883254     
   2.75937859731330       0.726534657556706       0.870226658209449     
   2.77767307735090       0.814903015299858        4.82244831971276     
   6.66547208106193       0.732993774736806       0.818525268288784     
   6.76372175324635        4.66883123460751        4.61378175354828     
   2.84215156007517        4.72557782368187       0.809006702462514     
   2.83820793706125        4.71812065755117        4.71613369748231     
   6.71412635995528        4.73273451630068       0.736511218483903     
   6.71375064392077       0.827657172215468        6.71648601479739     
   2.99444297647233        1.12020503864229        2.82521160919317     
   2.56127338819118       0.494763668039792        6.64713832037975     
   6.29468111712594       0.664865016868785        2.72040150303099     
  0.767148855647302       0.675715970651369        4.63998301766756     
   4.73006700898190       0.309526599410185       0.812887546362174     
   4.73220409909418       0.861675299106102        4.99245423891468     
  0.817288722643550        1.13222869081159       0.962312527932367     
   2.51287468074590        4.78729937630318        6.61933504228040     
   6.41987727423045        4.96558360176005        2.71839050659152     
   7.01085186260984        4.41292603881922        6.58330081519683     
   3.07645183089382        4.58235307442996        2.71688715224257     
   4.82018174863294        4.60905155153332        5.07715091928996     
  0.840121337187228        4.51917156509476        1.13443652106449     
  0.827317673391100        5.00926948687277        4.44665059861016     
   4.70447614704091        5.00658464550074       0.676853219911682     
   2.71385839973393        2.83140259147951        5.08797504237171     
   6.35144459979062        2.68775215495132       0.913570782844566     
   2.81221133988444        6.70834330617246        4.53594450981641     
   7.03473852833249        6.66415198808765       0.573866115987501     
   6.55889922143800        6.62173241810428        4.84387691566731     
   2.50540661150104        6.63889407884111       0.973493252062752     
   3.11579766067004        2.74295052027892       0.570294621759670     
   6.98064567292173        2.63890904215580        4.55101415861761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.053299871393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.140784289983934       0.390546965551447       0.236882942286354     
  0.909870582908596      -9.889088001150254E-002  2.317260646069087E-003
 -0.306001621692632       0.100475492877285      -0.141908099145754     
  0.641395091236474      -0.387086170416379       0.898284493574855     
  0.460908431680246      -0.845234915436650      -5.249383571032615E-002
 -0.446778904981039       0.782841176938411      -0.550398840624808     
 -0.204559748198363      -7.211404705223354E-002 -0.430890933752285     
 -0.454543976037658       4.138960313415796E-003  0.459615356793022     
  0.280452907857476        1.10572315261375       0.127207544496081     
  0.486739303269064        1.05181462117626      -0.368119165384833     
 -0.119636839505955       0.168930745091049       -1.96591107899174     
  0.127006817861482      -0.592000485773372       0.672053445229816     
  -1.26747312476911      -0.382124537469223       0.643073444897326     
  -1.40064869281296      -0.980835931366343       -1.03198011105009     
  4.307223797402284E-003  0.526128791514236       3.439552176630101E-002
 -0.319321878938250      -0.740359270033099       0.519353071488950     
  0.313200944399045       9.935270307855885E-002  -1.72577102047148     
 -0.579216265037476      -0.616333848934440      -1.794188602450782E-002
  3.747516562619248E-002 -1.049801046829820E-002   2.24233787744535     
  0.745490395499390      -0.352186032250938        1.29421457093337     
  0.724109058547700      -0.137124668973653      -0.333075764172808     
 -0.590296856802217       0.593037639293299      -0.861798505516025     
 -0.481036992072465       0.273230533426248      -0.147460256500554     
  1.806246082481068E-002 -0.113481394842734       0.443662915906286     
 -9.063394985302226E-002  0.767620087311802       0.891956158843729     
  2.821160574977919E-002 -0.234304163272171      -0.395880293440056     
  8.618827022134014E-002  0.213624963285176       0.142651012781412     
 -0.215197231976527      -0.167818176293857        1.15649796913951     
 -0.670606457407539      -7.743445424660039E-002 -0.557676847218079     
 -1.795502032765287E-002 -7.782022758462416E-002 -8.948595305646671E-002
   1.10304873548272      -0.902067610745535       0.322791197407676     
   1.49921790819686       0.240636490611743      -0.860063780027145     
 -2.423497866297095E-002  -1.51142284270397      -0.844437591320378     
  0.296958667684745       0.603623679000054       0.287621494050161     
  0.506886538339476       0.356168167701451      -0.405269126228344     
 -7.768453214576887E-002  3.703901535156424E-002  0.171256922161210     
 -1.248467964491678E-003 -0.115167848789571       0.102112315973864     
 -0.119383723645798        1.02106807464368       1.497165422473280E-002
 -0.356843458925133      -0.474829629229941       0.466617400403516     
 -0.379039102159656       0.549782014761553      -0.353121459656783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.22234102973660       -18.0670389964953        26.3994161175075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2106357086134       -2.71418187769718        3.97873231100297     
**************************************************
     Configuration num.    178
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.303518367765970E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81439135695809      -0.132313784682565      -0.135301144161218     
  2.898361935731877E-012   7.91174100764679      -9.206785124192569E-002
 -1.310347848958707E-012  5.100535211117186E-012   7.77497727198057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.874213213097262        2.63431857294680        6.71685755372952     
   4.71250871222173        2.78370499088320        2.81588586634793     
  0.837362823945888        6.62526957048249        6.60782928729373     
   4.53837490509971        6.74089969269937        2.57350742762485     
   4.61000367521330        6.81705890285182        6.50077016565485     
  0.845006834296963        6.62226198940304        2.79465890326716     
   4.90674270931913        2.77087522759926        6.71914400736826     
   1.00867365514310        2.74853489119306        2.82254827837196     
   6.65279077224955       0.646658353164090        4.66563840990681     
   2.75501188976929       0.723043833120948       0.861022002151746     
   2.77793179203980       0.806390480884058        4.80742418830112     
   6.66658311536401       0.728731197982966       0.807416149324380     
   6.75885309260996        4.67426378959733        4.61653202366952     
   2.85707799925938        4.73348429075530       0.807018977457433     
   2.84192651402001        4.71442626785159        4.71816356064699     
   6.70593034872221        4.73232653737745       0.755860977583160     
   6.71878682709377       0.833753925086570        6.69947892613123     
   3.00791673475283        1.10239004000705        2.83471364853071     
   2.55509825955590       0.478850640909885        6.68517157856460     
   6.29219369183832       0.629927744935897        2.72996921724958     
  0.757651989884691       0.645901147415281        4.61239279596320     
   4.69212888977089       0.324446155837103       0.847720471155475     
   4.73360065718715       0.853628431430258        5.02829851334146     
  0.827438675524818        1.12869322880399       0.952497748365494     
   2.52684202691348        4.76641207551905        6.62105375250412     
   6.42270281726723        4.98487704728614        2.71619499954490     
   7.01878438607816        4.38117047509284        6.60340511503653     
   3.06797285995387        4.58849040073172        2.71173206354243     
   4.80932945579926        4.59170226109465        5.05388288723453     
  0.815507030955693        4.49103370285252        1.12836447349130     
  0.825792695062940        5.02259215552573        4.41897130632930     
   4.72377054130582        5.00420790139565       0.689159923125982     
   2.70433587001802        2.83462817397245        5.10782482825683     
   6.34811891443979        2.67653838483298       0.923187775550762     
   2.80790926677436        6.67246252090991        4.54364346099910     
   7.00854613429923        6.67558933407345       0.546277189632775     
   6.54432604348563        6.58816289870652        4.87513638487611     
   2.50912471518213        6.68151845941973       0.977908337823056     
   3.13326732752590        2.73278039049189       0.569204114841451     
   6.94219934325712        2.64881410630773        4.54072441514604     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.049257155250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.698140507652249E-002  0.497196036440544       0.231763833316477     
  0.987148501896793      -0.100850133075745      -1.693058091166036E-002
 -0.308384190053199       1.552076482755118E-002 -0.126108447891319     
  0.600783584839583      -0.332640352395923       0.982357909670337     
  0.431549975712978      -0.707203416587333       0.146377964824561     
 -0.443850363659862       0.881799252165339      -0.699966438413087     
 -9.416702176572907E-002 -3.301927763812364E-002 -0.528946019774057     
 -0.476031075930602       6.704714570581691E-002  0.429773848139150     
  7.371185322993043E-003  0.645060593698403       0.235590119858339     
  0.564472921488065        1.29416701816165      -3.296594398893050E-003
 -0.200311247540201      -1.081128791667306E-002 -0.942091630690362     
 -0.157272724701948      -0.553832553971832       0.921765080726469     
  -1.13781410078547      -0.653854718794671       0.643025726000188     
  -1.73656586347556      -0.919519548345703       -1.02547473784517     
 -0.159037117975135       0.383737289622061      -0.122708030717644     
 -8.452868051410829E-002 -0.774153780354666       0.159054194824546     
  0.329964722434255       8.857804241689377E-002  -1.44500296836352     
 -0.680422986163175      -0.541011716209419      -7.762938433541186E-002
  8.255892932787662E-002  9.840451981511522E-002  0.962604216024512     
  0.796959301388036      -0.262368275734075       0.937049012003816     
  0.903319475276246      -1.419502537296879E-002 -0.223200629133955     
  0.101979377874189       0.506124248525318       -1.17154799480904     
 -0.558040579769007       0.234158775202943      -0.311038143601715     
 -0.307004206954092      -9.433373549258102E-002  0.536433397538164     
 -0.136157683182253       0.917618517649081       0.891400015801067     
  2.028165887329294E-002 -0.245137732337983      -0.154582659362694     
 -5.549232366334751E-002  0.334150498135468      -0.177747178266154     
 -0.197031838388942      -0.235811210921216        1.24049256574194     
 -0.483649375003205      -8.524260934841604E-002 -0.415817328113792     
  0.437097323278595       0.104951936383346      -6.861129571612946E-002
  0.933936556919823       -1.16544427297258       0.629095204042439     
   1.13384560386058       0.257993258454394      -0.896821324191477     
 -3.706251580545854E-002  -1.84848224414755       -1.00262820123601     
  0.269192895265270       0.706423423836115       0.352892547442821     
  0.557705456352796       0.970885233092222      -0.361142783834190     
 -8.248208867961475E-003 -0.248037579947898       0.207365383773158     
  5.563246515637148E-002  0.689540899147654       4.458172352644138E-002
 -0.178034842749063       9.467540064245802E-002  2.624669562270973E-002
 -0.494589340463753      -0.224816380535291       0.606630877208434     
 -0.185828974317125       0.258741725955172      -0.409226143974073     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.71808556435305       -18.6939684393508        23.9761097357400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1306166956859       -3.64681861116981        4.38055068466370     
**************************************************
     Configuration num.    179
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.303518367765970E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82677852588429      -0.103213859937908      -0.141712023070413     
  2.880654178844912E-012   7.89809791609677      -6.181586196431802E-002
 -1.211937564695015E-012  5.144670490831498E-012   7.77940514553085     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.823771374774484        2.57105668314862        6.81027770132045     
   4.68997077405798        2.68534263832210        2.82841615782117     
  0.820703241202918        6.53012849837719        6.56939059501207     
   4.62473819456201        6.61644305750474        2.66590822103190     
   4.68318043525473        6.62139379360651        6.48927791083737     
  0.796170605425891        6.58349067947582        2.71938847125008     
   4.82333677487246        2.71248667258626        6.74331237411672     
  0.959980152091372        2.65677988433144        2.89255992875301     
   6.68756738892894       0.761059257089297        4.66337282549277     
   2.75578418862486       0.804397878160730       0.859758719532897     
   2.76252263732929       0.694287704696153        4.71050656684728     
   6.65638724829135       0.698326043679985       0.790939559961221     
   6.68460194963296        4.68019204488066        4.70359242548374     
   2.79793947318057        4.71544899178185       0.802588460688478     
   2.83135102579207        4.67583954583037        4.77632826974911     
   6.69731100830157        4.67938514328330       0.863203815574137     
   6.90234979869360        1.06509598621063        6.66879212254697     
   2.93005436789057       0.878847391121651        2.75010672544949     
   2.47857260488955       0.469588047861048        6.58550296426454     
   6.56835714409303       0.293246788362298        2.68235613732848     
  0.780362610205901       0.524200069877386        4.42550505299759     
   4.74320505953114       0.567549131246574       0.499425880833671     
   4.76664997040218       0.903312155980999        5.05248317795585     
  0.788451320193483        1.00898747924600        1.12843605115671     
   2.67328464026213        4.96741356349208        6.62393098300192     
   6.50657676852123        5.09020028975775        2.79984406584894     
   6.91992931044925        4.33526223943999        6.62525674215979     
   2.95019801797465        4.47757937612080        2.74777580498406     
   4.79008906272564        4.42862870522421        4.83195183331335     
  0.896307117695895        4.43767205707270        1.07160917907762     
  0.821093168954901        4.66439632319838        4.65192997586186     
   4.70157956648179        5.06607697480039       0.481274718044782     
   2.54212898802381        2.73832931545683        4.85542611583359     
   6.43269218198373        2.74928848450023        1.18468927746318     
   3.08089046762647        6.62851761216231        4.49211539276073     
   6.93721717747359        6.64410356284273       0.432777077457098     
   6.60578221173183        6.73009814752447        5.01515642637140     
   2.50334102934544        6.62799609926191        1.04019768193519     
   3.03307888170001        2.79118684127063       0.762315985751900     
   6.71907841890448        2.69437831718126        4.20593055837690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.788555266430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.14424598469594        1.34411024001688      -0.174563115713883     
 -6.612411645215825E-002  3.908303810187000E-002  0.303802448793440     
 -0.382898355915951       0.503567521454778       0.346151115817740     
  0.127851624993819       0.242586602559051      -0.497458438841022     
  0.168501689050510       0.754014660799326       0.125779625922753     
 -0.249394025812362       0.263235753220238       0.256756397356149     
  8.648263999828720E-002  3.779279467952557E-002  1.528235447132725E-002
 -0.469952903158572       0.558583009808289       0.122514645207032     
  0.123865268042714      -0.726296966869450      -0.113591703756196     
  0.104973654831066       -1.34450973674831       -1.36821090036391     
  0.261032143238057       0.688459384549505      -3.325893187976699E-002
  0.690107314271799      -2.459720191484971E-002  0.480965718113870     
  0.590976546450735      -0.353771533815436      -0.621928857423654     
 -0.194474354556519       0.234859501776315       7.557398938705567E-002
 -0.650705193645824      -0.332749330259800       -1.69632508651619     
  1.148279968119891E-002  0.181924484775259       -1.17199719286239     
 -0.743715249192615      -0.351354591383613      -0.839114161247421     
  0.628166250937140       4.427210218117335E-002  0.719184925513528     
  6.248852361420389E-002  0.445342221763808        1.53383784585413     
 -0.798487394426134       0.365040115112101       0.660146386970397     
  0.551896492285054       0.441961071662347       0.466861986645064     
 -0.757905105336968      -8.106688285642494E-002  0.328552718136755     
 -0.639751943211177       0.105822859964734      -0.658180239052435     
  0.297574958655053       5.051692756398656E-002 -0.372568058966153     
 -2.326019148778930E-002 -0.393089564107718        1.18522854826368     
  0.103571240445594      -0.340683810469585      -0.738435756728266     
 -0.153092254270841      -0.105500286754562       0.561146213919482     
  0.323245214193040       0.200496879501833       0.478915594351312     
 -0.850667498126068       0.339910124061326       0.248648168301794     
  -1.42905754048723       5.686211293666570E-003 -2.748596111340979E-002
  0.288114400230027       0.930441354127926      -0.140471518568977     
   1.11879471648517      -0.852521516884020        1.00713760912344     
  0.212058537416489       -1.21852722324575       0.516685023803148     
  6.472475673811354E-002 -0.630204122114421      -0.555477326402293     
 -0.392497990506228       0.198233348689683       6.627748117574983E-002
  3.984297316863272E-002 -8.950332690363592E-002  9.695379702548174E-002
 -5.225884233765794E-002  -1.22997714927337       4.467260943520354E-002
  0.228646727361771        1.25540274338703      -0.337132074283300     
  0.217316315371675       -1.18675819507858      -0.691207885158924     
  0.406610867106036       2.165507561136766E-002  0.391906657067488     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.90822232419461       -22.7448335474297        2.43959214121474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3559699230968        2.94033727804667        3.32139134253146     
**************************************************
     Configuration num.    180
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.303518367765970E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88521030374159       5.725138697781180E-002 -2.097139064691714E-002
  2.746618984241038E-012   7.75797477275477       0.137220450629019     
 -1.173696065814172E-012  5.189349648573519E-012   7.88329353534451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.916342480067852        2.81211234764091        7.00743779746726     
   4.82723731010811        2.60826818727591        3.00111850442875     
  0.741538829373832        6.62360107068593        6.86976791653662     
   4.75336197630328        6.47177782351975        2.93828079377236     
   4.71500614611486        6.36369269486694        7.00836387020963     
  0.628648290587066        6.58843356455600        2.87240289420736     
   4.65902125780163        2.58370400663053        6.87380363566891     
  0.738523820255380        2.63120582270383        2.92979704716728     
   6.68956198169641       0.583873165418803        4.89714501849543     
   2.77744733544117       0.579896022965635       0.938958590974903     
   2.77085074885057       0.646058597107009        4.84961841301755     
   6.71508377008662       0.669109184554111       0.786204465673515     
   6.67468598472165        4.50859643882004        4.91340038582183     
   2.77142374483666        4.43090240501938        1.07926636917658     
   2.70626603811249        4.58999855272186        4.95259076645147     
   6.65119162523027        4.48228950534078       0.985985648140382     
   7.19027256727763       0.840056304617638        6.77749798824274     
   2.91934270685006       0.899383437680367        2.90872391271214     
   2.68887042951798       0.317189654968801        6.83923447561857     
   6.46627127918518       0.471108956559928        2.83055274188168     
  0.762027833574398       0.383631147037190        4.61841366643203     
   4.77620276228851       0.423044331278116       0.726940217799757     
   4.78890704570466       0.823854443875311        5.31982088546753     
  0.788244078367882       0.780022530514510        1.04039241115319     
   2.68587095661649        4.74197578537341        6.93542367407991     
   6.55962032542682        4.75737289246927        2.96687931348339     
   6.64268784302775        4.26545449297778        6.87559973822368     
   2.65854910223483        4.16935007858440        2.99761495196013     
   4.73250269784324        4.24309280954380        4.89927644074907     
  0.825246535795686        4.47989376090491       0.924259524228976     
  0.774279551769191        4.74928498225334        4.88343824227135     
   4.70705556295799        4.62705333836583        1.07643536767340     
   2.49514446319335        2.60972006680511        5.20052894627371     
   6.52381148865009        2.58780556210697        1.23280539352192     
   3.14038744905620        6.41781551056315        4.78972040257845     
   6.76459619083455        6.39774274043716       0.702609251319734     
   6.45174377815230        6.48558555382108        5.04604259760739     
   2.59229431982489        6.37312125136093        1.40002375594187     
   3.05407017726027        2.54246547885466       0.856693611528552     
   6.97614073034839        2.53571654492258        4.74868094017269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.834720347677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.641745279439066      -0.782863547959579      -0.433887691543216     
 -0.427656093844280      -0.282828191235343       4.194227973254924E-002
  0.442777740405309       -1.11223391350004       0.203648773794424     
 -0.161742260515377       2.805121939209013E-002 -0.132205022601716     
 -0.311640593626722       0.194178920924135      -0.450414621140215     
 -1.893148640575393E-002 -0.690673155278522       0.153258321025132     
  0.242022178597979       0.302662278973299       0.142471859594017     
  0.166033116008731      -0.547095565385660       0.281371830707849     
  0.581805112962512        1.86178902244702      -0.609110010997076     
  0.388393657132814       0.236351224985065      -0.130652499082823     
 -1.493236041061644E-002 -0.500402191180258       0.698068449022984     
 -0.449961240523475      -0.182130868811864        1.29562418003693     
  0.402589502250372       0.298352578827861       0.417201351735671     
 -0.272097505685513        1.40712995197920      -0.289441099278863     
  0.532654100285711       -1.61323189034154      -0.530182233453373     
  0.718501645262046       0.565492350522642      -0.326128030681896     
 -0.711313209525191       0.244696295132325      -4.298505317049667E-002
  0.186950721559905      -5.114530011419828E-002  0.183042821051600     
 -0.236472859865788       0.245136181620105       0.164075955657674     
 -0.103234363352373      -5.893257478948151E-004  0.468055256458984     
  0.754526963512675      -0.231569555064644      -0.199957287960527     
 -0.617830424654424      -7.461235708754747E-003 -0.198953182261515     
 -0.448378116301085      -0.147843099718743      -0.833485703596143     
  0.499880160483177       0.144157620941784       0.314828733422828     
  0.404163314002873       2.826440533925982E-002  0.319254707234787     
  0.569316489514632      -0.102467383922369      -0.380780659470545     
 -5.639670379757439E-002 -0.203418279215355       0.262296052944580     
  0.363864517602640       0.135340447275695       0.218066920727498     
 -0.448926296417079      -0.126253548739088       0.271535156701957     
  -1.09838390222157      -0.560760893858012       0.394136503457669     
 -0.439840457092582       0.344276038008072       0.144068471860264     
  7.550503515553086E-002  0.245192303687538      -0.125761751943709     
  0.299061599297022      -0.455094721028506      -0.135544767573531     
  0.442626703162565      -0.671073100365148      -0.432976925760442     
 -0.321880749492824        1.42061647011259      -9.642286064026749E-002
  0.311936296892979        1.20329180946113       5.035552614116741E-003
 -0.125961860063234       -1.39571878381853       0.447677043061899     
  0.279027355276366       0.519239694279244      -0.149222355999631     
 -0.405924558360320      -0.486337999013475      -0.565445392821582     
 -0.348801043051187       0.718585338498894      -0.363609826550803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.1368855821772       -1.04133916409750       -16.3728314011539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.904773942661046       -3.97083042223208       -9.19660439092500     
**************************************************
     Configuration num.    181
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.303518367765970E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88538163602496       5.769864672898397E-002 -1.643276773914062E-002
  2.742491583446790E-012   7.75232749058598       0.147072685505127     
 -1.174838471938557E-012  5.187768218747286E-012   7.88734340106281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.904585825369007        2.80361337475486        7.00485697193437     
   4.82757199271291        2.60043449096490        3.00677197581215     
  0.743003976266953        6.62099852287552        6.88153139579469     
   4.75226147275063        6.46739075313254        2.95398112116280     
   4.69694069112176        6.35732519019330        7.03032791758219     
  0.624387893805039        6.58074065700792        2.88715889030222     
   4.65656989110055        2.57248326225924        6.87403667332994     
  0.730718445654472        2.62332530057997        2.92371721786718     
   6.68368477870281       0.577712340486464        4.91148704305109     
   2.77509580003176       0.577340022021984       0.962656462719832     
   2.76374367241834       0.635711764845421        4.86877707891410     
   6.70455424316015       0.652104562648664       0.797280084784217     
   6.66604891978836        4.50237136413729        4.92898586550556     
   2.76527052022811        4.40648885134818        1.09005166569045     
   2.70607108177370        4.58661800369024        4.96259597567484     
   6.65863533644111        4.48137129183806       0.988406176376835     
   7.22042525690902       0.827873354280528        6.80417653602847     
   2.91577756261964       0.902787369277413        2.87074418855002     
   2.70860810157184       0.290690066517817        6.84524415023894     
   6.44844510585909       0.457072644640224        2.81736208261999     
  0.742992402598113       0.376958336609578        4.64007932162535     
   4.75517299327475       0.426582051251063       0.723193656805818     
   4.79141970919537       0.816147013200418        5.34812224390724     
  0.819604448206418       0.776860193543230        1.02698893838161     
   2.71677767820484        4.76468168748371        6.92941389634280     
   6.56410526925285        4.73953744225196        2.95243074767590     
   6.63052501316477        4.24126141347709        6.88735432596495     
   2.69077090733769        4.15833030822966        2.99452147907378     
   4.73372758403776        4.19441121109653        4.90123739318905     
  0.793321065788876        4.44449724540111       0.913058951750011     
  0.782910947489558        4.72456073542154        4.92323116956154     
   4.70118510805180        4.63752310071919        1.04043299627903     
   2.47474280893967        2.65058059016394        5.21805420042578     
   6.52055882153176        2.58031218420926        1.20282641979306     
   3.18439883679627        6.41226295352623        4.78476191360589     
   6.78730830591057        6.40093689866568       0.717176320059284     
   6.45510311062352        6.48817360652701        5.03883663917735     
   2.58960081598100        6.37372302650707        1.42832989907381     
   3.07688030775905        2.52049475696657       0.846865547946638     
   6.97439934348600        2.53785647092548        4.72637096920989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.717950790560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.628826194605350      -0.798090266933709      -0.398104669607898     
 -0.329445840993313      -0.315580867726207      -8.007126736774832E-002
  0.514703282960045       -1.21054510408885       0.255425420918430     
 -0.135966311809756      -8.992792820403989E-002 -0.308628498489387     
 -0.193773787849978       0.231997322317448      -0.474798182035038     
 -4.162163975250119E-002 -0.648254749185119       0.161696169814782     
  0.246615465759587       0.395321175960011       0.264328645360997     
  0.226484614951552      -0.502369491754963       0.278919675453173     
  0.611607314971927        1.98743658491767      -0.497209685049299     
  0.541894254324973       5.082103812267522E-002 -0.717629724706496     
  8.657401053233488E-002 -6.656169514185151E-002  0.247172740851436     
 -0.168124098895009       0.144477874096685        1.08796324892258     
  0.375053445332671       0.370205661096671       0.157863729742649     
 -0.223317758578673        1.72812398615942      -0.570049324410034     
  0.683282531303909       -1.45065637024169      -0.591963711166226     
  0.343871139351810       0.376688107720914      -0.382313141921063     
 -0.948365517014689       0.304114569643362      -0.348302169291460     
  8.270275281402925E-002 -0.100337792319910        1.16562142227659     
 -0.343780027290226       0.354838648179649       0.181039694052798     
 -6.850934694046500E-002  6.133357991962727E-002  0.647150928254274     
   1.10945343992017      -0.188045545001168      -0.319648165991287     
 -0.175345885564704      -9.468380229220183E-002 -0.154187596594135     
 -0.591467589137278      -0.188872037887366      -0.993007103122316     
 -0.185712104665991       0.159437552086795       0.382318870520586     
  0.200087641101106      -3.827862141204592E-002  0.414647827308270     
  0.570890655022489      -7.411591561359257E-002  0.117424215389351     
 -2.222922925827746E-002 -6.737350971495011E-002  4.469198793887882E-003
  0.117747732018252       5.232013789434770E-002  0.529173183295967     
 -0.567374989576798       2.904630693489372E-004  0.234558345577579     
 -0.358466662184697      -0.472551739765795       0.506021089783898     
 -0.441687136162009       0.629225443946808       3.150076933257636E-002
  7.050230342759249E-003  0.195336830523619       1.975281956166376E-002
  0.411938359534766       -1.14302504295832      -0.165051042547768     
  0.345538579050786      -0.733995594824023      -0.282403317288129     
 -0.481752808056800        1.21913322696869       3.501172956251388E-002
  0.217204852908802        1.09102810809661      -2.224315267957251E-002
 -7.072493232153244E-002  -1.72221080008328       0.550921918853501     
  0.179769186184844       0.166629580430938      -0.184670557983173     
 -0.483002225548381      -0.132744397830194      -0.610152953248030     
 -0.416926282829363       0.518456416299291      -0.172131480910430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4296725567385        3.23994400658664       -15.9063542465668     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.54458909127408       -5.32351577534825       -11.8527656035894     
**************************************************
     Configuration num.    182
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.303518367765970E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88509035835460       5.813465040542897E-002 -1.203298507747450E-002
  2.738204882303646E-012   7.74698766033862       0.156011172612221     
 -1.174934711409684E-012  5.185009612932686E-012   7.89088807256699     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.892206746713872        2.79302950347546        7.00073283439277     
   4.82674365757941        2.59163680161142        3.01187279413774     
  0.744864816658553        6.61439735783942        6.89229772977097     
   4.74985089023076        6.46295961093559        2.96916108583227     
   4.67830372010073        6.35221858993952        7.04955824352273     
  0.619646930533636        6.57195286887029        2.90120926160952     
   4.65521630320076        2.56248765799685        6.87389601693404     
  0.724502078617840        2.61369409269508        2.91959876210597     
   6.67876067058208       0.577523817653563        4.92439395217854     
   2.77400621087200       0.574153258497051       0.985237117449819     
   2.75600194377502       0.623905070735808        4.88878167681095     
   6.69256203847020       0.635290793644831       0.810902465930813     
   6.65817590654053        4.49580895810375        4.94345743366984     
   2.75807536272625        4.38688791989824        1.09900757071601     
   2.70795884390927        4.58034040965480        4.96928786946764     
   6.66652857975855        4.48194822142970       0.989275901574429     
   7.23518512733412       0.821015113373318        6.82631639661443     
   2.91314174185684       0.903753060075995        2.85335904667611     
   2.72480958454866       0.270700754032971        6.85364953242462     
   6.43080374943577       0.441976418287689        2.81549025449046     
  0.743542433439358       0.367393043422641        4.65504773196673     
   4.73032467774221       0.430629048861992       0.718234783705833     
   4.78683626706895       0.805973832320558        5.36219335037392     
  0.847404551419974       0.777477776085855        1.02207071247295     
   2.74934910196035        4.78423293108744        6.93051774098075     
   6.57652380832142        4.71966181974405        2.93877254902922     
   6.61776104945884        4.21495306468004        6.89994791103613     
   2.72578326664861        4.15264098282785        2.99879045733132     
   4.72538825334937        4.14861430618312        4.90604724520556     
  0.752996838950321        4.40162203551667       0.913606251696656     
  0.783843002545860        4.70902659594442        4.96357999759568     
   4.69838701945693        4.65065269450348        1.00399725772083     
   2.46117056214965        2.67330757143470        5.23162169583850     
   6.51820978809950        2.56064775001566        1.16624391712411     
   3.22018774317568        6.42848144378914        4.78197838573364     
   6.81278583717292        6.42046718165207       0.727363637474754     
   6.45594048047066        6.46549547125900        5.03672939509541     
   2.58817591313524        6.37997241512556        1.44874464957793     
   3.09091406221806        2.49294282096512       0.830262618089909     
   6.96520385588781        2.54730871666769        4.69928556746712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.601487567845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.600095941316848      -0.795256677050903      -0.355776413021115     
 -0.240260417222025      -0.321480716418568      -0.195386020009381     
  0.580389859429461       -1.25678343667871       0.249334599238028     
 -0.104539336928254      -0.248371596964797      -0.433346859078669     
 -6.127735342380212E-002  0.270057280968132      -0.548551370529141     
 -4.162357875252549E-002 -0.644954001497221       0.196909833192153     
  0.246109336730928       0.452706660310040       0.359783598176391     
  0.291944011613357      -0.433322641782780       0.261868473705357     
  0.613798744738399        1.66118477213991      -0.461981406089891     
  0.637784850188000      -0.104127854738118       -1.27614490865414     
  0.283851722416958       0.207500556217391      -6.492058835787483E-003
  2.052737627978431E-002  0.463779610835448       0.781065147361985     
  0.351547386608423       0.325933150905436       2.733171767271503E-003
 -0.144195036668087        1.83069723070429      -0.793917612512057     
  0.810174285815628       -1.04576307446374      -0.555445376199965     
 -0.190644078162364       0.148207899812309      -0.491719483660854     
  -1.12777823915059       0.355074230998642      -0.541167918186232     
  5.496674640281685E-002 -4.761695525587541E-002   1.80263650584840     
 -0.487743218548420       0.414304629505159       0.196248420236907     
  1.924545381002124E-002  0.140581822796631       0.734334465900039     
   1.03261162904811      -0.126635509296661      -0.363726944903946     
  0.365123698519729      -0.189320489023060      -6.010117635613847E-002
 -0.501745239320434      -0.171547077049053       -1.08113145932212     
 -0.804680541163091       0.172330170194992       0.427494600876998     
 -6.184291912246920E-002 -0.150657305696254       0.467618721991442     
  0.512633381419410      -8.926712337119084E-005  0.481046300125552     
  6.283599634676663E-003  7.687267247270678E-002 -0.223121697523260     
 -8.800802579505777E-002  1.652331520358392E-002  0.613215253038184     
 -0.411941239420377       0.244807575719077       0.198907318858878     
  0.507306101040690      -0.341536127785146       0.575754511757071     
 -0.495190117084076       0.750543885506866      -7.762974841347092E-002
 -7.459221512235481E-002  0.105252395421747       0.213817889436210     
  0.429471901927787       -1.58037426632821      -0.191930573987783     
  0.244350278326212      -0.354586336897038      -5.345794443402918E-002
 -0.719610668180057       0.681339024172763       0.188498151168219     
  0.113665403519055       0.487487757949125       2.748093355760076E-002
 -4.196702394259436E-002  -1.27102934813619       0.638812550725848     
  5.590547909602159E-002 -0.250421020609412      -0.178936291507311     
 -0.561392674301046       0.402930622404729      -0.546834284425294     
 -0.415607493619737       0.124084082301042       1.705911600641834E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5402787405694        3.92692600961307       -12.6511613714565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.14661127831147       -5.27973024242493       -12.9749925316886     
**************************************************
     Configuration num.    183
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.342109147074786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88442126624125       5.897227727211152E-002 -8.521693237798597E-003
  2.733664255190943E-012   7.74275170295153       0.163630104930189     
 -1.174973888080627E-012  5.177996942331956E-012   7.89441474404627     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.878434600243716        2.78014533186096        6.99542140942349     
   4.82384028769975        2.58314829989217        3.01611467046808     
  0.746619883947362        6.60552337169873        6.90135942728610     
   4.74626931987920        6.45862105629546        2.98080462805808     
   4.65916584446803        6.34811619711735        7.06479032092783     
  0.614423856122029        6.56252554157970        2.91621607619233     
   4.65435007272313        2.55391430830217        6.87389576870862     
  0.717576728983196        2.60284936550711        2.91648779284498     
   6.67600899848625       0.581933269837590        4.93444653056826     
   2.77447358458085       0.569600672785759        1.00422505434846     
   2.75123798633062       0.612469908336917        4.90855637075807     
   6.67968911069597       0.619154037432306       0.827050485825152     
   6.65021528259713        4.49041839925357        4.95609669370190     
   2.75073016409899        4.37327316501632        1.10507040459588     
   2.71372118291167        4.57312069387083        4.97319758343232     
   6.67385012061847        4.48448895779272       0.986955566906906     
   7.23440937799342       0.822731556702059        6.84046875958877     
   2.91364554981191       0.903711070021211        2.86285641117058     
   2.73109258789652       0.254169517138154        6.86434679801066     
   6.41281133107293       0.428539203953721        2.82288799401550     
  0.759745201885568       0.358713385086028        4.66336854186758     
   4.70943652176609       0.433418575120415       0.715314642546612     
   4.77405637066548       0.792836224142842        5.35796610496288     
  0.860815424444272       0.781711462861634        1.02426539366417     
   2.78278138124911        4.80092880907446        6.93989604303872     
   6.59553637370301        4.70176683489214        2.93028526124859     
   6.60214747277490        4.19186429789292        6.91121964332358     
   2.75978009333386        4.14891042716234        3.01206516555128     
   4.70884646093415        4.10998359630493        4.91452210339769     
  0.719371460087178        4.35435330333731       0.921950232876981     
  0.772237285629543        4.70230664948674        5.00472016395300     
   4.69565869204952        4.66676117517536       0.969892949023775     
   2.45259782924403        2.67444526719635        5.24061118620875     
   6.51690265313410        2.53641172049002        1.12926588911296     
   3.24414383474146        6.46148080264117        4.78105872586837     
   6.84181924997540        6.44863727906315       0.736780347927613     
   6.45501056682122        6.42574610625722        5.04102986234255     
   2.58933483649561        6.38636811675415        1.46548399120941     
   3.09292893040429        2.46998682853103       0.806650275321297     
   6.94865019812714        2.55741125287679        4.66892080489766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.540916159411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.549180343488150      -0.793440213168460      -0.308261225256214     
 -0.156630282984730      -0.332979840380255      -0.284964400077895     
  0.577696752495726       -1.21121621170853       0.215226648082123     
 -7.082976256211386E-002 -0.382014434214272      -0.504581020078344     
  0.114525841308924       0.367621909311372      -0.643451616458101     
 -3.735159336803191E-002 -0.637214226940657       0.227201745699501     
  0.261441973181314       0.419680125774731       0.414305836948358     
  0.374061258820098      -0.381808859716556       0.242605160984700     
  0.531199682714193        1.08614124430836      -0.510368265431311     
  0.556294859700718      -0.120519496202066       -1.48952057571384     
  0.438673250483729       0.554442481616263      -0.111472361974895     
  0.175709108561073       0.858719646077301       0.415434999158051     
  0.292068768204153       0.126218659192441      -8.221916134384652E-002
 -6.967221489659764E-002   1.80911461977720      -0.894943841652120     
  0.749063322103489      -0.719400080606559      -0.419781683881541     
 -0.760521464353427      -4.791431157603980E-002 -0.572775457077578     
  -1.16755318377158       0.332279446553752      -0.544740665902857     
  4.496295569279843E-002  8.703024598244876E-003   1.79879484997947     
 -0.567742628352146       0.414095607770432       0.271062556405479     
  0.119613522758356       0.212659065930764       0.708378676988345     
  0.728455221829335      -6.670012087764415E-002 -0.328141893834243     
  0.665969524799131      -0.296899449774261       9.853080156736430E-003
 -0.313251390819349      -8.523524707080475E-002  -1.09392389665370     
 -0.996888407450092       0.164540289123783       0.489668347033792     
 -0.362297260855000      -0.301448969931452       0.378679959006352     
  0.419378397694324       7.939352795379612E-002  0.685061370845349     
  5.092439729674163E-002  0.208147115759605      -0.436191083107862     
 -0.257402614917959       1.634511794319934E-002  0.450163764824883     
 -0.157568166927517       0.488167590152172       0.155155965441688     
   1.25418913580179      -0.194008602520614       0.625933226122854     
 -0.319699778586912       0.760249427314711      -0.148389447219635     
 -7.710732334402622E-002 -1.472842428461335E-002  0.460719175174615     
  0.396023028280127       -1.65065257349682      -0.186615009640714     
  0.113432462927847       0.165706262004809       0.192943721592918     
 -0.931814208807156      -0.108240785983374       0.320495991814075     
  2.460971773062125E-002 -0.356707269169354       0.100085852796576     
 -2.254701137330502E-002 -0.338194367866224       0.722382247303144     
 -4.768204304308765E-002 -0.503737635070301      -0.140720223385057     
 -0.631174671886101       0.755792527811651      -0.399471093317895     
 -0.382830326888642      -0.283891887508131       0.209407396023611     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8474704627587        4.11176338022471       -9.84217740069289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.59561968152067       -4.74494275578971       -13.1350848827275     
**************************************************
     Configuration num.    184
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.342109147074786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88319624088041       6.016385582804770E-002 -6.560423112910419E-003
  2.725572396049156E-012   7.73958329547338       0.171320763097845     
 -1.170412431592072E-012  5.153341746985388E-012   7.89751205917660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.863481039521617        2.76617352081071        6.98876503498951     
   4.81973736276682        2.57468019436021        3.01850323595988     
  0.747706934475746        6.59477337615984        6.91097475198290     
   4.74280707609875        6.45496129493993        2.99012017332252     
   4.64060020551543        6.34619134308719        7.07644591137013     
  0.608499419170972        6.55309489050590        2.93370681965355     
   4.65347848826760        2.54803995499103        6.87277410800851     
  0.710777311267798        2.59130160937435        2.91339828225410     
   6.67366297151670       0.588778996142039        4.94120422156971     
   2.77583874990538       0.564988674724211        1.01804414256953     
   2.74895650273083       0.603119189522205        4.92689520223786     
   6.66648744855212       0.604362590441546       0.843108524895474     
   6.64193767941373        4.48658907270597        4.96627524533748     
   2.74396853759884        4.36388552129855        1.10849882636537     
   2.72198930319551        4.56509875239828        4.97473139750779     
   6.67907157726671        4.48740603457180       0.982292486466159     
   7.21638772296162       0.829997106754869        6.84609918234253     
   2.91564663617794       0.903473643366034        2.89871436205767     
   2.72676407163886       0.240265444800045        6.87807617531587     
   6.39792879701868       0.421926302461231        2.83819486971464     
  0.784353515497546       0.350578897005180        4.66550041884045     
   4.69990979791756       0.433106019847930       0.710579317608504     
   4.75779349608261       0.780848169599441        5.33416062800068     
  0.858965045337833       0.785371065413016        1.03322791437249     
   2.81239485621263        4.81396832982891        6.95505730669960     
   6.62197019044053        4.68645496537261        2.92739731464390     
   6.58666910660938        4.17539881075651        6.91561278812929     
   2.78781348600127        4.14605525469380        3.03394419231705     
   4.68957253016045        4.08088493278932        4.92444471782071     
  0.705873793709905        4.30488132968199       0.935933419812209     
  0.755962419216563        4.70445906549807        5.04549072178680     
   4.69259525645074        4.68000811152238       0.942159254967882     
   2.44780690084786        2.65196143436723        5.24467285354437     
   6.51793374015808        2.51578763216245        1.09398149057952     
   3.25351380211226        6.49634888449995        4.78395084669014     
   6.87102948054846        6.47180551525817       0.745649787598280     
   6.45521183330081        6.37989666413663        5.05382797155333     
   2.58920400644659        6.38584928144876        1.47978695389850     
   3.08535991184352        2.45807953976247       0.778242397661576     
   6.92594932993253        2.56539211094047        4.64027138966276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.530653943784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.467139626983865      -0.767707686900646      -0.269261131461779     
 -0.118039055357226      -0.312445291100097      -0.334403086553192     
  0.545756860802737       -1.12191873327068       0.160731267398065     
 -7.579076448672306E-002 -0.498920779769101      -0.501548476859273     
  0.283378108845794       0.466624907627313      -0.738897452823294     
  2.349396263766049E-002 -0.641549043819454       0.252658982250674     
  0.266435188971887       0.331067604565859       0.407189026351808     
  0.469293900734722      -0.343172621621797       0.248085969519207     
  0.442185995704457       0.563183672551113      -0.614424930028488     
  0.373084161293466      -6.568075564286502E-002  -1.27350918479551     
  0.535151776039907       0.929262199623529      -0.196092207077203     
  0.327745991190098        1.28510233065614       0.154461061154282     
  0.275642582761849      -0.232494192164312      -0.137631175517171     
  9.699775706890418E-003   1.81386000844710      -0.870971086968654     
  0.526576430358069      -0.621910269399389      -0.157277873193887     
  -1.07154514047163      -0.193209725255766      -0.608439671803898     
  -1.08816389814126       0.235090198933042      -0.480276566361330     
  4.078271664784608E-002  4.724070231451601E-002   1.20355987395810     
 -0.581969201691125       0.432404594933384       0.317763748112290     
  0.186287423498298       0.242129228692263       0.586398743199930     
  0.264086108865867      -5.228269911196397E-002 -0.241174109308792     
  0.779076771434853      -0.330942513798462       6.840773231577378E-002
 -9.359707903896761E-002  6.065355568297211E-002 -0.915409332548227     
 -0.956831323568834       0.118682594904476       0.503848548456251     
 -0.650205076816097      -0.459331659092148       0.131146549482735     
  0.292688635539928       0.166029196186052       0.716800645123299     
  0.119848088410786       0.294868905280105      -0.505672722298644     
 -0.388305521339638       2.101117464549613E-002  0.175360470396473     
  9.273826286567213E-002  0.656978987510503       9.515932094403121E-002
   1.58166488928514      -3.952190253376774E-002  0.642995919081516     
 -2.746807461795502E-002  0.659612264511001      -0.193173463536355     
  1.413997942268630E-002 -0.161438576000698       0.713872021497252     
  0.338822042364323       -1.32203377979636      -0.152438590076812     
 -2.332272280153625E-002  0.539009024802846       0.397425082540044     
  -1.00584388653622      -0.949630778386694       0.374967499825017     
 -4.578919494199550E-002  -1.08492252268679       0.176845642648456     
 -7.927436992841277E-002  0.747471996153093       0.762375510470493     
 -0.116288485034434      -0.629590404781134      -8.077202775609293E-002
 -0.683208439863594       0.848541855592883      -0.198964729876004     
 -0.321403271062188      -0.630004712700960       0.378606108308093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1207741569654        4.41755538183853       -11.3043704691941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.61443941738946       -4.62028212927776       -12.3123027229348     
**************************************************
     Configuration num.    185
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.342109147074786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88080681607541       6.020189342561545E-002 -4.607548652855828E-003
  2.721618675956346E-012   7.73741979757925       0.180242666449545     
 -1.169075758991195E-012  5.156405193000552E-012   7.90088506162066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.847310123335082        2.75043290479125        6.98291585253093     
   4.81427495133479        2.56395902988542        3.02095013381106     
  0.749528545751307        6.58131268836007        6.92286862675237     
   4.73948950091320        6.44896549105640        3.00027225736894     
   4.62235351824261        6.34472191058325        7.08716369198069     
  0.603357168019207        6.54231477881442        2.95284312945101     
   4.65137812632947        2.54237923421588        6.87426707409538     
  0.705882424661249        2.57810691136067        2.91214002593511     
   6.67148134361334       0.597351257979871        4.94654563423088     
   2.77749276413995       0.560812097859924        1.02785254920140     
   2.74692836261925       0.596590473999544        4.94492472730926     
   6.65290824418189       0.590800230161909       0.859942784326522     
   6.63303233188603        4.48265149724977        4.97721718073085     
   2.73822491706570        4.35787054831182        1.10993030715637     
   2.73189266408681        4.55573111910225        4.97613037711476     
   6.68164589056781        4.49013872748887       0.977824881568664     
   7.18208162428111       0.838087381731191        6.84344019867860     
   2.91911722324810       0.901982055644902        2.95329736292633     
   2.71586965725265       0.230916362703206        6.89615429427895     
   6.38861842618064       0.418275002026594        2.85883604367983     
  0.815393572732580       0.340264775271556        4.66343680368562     
   4.70474805821098       0.428605994448656       0.707919883075881     
   4.73689843869938       0.769399699523347        5.29850953723464     
  0.841599777070926       0.791435215037580        1.05039045653089     
   2.83029553381182        4.81992522637165        6.97706137735328     
   6.65358072162114        4.67389392502104        2.93321985001813     
   6.57081085133886        4.16494308365305        6.91481971339095     
   2.81191945727603        4.14529116742023        3.05871009729241     
   4.66884988942022        4.06244905813497        4.93860970900842     
  0.714502026120476        4.25406212284747       0.961841749969840     
  0.740812251615345        4.71351292010648        5.08268953842692     
   4.69084122942472        4.68869260648099       0.922876489347578     
   2.44335491253764        2.60894764677906        5.24540307185769     
   6.51460386436190        2.50367952324481        1.06417364702484     
   3.24813825589297        6.51636608102483        4.79409426740328     
   6.90015105918803        6.47901212565087       0.758675931214355     
   6.45290269277574        6.34685282255821        5.07917143682497     
   2.59077793014750        6.37665310849089        1.49614271128906     
   3.06927478698584        2.45558744765134       0.748598962787532     
   6.89935026667960        2.56475028444370        4.61796174414969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.604526273823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.396352644627219      -0.725395824370743      -0.186116941620795     
 -7.985357543511640E-002 -0.277892626049299      -0.361480013660852     
  0.471629040372943      -0.985237268538015       0.116549437353117     
 -9.814018260670114E-002 -0.550132485205182      -0.448585359092927     
  0.454903666783106       0.567953383895458      -0.794608164450474     
  9.307359554557328E-002 -0.634978319282897       0.241554948689432     
  0.297834220960628       0.202415382375063       0.371498977365213     
  0.521566757196405      -0.327813607178178       0.254581618117288     
  0.297722349440299       0.164786212856360      -0.734764629560859     
  0.129478261592132      -1.941004929065719E-002 -0.925650082791260     
  0.630255470696925        1.17006629831458      -0.243621407025975     
  0.562645858802522        1.59660163579832      -3.785746651611181E-002
  0.348418586852198      -0.542798680865691      -0.214545554279705     
  0.131222784963078        1.82902323048858      -0.674623585911517     
  0.154718890700666      -0.643487730064829       0.181854289727260     
  -1.01964353679775      -0.344538976441570      -0.503920124521058     
 -0.887533176030054       0.111112871174555      -0.287107022838913     
  5.467797741970997E-002  8.922961563399003E-002  0.283999578492967     
 -0.537665688080324       0.431577367762080       0.335761055849901     
  0.232250972367268       0.234133071849407       0.380893617079995     
 -0.341299931312017      -6.442740355930739E-002 -0.110808926829888     
  0.510742976190297      -0.335039596253139       0.125674755617468     
  0.206474475679973       0.226934641450319      -0.644340954240369     
 -0.616402691522989       3.292829058942658E-002  0.486138710896738     
 -0.905597688070857      -0.626516784618039      -0.117349550352104     
  0.126266139147281       0.232699645904300       0.599408994615659     
  0.182350826646687       0.332275116467904      -0.396493405999602     
 -0.478647163181675       6.561314578440934E-003 -0.245129318656647     
  0.384301389931446       0.722418588174118       1.961499503755044E-002
   1.44227346296657       8.191975575178670E-002  0.504358020950352     
  0.226589222119208       0.470179893097290      -0.241380143389887     
  0.127386129685757      -0.240351362635837       0.934165194322223     
  0.284881909364997      -0.730287152889072      -8.808722536004429E-002
 -0.145251296221957       0.705980219750572       0.557342126378449     
 -0.956432520129395       -1.59399667259940       0.349677752734609     
 -0.117793657808005       -1.45400292892510       0.218383801064429     
 -0.169264699477460        1.50184916791185       0.748661174990042     
 -0.154028385137250      -0.566493453474253      -4.610331598672555E-002
 -0.722282114267106       0.728611361558377       4.670886877837013E-002
 -0.238301643114126      -0.744767248758930       0.517834556390899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5610549527726        5.75873708728387       -14.1473186499522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.21747942989794       -5.30390982701092       -11.2662508028177     
**************************************************
     Configuration num.    186
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.342109147074786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87797330502194       5.838607755448248E-002 -3.220195922791096E-003
  2.720138416416503E-012   7.73601377108469       0.188127660315473     
 -1.170477907354051E-012  5.158240993578904E-012   7.90305999764767     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.829868938498104        2.73277498569708        6.97538580538285     
   4.80780842662304        2.55088483005432        3.02148526657906     
  0.752833695707963        6.56559466500705        6.93334963538313     
   4.73629425702908        6.44012560581406        3.00956155036653     
   4.60484076692551        6.34268430867705        7.09188468135769     
  0.599018102148398        6.52937165528902        2.97069542110720     
   4.64970559216466        2.53695528640846        6.87534683447483     
  0.701810082691983        2.56505664782462        2.91035202038939     
   6.66900966041384       0.604901246211935        4.94868914187185     
   2.77997197464328       0.556608060461752        1.03474335026996     
   2.74590977412659       0.592014845523249        4.96169791974207     
   6.64009043733793       0.578357063654300       0.876149301552425     
   6.62506501931132        4.47632702655428        4.98492381140818     
   2.73359170454949        4.35510858039626        1.10763955106403     
   2.74163045931929        4.54487544782500        4.97683875739240     
   6.68298747780786        4.49160378772939       0.970785482472560     
   7.13621365437149       0.847028469688735        6.83779323596678     
   2.92518438364843       0.899649161368456        3.01356520847495     
   2.69543732053427       0.225950058967754        6.91758135248946     
   6.38533423616292       0.416982156778296        2.88232559126874     
  0.843364765975454       0.328651421558279        4.66096653075911     
   4.71851651351482       0.416023154273971       0.709119512929258     
   4.71660985541472       0.761547153891992        5.25441742275277     
  0.813234869220704       0.800121801733006        1.07550435664980     
   2.83437583754460        4.81591966879843        6.99740602960924     
   6.68381024629341        4.66460841623617        2.94315146121739     
   6.55649815286741        4.15695721238462        6.90722162274401     
   2.82981007823749        4.14621063345575        3.07686030495629     
   4.65360850379142        4.05489494122170        4.95258725739037     
  0.743571408428565        4.20587833810582       0.995787941160761     
  0.729323627816303        4.72800720324108        5.11556866994254     
   4.69211195568210        4.69289793037336       0.913929019378814     
   2.44290301221191        2.55575054872340        5.24188251047659     
   6.50374629334258        2.50170214587789        1.04154313613452     
   3.22737709102878        6.51285985267407        4.80893194591497     
   6.92782370518024        6.46078092061934       0.774951905620110     
   6.44689476560687        6.33342827932412        5.11445186044151     
   2.59132353732516        6.35708327444148        1.51128383273351     
   3.04373092628639        2.46197586772966       0.718533048095099     
   6.87024353692492        2.55242457677356        4.59751741809415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.758213074227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.325199298082724      -0.649241266957746      -7.762701690951855E-002
 -4.244584794524322E-002 -0.208673628691987      -0.363047677662370     
  0.332960728885731      -0.870473131705117       8.867678504861891E-002
 -0.131267097521917      -0.560386777243617      -0.345930187556934     
  0.588649977257891       0.602346078704747      -0.802242272532655     
  0.157974888007916      -0.630742201299498       0.222812362775451     
  0.334821706682705       8.865036870337314E-002  0.342204587237378     
  0.532662316713473      -0.314176266438613       0.280994974921904     
  0.128136474053605      -0.150218282926929      -0.808267083891262     
 -0.179746149285595       2.655261062108631E-003 -0.647440751922748     
  0.668750526496741        1.08770014311635      -0.239057382205647     
  0.912697024144524        1.61134609776788      -0.144337606549118     
  0.406841410842751      -0.568169742714895      -0.330574828934993     
  0.338956763679446        1.79748179006613      -0.374257930638131     
 -0.248923431663186      -0.690854170305758       0.492496263573962     
 -0.705082346857768      -0.554502142422037      -0.265200200750776     
 -0.639563323425428      -1.491555608565367E-002 -4.858253182332403E-002
  7.604897859020672E-002  0.121691762966231      -0.640220936982482     
 -0.408238336491848       0.410951614993945       0.311235748405692     
  0.255027210738004       0.184104977044374       0.131566061443046     
 -0.903232950985099      -7.401701850816231E-002  2.245242216435641E-002
 -2.467467673005761E-002 -0.301637066923522       0.159679710648154     
  0.503853968712838       0.337971205748671      -0.343455081793787     
 -0.140496760499162      -9.673501353839419E-002  0.432923393036057     
  -1.02765793743365      -0.690488747832750      -0.257499786962432     
 -4.510408672506822E-003  0.251564080392153       0.413027207197138     
  0.237214995889937       0.312921610007704      -0.170454546399319     
 -0.542318344478297      -6.219644430051752E-002 -0.648035616752061     
  0.601998392110368       0.659893108566336      -5.832533113094522E-002
  0.772426910076299       0.204605355767349       0.276519818272887     
  0.400269605668447       0.243408288875312      -0.303773034951619     
  0.289636066951963      -0.270147948125281        1.00688461603550     
  0.226858233043946      -3.377070529329054E-002 -1.206626936152030E-003
 -0.235244080728103       0.597984828080325       0.640277165390483     
 -0.838484012397396       -1.83806300060858       0.295208478495535     
 -0.209235924665466       -1.15817542053572       0.226092621577264     
 -0.224875311403998        1.65839843156983       0.671336906164466     
 -0.149699318350039      -0.307178173933559      -6.008252870070980E-002
 -0.672214378976933       0.425324686588119       0.290462334572160     
 -0.117925440385777      -0.556700688493050       0.619129007474584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4815437994000        5.44199581237449       -14.9810110997085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.06626128544818       -6.50118462219189       -9.07685062240445     
**************************************************
     Configuration num.    187
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.342109147074786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81933672127415      -1.194038536806452E-002  2.202008231673741E-002
  2.800204600497619E-012   7.85212067796141       9.551813211119606E-002
 -1.173658673600360E-012  5.092838515892770E-012   7.87742967309968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.589924795214547        2.28473444088151        6.79244978711942     
   4.54153454270399        2.45740697265623        2.97289120230849     
  0.700738627244005        6.17896297217816        6.85981661932549     
   4.52163075974842        6.30701810884909        2.98767979287372     
   4.55069503502062        6.47136349919719        6.79005092685753     
  0.811427658362050        6.27965469599062        3.11647385558375     
   4.65316347427616        2.52606384111007        6.95696871284002     
  0.836145363070002        2.39526871741386        3.00023774230048     
   6.54968056155159       0.511694849549225        4.93579951768289     
   2.65769252133414       0.508061938375222       0.920377607560560     
   2.60658227188319       0.483174654673380        4.86811808744161     
   6.56251781384220       0.433174665977628        1.00782502787472     
   6.57521507238404        4.44989752899197        4.92076394178599     
   2.62718545090152        4.41447939573422       0.978685862882255     
   2.67043868249296        4.36042806713459        4.91665503767626     
   6.56351079046571        4.49432923981534        1.07959947941495     
   6.70489499393634       0.563510857193025        6.90583868881612     
   2.66196660056570       0.721627277468698        2.87625477065179     
   2.61519551904643       0.153172062127238        6.77625023746997     
   6.51269039546092       0.124637547698721        2.93003969314935     
  0.698917421455223       0.278989165578605        4.79746517969501     
   4.59387225506191       0.311015647120513       0.903866258545391     
   4.53466117438031       0.681565228780587        5.06358702179057     
  0.731958111999863       0.881935980119028       0.937558881281177     
   2.90615461102795        4.66784188733537        6.85202373707789     
   6.48904247229940        4.67860449446833        2.98396107714520     
   6.62683384196788        4.17137272577238        6.88790890318620     
   2.66613337815829        4.12883856976206        2.94470555290313     
   4.63199913729173        4.32750838231849        4.88793924973775     
  0.643499257162679        4.21610042366791       0.863732620650491     
  0.712509867801712        4.46724936764665        4.84353860425750     
   4.57928758851231        4.75393366771465       0.848045992553854     
   2.57582550340412        2.44069480541937        5.23247773771817     
   6.53044880752620        2.42556136562292        1.24731607514971     
   2.74502511795869        6.44351442258702        4.60010677456351     
   6.78935552640666        6.45216889329381       0.717801551797871     
   6.55593598075181        6.37893467361201        5.13199840871466     
   2.31294356359809        6.40049140649111        1.22514784493984     
   3.12993841610311        2.45669388629436       0.938060608119485     
   6.69770918620566        2.50979413674213        4.70239667014104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.684329064054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.158458835856531       0.725568040857227       0.393058260341330     
  0.747710347064240      -0.236056194515805       8.982397266832348E-002
  0.146158029784264       0.434626313963413       0.147715785087736     
  0.378214888006918       0.296467829847247      -0.502931102942394     
  0.596363932455547      -0.203512193676026       0.467100307221824     
 -0.928483393734707       0.512026067212438      -0.499967834702318     
  0.233747133099821       9.263845189511392E-002 -0.303180899985841     
 -0.840279368753616       0.137138415762864      -0.526036218201767     
 -0.255907032902238      -0.548870916474787      -0.852691669091442     
 -0.373769549641850      -0.523426370875514      -0.407187926284653     
  0.825611337160184       0.687025686227134       0.138489946646206     
  0.191476274044763        1.53287538763348      -0.181264953658188     
 -0.329480699807650      -0.470771570836198       0.132774382504220     
  0.370660939287005       0.160220287989953      -0.795071033397749     
  0.221619813607519       0.793563615330883       0.533711462609333     
 -0.138225110222383      -0.746421240884033       -1.51772185180185     
 -0.449024109349266       0.580301330386879      -0.353420017349638     
  0.198510619888392       0.106717224228998       0.368828049922780     
 -0.506413412310124       0.161129495334117        1.20870677141630     
 -0.152013638567692       0.189733425644377       0.229548096838206     
 -0.604321535141121       0.428571938657513      -4.860964634377763E-002
  0.497883391708074      -0.471886649475650      -2.250035670990410E-002
   1.25669582536888      -9.394525997354543E-003 -0.331033554842924     
  0.131137975107781      -0.402853330828333       0.358734653766212     
  -1.07280100422142      -0.190543343896810       0.356612953417586     
  9.935501383126694E-002  0.209303746386875      -5.405996619939348E-002
 -2.776123158931426E-002 -5.269471320131258E-002  0.136663258152743     
 -0.124049682605454       0.141452815774248      -0.109267592702837     
 -0.195311269444143       0.107604740568512      -0.102384212252200     
   1.21379059729257      -6.437063873584237E-002  0.419318650807473     
  0.356821000771707       6.348875704095652E-002  0.275124408636310     
  0.400963502477204      -3.371210591970807E-002  0.847015614188188     
 -0.317243801005107      -7.828280426351059E-002 -3.001563810274169E-002
 -0.901917323749993       0.465686299520280       0.198129615485044     
  0.223603363662901       -1.54590821616558       0.322859731463578     
 -9.114521889078221E-003  -1.65736386513231       0.366783678756011     
 -0.466141393011339       0.166662331283368       0.387301906935689     
  0.150255004868615      -0.170362231772210      -0.119751920260513     
 -0.791728818308966       0.405405037038425      -0.606071357190013     
  8.269655035471142E-002 -0.991114011862372      -1.756977870493607E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.40364641481651       -18.0046564029625       -9.95890618297988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.488698995077924       -6.68946672473467       -7.87262138222172     
**************************************************
     Configuration num.    188
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.352441198634539E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81801986432700      -1.848234924972752E-002  1.434698316829765E-002
  2.804510908203526E-012   7.85820751695247       8.114047661226355E-002
 -1.174840672066205E-012  5.074248860971658E-012   7.87389345977285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.593053998170769        2.27293053985170        6.78870890020299     
   4.53044646760938        2.45724175937796        2.96969616866798     
  0.696749668456397        6.16853539457025        6.85271376172600     
   4.51378678896675        6.31034271152914        2.96865663149578     
   4.56339792957229        6.47376571316037        6.76871717743506     
  0.819169815196624        6.28005704954031        3.10283938810376     
   4.65657520254356        2.53003478202612        6.94944974318466     
  0.840790185307877        2.39690547700434        2.99751180781803     
   6.54788515842325       0.501975612890876        4.92103793593116     
   2.65795250802325       0.494311300945344       0.906304903801235     
   2.60129674580778       0.474297467378466        4.86525617725997     
   6.54784002014585       0.422191768965582        1.00094631327414     
   6.55766255580365        4.42608295823700        4.91365960869827     
   2.61952656407296        4.40357788166799       0.956392384043990     
   2.67953345149282        4.37376746173613        4.90480986860478     
   6.56114509948481        4.49156460874515        1.06078782745274     
   6.69221662678939       0.527274837220752        6.89104893975532     
   2.64002196582991       0.726977579725805        2.87733069769357     
   2.60286457001375       0.138029923801832        6.72835693538641     
   6.49846675949066       0.126085789794761        2.93893276387775     
  0.707988336439075       0.261777736105692        4.76195905448153     
   4.62289299125783       0.297023313186842       0.895712446478171     
   4.52741901836236       0.640863214235972        5.03620093996501     
  0.740961664569416       0.906370578156799       0.906833585930832     
   2.90361819689318        4.64921396370619        6.84128517728483     
   6.49492441086529        4.68607616906213        2.96863771801256     
   6.63004358341071        4.16753276305775        6.87032925312050     
   2.68518811430732        4.14278502989396        2.94000890495711     
   4.60641658141066        4.30751758641339        4.87836589386417     
  0.641146006216171        4.21144979424631       0.888932175627382     
  0.721833663910534        4.47377471004424        4.86802752138667     
   4.56213783487498        4.75972462497931       0.849152845926393     
   2.56474897137518        2.41453941970122        5.22464213455921     
   6.53053489406929        2.43636923913216        1.26851580125235     
   2.73247452905877        6.46574765858591        4.56587891096955     
   6.76178393508430        6.42323450458861       0.695197273005900     
   6.53656977853423        6.37268861884621        5.12470373426619     
   2.30557258633254        6.38997129175614        1.20112497046870     
   3.13100661059348        2.46379755004290       0.934993719411932     
   6.64483485646835        2.46664530224674        4.69249367313388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.607566303697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119551513667245       0.760242172380349       0.300351797068208     
  0.751140108388836      -0.296432592712334       5.951627866583852E-002
  9.154334239181870E-002  0.483276508289155       0.119673472904336     
  0.441882872841995       0.279708545740197      -0.514623382157238     
  0.511793935000925      -0.244223553030015       0.531280522158568     
  -1.04830467744792       0.411215299214064      -0.526395985284266     
  0.155201409813952       1.459671555831868E-002 -0.313565236719109     
 -0.876465944105055       0.173067066965320      -0.537394415004233     
 -0.282730203126648      -0.834882159940467      -0.799263960899196     
 -0.188675197138080      -0.303139968970091      -0.314738889889365     
  0.919360430987270       0.846883436171784      -0.370296717831836     
  0.679160719416892        1.39063242111333      -0.138317494854743     
 -5.128568095404642E-002 -0.224323131012372      -0.185116559586417     
  0.445704144021293       0.271811142626773      -0.465267458327941     
 -0.247874591577414       0.395177609334752       0.597120793187314     
 -0.226823736958641      -0.905324543813210       -1.19102271853946     
 -0.357479515194841       0.668197629891503      -0.251910427450589     
  0.295316614222114       6.171805583021509E-002  1.222924541812555E-002
 -0.459311391032414       3.622413380455849E-002   2.01447480294660     
 -6.742771959975775E-002  0.182372478933371      -8.118689625656698E-002
 -0.964504382632875       0.548186483942482       8.342208206110428E-002
 -0.318829397695266      -0.376754762283924      -2.436505013743837E-002
   1.30916014042926       9.102569166520325E-002 -0.227291456396893     
  0.101552153040977      -0.607935815407755       0.508832303046711     
  -1.01431517793394      -6.703064354512141E-002  0.362067057494938     
  5.652915682478591E-002  0.154971680559091      -4.407142803665057E-002
 -5.827704510725194E-002 -0.166314713617287       0.343346650122435     
 -0.242153610373091       0.120591795061705      -0.313555765763928     
  0.381885326259151       0.159946457478089      -8.107705248048507E-002
   1.12548062681665      -3.851749665992796E-002  0.300954667553177     
 -2.367654628319638E-002 -2.345115300623996E-002  0.144498043059489     
  0.576700087437817      -5.491786081180714E-002  0.724604525854665     
 -0.288945749957748       0.509580496459270      -2.217091152385506E-002
 -0.932560337929603       0.129189200105619       6.840768964317273E-002
  0.358794562436055       -2.09732380426598       0.334583973588172     
  7.274098091705963E-002  -1.05359009613561       0.373784280206652     
 -0.376943234091096      -0.111924351347408       0.307252592404894     
  0.127940696345199      -7.590702796589387E-003 -0.170067780173021     
 -0.748036804286945       0.108212123140417      -0.640817927689113     
  0.254377798811169      -0.385903849017894       2.020353928741673E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.30891723338675       -19.9669384988603       -6.97774658449913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.838387073304853       -6.18539058240945       -6.90715532207528     
**************************************************
     Configuration num.    189
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.352441198634539E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81689599761626      -2.417729429724965E-002  5.650449422845948E-003
  2.809298291135738E-012   7.86335848327147       6.686587493167655E-002
 -1.179479890529574E-012  5.081781545544062E-012   7.87207304601237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.596670669858125        2.26307551100992        6.78809652240936     
   4.51992594037079        2.45609839083552        2.96731531541190     
  0.692863731513560        6.15892534333673        6.84715529643014     
   4.50638634044264        6.31477421674314        2.94882366191128     
   4.57782523066403        6.47463128062309        6.75056344723461     
  0.823783026683763        6.28120691416040        3.08828006241492     
   4.66089231508351        2.53493668390804        6.94192034909572     
  0.842025495949515        2.39914772993612        2.99400508861314     
   6.54643470868781       0.490634779343100        4.90469361779761     
   2.65799643123376       0.480100494316741       0.890880081727809     
   2.59743380047318       0.467801860391946        4.86362801307862     
   6.53616086905717       0.414389923621838       0.992913650849495     
   6.53998830195041        4.40302622591316        4.90658741141109     
   2.61264693415569        4.39369573390639       0.933236753715497     
   2.68756733540969        4.38760942464776        4.89594452509883     
   6.55729928251115        4.48578198076180        1.03816078034295     
   6.67337622615995       0.502189088405795        6.87507008388125     
   2.62403154198124       0.731575351949072        2.87668225575323     
   2.58488858557162       0.122845960701630        6.71173504651636     
   6.48261701467696       0.130478586379439        2.94944715587767     
  0.702808459695149       0.252398160810542        4.72904033329798     
   4.64776286054664       0.274716862924976       0.885338990156690     
   4.54073500356242       0.602411628733888        4.99931836176531     
  0.747909096508310       0.922962745633555       0.883311322779461     
   2.88275101917158        4.62536627326776        6.83602615849242     
   6.50403646077831        4.69862204120711        2.95212955153639     
   6.63185227466671        4.16463723317052        6.86081263997033     
   2.70276429227315        4.15965310441968        2.93196144349586     
   4.58819971322687        4.28966352431703        4.86757536294928     
  0.657094764681318        4.20563116912969       0.916292827455353     
  0.729809618793674        4.47805743037499        4.89495516341532     
   4.55502461506799        4.76815899398477       0.863279829979393     
   2.54718264812314        2.39774778809577        5.21718952589109     
   6.51699954574527        2.45012953438192        1.28997451566662     
   2.72506710684986        6.45806871695738        4.53894576371982     
   6.73434571677021        6.37909618500060       0.678902456588227     
   6.51067389421199        6.36509656760713        5.12295137624267     
   2.29930265893922        6.38016103195175        1.17165726040608     
   3.11880969286039        2.46952277241197       0.922789385588959     
   6.59647926223068        2.41725625427856        4.68076435392089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.626385238884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.696283033513116E-002  0.801533548936540       0.184738656202623     
  0.722384015913049      -0.333770697104523       9.018221730601815E-003
  2.397534443151347E-002  0.526350171467150       9.129274076070548E-002
  0.508817082677920       0.261938505780026      -0.493068103595711     
  0.376449795132178      -0.286619136570792       0.578270153047659     
  -1.11731376783670       0.300491929490998      -0.548654227438883     
  8.223529471443308E-002 -7.546627452551778E-002 -0.315168851021484     
 -0.883442917729618       0.208427061918428      -0.521839609930789     
 -0.251653606003773       -1.15041731360392      -0.706587070869954     
 -4.244560421559265E-002 -9.872562029328011E-002 -0.188193296560036     
  0.984666105972919       0.666342957508575      -0.658140760295803     
   1.18345345241165        1.08978396383496      -9.056405407564028E-002
  0.218089078507858      -2.645144581077282E-002 -0.481878087013161     
  0.647792391188211       0.406120235065084      -7.157439253613618E-002
 -0.700533459549754       9.121342044074912E-002  0.523447076058263     
 -0.120226861760975       -1.20913059445191      -0.715989932758341     
 -0.274144164174805       0.694989023463542      -0.112119433396821     
  0.369642651651456      -2.409543981824766E-002 -0.169437305141497     
 -0.350121687347573      -1.156319238337071E-002   2.16897320474046     
  2.018450935545395E-002  0.148986242493890      -0.409670377837872     
 -0.865792583097160       0.622965487196295       0.226105904970100     
  -1.10312983336764      -0.262080999037297      -2.538166822274460E-002
  0.829958951679629       0.154791516094733      -7.750336172205514E-002
  2.297194366663107E-002 -0.760172601013766       0.660580089609252     
 -0.811372468244331       8.138409222258237E-002  0.345016135852978     
  3.317751130970960E-002  8.482978424968461E-002 -2.445156610440007E-002
 -7.578103110389045E-002 -0.304196594125951       0.466576407338849     
 -0.346399450674442       7.027252957156933E-002 -0.420151033555639     
  0.830129290462551       0.136115362458480      -2.101903982935392E-002
  0.680660673002295      -3.032432975021017E-002  0.141944425921207     
 -0.349119033056666      -8.819036802513520E-002 -2.718907876847820E-003
  0.579832173307922      -0.123592415440018       0.485419014297712     
 -0.193935380600484       0.755316029232784      -1.793719643876535E-002
 -0.908960822837260      -0.176309525066980      -5.940377256150526E-002
  0.400579239345874       -1.99333121671118       0.425156371178124     
  0.195165488603824      -0.100712912446676       0.288407593476121     
 -0.264620392950910      -0.371922650363311       0.243838136125615     
  8.898886324237038E-002  9.979976379192490E-002 -0.144642883255061     
 -0.619612936284178      -0.150465134136380      -0.631544704869362     
  0.398054207685607       0.374636682908373       6.077177120522505E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.34287736485645       -21.5813194932991       -6.75127568373907     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.74145807981075       -6.07083075216049       -6.32817470772292     
**************************************************
     Configuration num.    190
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.352441198634539E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83569463702918      -4.909542666693269E-002 -0.114456906032492     
  2.674532811745664E-012   7.84459777758289      -9.639615968229420E-002
 -1.236784941676012E-012  5.050408251712421E-012   7.85558589737636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.651382100487963        2.25343946039377        6.78852203554765     
   4.50035513742646        2.40701041031572        2.92865951860610     
  0.655836985908508        6.12204747789633        6.77999491638745     
   4.51444692664602        6.34552920010232        2.66820312534424     
   4.70357728035831        6.39806422442165        6.64680004603713     
  0.723909345395074        6.24549099504230        2.83916193366477     
   4.72661013854481        2.51162817787488        6.78695459985174     
  0.749067431090689        2.42357791902325        2.90130429913699     
   6.51157141526236       0.271539328793417        4.68539963559405     
   2.62136499595520       0.392346356681534       0.818085831630275     
   2.62914018759582       0.417525268610793        4.82713258922537     
   6.55170954129066       0.439558077109541       0.860335237554636     
   6.51815045015956        4.24483031468661        4.72894763690132     
   2.65367582064747        4.32245158929128       0.789571136996523     
   2.64227870855974        4.36724999935586        4.82148915308341     
   6.53863498731528        4.28571676331648       0.821716514638838     
   6.44378887006829       0.759025541658466        6.70282689358470     
   2.77900297746964       0.673274859262196        2.80746222015128     
   2.39927969122076       8.921738807056219E-002   6.66467023707653     
   6.45595718632049       0.120761669512948        2.76730133479977     
  0.670801033088954       0.378253832908786        4.69379378225516     
   4.56189344143437       5.066400540151995E-002  0.773388046518782     
   4.53272353299846       0.397402231886623        4.76036716009081     
  0.605923587575104       0.666209338963002        1.06816345625810     
   2.50904979911848        4.49365641349155        6.72741748234553     
   6.58399708929598        4.71568806445637        2.83376805927495     
   6.59506438047105        3.89774443837029        6.73092421113234     
   2.65555293617747        4.27091905052449        2.82298581144942     
   4.53170617589478        4.15075354084182        4.82213031542250     
  0.608642312669741        4.01329442093920        1.02975555826948     
  0.629316439743838        4.42167360758897        4.88746691221016     
   4.57185264899574        4.60638430977588       0.849658724821062     
   2.51873345181981        2.38692550027165        5.01225482410796     
   6.12268750584705        2.36660787332783        1.13998943950394     
   2.77669421761673        6.39306561037178        4.63150872979779     
   6.81075109977248        6.34885067075630       0.508911253141511     
   6.45200499936555        6.21879996046567        5.05653938157595     
   2.29536778210933        6.27311336774101       0.969180238556627     
   2.81701557418082        2.30888199417416       0.483226608280310     
   6.57841563458399        2.30211539472392        4.51610112253747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.945018519575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248834185228699       0.298549490020762      -0.191324164110863     
  5.598861329350731E-002 -2.006692905288272E-002 -1.204368495496027E-002
  2.394971885705156E-002  0.382577840295805      -0.230120934731696     
 -6.663969605233890E-002 -0.187227399467510       0.210977904993436     
 -0.688942641371001      -0.341522680740994       0.188354897057153     
 -0.210397126861778       0.180788778143826      -1.365668053688907E-002
 -0.867166214309833      -0.873206016031799      -0.312934146577640     
 -0.172456554664571      -0.219250059240012       0.389720552096161     
  0.279560804218099        1.79250252385466       0.850773468601599     
 -0.536419735148001      -2.865650606921197E-002  0.170432326598770     
 -0.575253298804117       0.699426675160123      -0.888836367071013     
  -1.05960314132738      -0.527501099824044      -0.276897424624345     
  0.113705563836562       0.682682660295023       0.229009317807907     
 -0.924659670066233      -0.412006863046566       0.840174150741713     
 -0.847154337587110      -0.101717858551261      -0.326935190589420     
 -0.410882427014979       0.732882358077460       0.746079216598091     
  0.442472783302121      -0.679738775642852       0.273657039926186     
 -0.272469414002650      -9.980199747765520E-002 -0.254056999433203     
  0.177717762689553       0.274451326667983        2.10010713878664     
  1.286443357604598E-002 -0.306776223715566       0.153621183253273     
 -0.540880043735313      -0.211962994664092      -6.300699344365798E-002
 -5.083582481269581E-002  0.301060802617622       1.845319824259906E-003
   1.08762032635182       0.354728881065924       0.313428493410030     
   1.07119252886205       0.451153347193078      -0.398567663091275     
  0.334938744254769       0.255920388877507       0.367303623467627     
 -0.454203950277377      -0.176667735653704      -0.739889140532686     
  0.342207499369307       0.681116972049966      -6.146619726107796E-002
  2.368416505326053E-002 -0.394130738150812      -0.147470594041987     
   1.14387458538302       0.218529786931956      -4.623441514724237E-002
  0.755194013859736       6.820228040592610E-002 -0.499539722572738     
  0.301030037207378      -6.704149585002061E-003 -0.462954087624393     
  0.432512368660973       3.521741027927944E-002 -0.524496154423388     
 -5.142412557772468E-002  0.206873194030833      -7.534154258861479E-002
  0.444314793218769       8.763568263746635E-002 -0.208259795998541     
 -7.274737420234330E-002  -2.27113251735190      -0.830237510507059     
 -0.139419418627741       -1.04584996414657      -9.504851547803844E-002
  0.300377764575253      -0.107084745307006      -6.417428620621786E-002
  0.214903167092108       0.113293479840617       1.175615549962624E-002
  3.216784321571437E-002  0.555307784102948       0.484748588276044     
  9.617939916775511E-002 -0.363729653449001      -0.609977712448454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.33218332128995       -11.4739345024335       -8.63613365608660     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.20919012483902        8.87204304677913       -1.08262287866939     
**************************************************
     Configuration num.    191
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.352441198634539E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83238024971607       5.450896414956996E-002 -0.158377949762150     
  2.732533238266902E-012   7.88684869718051       4.634180365471000E-002
 -1.360463298725461E-012  5.167326105059976E-012   7.82840703164086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.559749048235546        2.40738206882400        6.99062122024075     
   4.63062982966682        2.29351901269074        2.83885444888629     
  0.408628468325389        6.22637268399016        6.72564007175740     
   4.38737870621000        6.23483528168510        2.92480323308524     
   4.21463381051716        6.11178153455424        6.56477876761609     
  0.506495174145462        6.17936581465665        2.95956079636522     
   4.53171081297801        2.19569327879392        6.94223541324494     
  0.678597776640896        2.16287556858267        3.08220114851205     
   6.43169411379358       0.349835673325179        4.77964987339699     
   2.52986279539218       0.276077531099394       0.915958821261145     
   2.52171340464941       0.375176834138541        4.80840067148421     
   6.47348360398824       0.351284546389684       0.848311779140005     
   6.45007486611772        4.18910541331962        4.77237401125117     
   2.53581473607714        4.25768144780264       0.937296814173212     
   2.46032108213557        4.20408761124597        4.83011481235316     
   6.43584120586194        4.41700049439455       0.896957722983820     
   6.64734348638685       0.642859773454044        6.71323167399620     
   2.89311696552266       0.404677827437385        2.79806858192823     
   2.30375764705620       0.178005519071852        6.75198652533313     
   6.46680306826048        7.91897300282036        2.86177014479952     
  0.503917071596884       4.484184100647357E-002   4.71499197074891     
   4.49638050397680       0.117632255273280       0.703673610189378     
   4.47331996641187       0.538672824971705        5.08188647553798     
  0.547374545587423       0.566591519764640        1.11089458316774     
   2.20036541942879        4.52179410184847        6.81069138365873     
   6.29083407010642        4.45475907512017        2.85482631778669     
   6.62098576799964        4.12101146092571        6.78948858711990     
   2.75571409598086        4.00719150845464        2.85126393951036     
   4.40016552867996        3.91177115976460        4.94527483867009     
  0.494695508872078        3.98422792103879        1.25299253825635     
  0.476398981897170        4.48681255457941        4.70144374825188     
   4.44618752689978        4.51897187868569       0.666000135314754     
   2.02406196931178        2.33399963000191        5.00019323802185     
   6.21093966126402        2.41057157061129       0.990983359087172     
   2.69726028029122        6.20522067721477        4.69404618248205     
   6.86759724515239        6.35637998204604       0.758378435991371     
   6.15010324875281        6.21355491185290        5.02939714268607     
   2.37544932036159        6.15762232134553        1.23149640714297     
   2.70028411804550        2.29938936222686       0.726892906541581     
   6.50786931946143        2.22415617047776        4.48457161348880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.003518228277     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.202878227398508      -0.618892688135098       0.381049912072118     
 -0.465451534891203      -7.954826396723132E-003  5.772710153833999E-002
  0.304611067100810       0.292467187815498       3.304765539081071E-002
  0.426274230132597      -6.526622358903776E-002 -0.391459853801458     
  0.598090990546178       0.494235199374377       0.824263853746559     
  0.219477091004616       9.939346570057768E-002 -0.278545840704851     
  0.153470979480871       0.405813050178780      -0.467444792947588     
 -0.726148443840383       0.346080781351521       -1.22507045072795     
 -0.564951459985360      -0.811764331352202      -8.468805821080241E-002
 -0.269065755929132       8.701172312110091E-002 -0.953640420589379     
 -0.461820819553984      -0.786167190036555       0.497576505959850     
 -0.197352199711929       0.356430472771484      -7.962324965807656E-003
  -1.49817258345003       0.645067420410967       0.614554915665509     
 -0.966918876035419      -5.044706569405748E-002  4.842496849451329E-002
 -1.346454894356357E-002  0.645298196081287      -0.111212967650115     
 -0.239550999071104      -0.943499904936084      -0.222763347224348     
 -0.125469635660318      -0.108804673786709       0.303326919532977     
 -0.354234569245976       0.561474477878499        1.49940302930159     
 -9.015573991630224E-002 -0.266666031524825       0.292713604931211     
  -1.04500692995782       0.299343417691572      -0.287348940408158     
   1.14851175567357       5.438239089127904E-002 -0.171736920361585     
  9.189909799409612E-002 -0.208758896727738      -0.158214862016917     
 -0.263981044624635      -0.108835180247983      -0.480126803309248     
   1.20231422277258       6.838017385759622E-002  0.181678729132460     
  0.166501810272165      -0.342585484181721      -0.157844015703947     
 -0.528661608104552       0.181585548959348      -0.318464203061855     
 -0.263080153055751       0.296548710968806      -0.771812609623248     
 -8.188028812389636E-003 -0.125589262946079       0.803738895596549     
  0.330368924911961       6.574279365973507E-002  0.449998458792869     
   1.28679056230310       0.135671378941211       3.467472702477010E-002
   1.13514917283732      -2.364075349108618E-002  0.185467551821214     
  0.483221588223259       8.693995291867397E-002  5.931744901007784E-002
  0.781266578483387       -1.03815655427470       0.337086124289838     
 -0.299827784386846      -0.638497501425090       0.259358244940487     
 -0.141142187718950       0.365140822454222      -0.392892316354030     
 -0.342162361107846      -0.959708113001367      -0.239879872856882     
  9.974464382136160E-003 -0.101926002806725       9.883055356877388E-002
 -0.320202510883539        1.13393716367869      -7.739876086593610E-002
 -2.041005744747042E-002 -0.524684764212547      -8.963030167683413E-002
  0.668437490145675        1.10724281787390      -7.380809932892547E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6057875241181       -22.0412275623638       -4.50769658791124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.37338863935998       -4.88431112534120        18.0516084896306     
**************************************************
     Configuration num.    192
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.352441198634539E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83173126997735       5.345874956877936E-002 -0.139879901209097     
  2.735319565032681E-012   7.89121088654390       5.483143453907219E-002
 -1.367274326498422E-012  5.179949551943835E-012   7.83330379373155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.543381385598008        2.39578226584954        6.99952494568112     
   4.62726692734302        2.30274095508617        2.85436843409328     
  0.394608248107253        6.21787533658040        6.73215278267807     
   4.38996969920568        6.22197216303625        2.94179102662558     
   4.20793195295043        6.12418292840429        6.58145477826235     
  0.524500516552430        6.18056023554767        2.98515912928313     
   4.53228139470585        2.21206593008262        6.97042369763295     
  0.687033468819680        2.16273598950971        3.08157230808645     
   6.43397263587139       0.351789920910176        4.79427672665626     
   2.51357810710797       0.280155136338608       0.919920350906267     
   2.51436361946296       0.375236454483171        4.82764158230924     
   6.46949460561586       0.346763336091338       0.865086837548889     
   6.43559696588057        4.18069739461597        4.79556768717239     
   2.53573407625609        4.24888818389254       0.955083725916605     
   2.46350511269208        4.20600037348210        4.83421041799739     
   6.43621372420044        4.41871149957373       0.920601538326640     
   6.63971524611388       0.633255301003519        6.77351679209422     
   2.88213454961143       0.411005980488704        2.79998771859225     
   2.27538594090867       0.180495381850971        6.75150820403802     
   6.46538422892955        7.91328170859643        2.87465733285980     
  0.539566336379526       3.844789479195220E-002   4.69436141704962     
   4.48089538206222       0.123390571175044       0.685890985986593     
   4.47699791134054       0.540391165765138        5.08392651223680     
  0.568004154548812       0.587372392158488        1.09114422400986     
   2.18997154547645        4.51549184623844        6.83439858415111     
   6.28627525371542        4.46529855182703        2.85013022859669     
   6.60856688835058        4.13209718786675        6.79351614826099     
   2.71058424559679        3.98563329496601        2.87497378902478     
   4.38959875247573        3.89682589109342        4.99050358392835     
  0.512312206088498        4.00765946558107        1.27875166920696     
  0.471306828430795        4.46696738155753        4.68859250747473     
   4.45118299684348        4.51958394592513       0.714138182814862     
   1.96231372042767        2.33175392616584        5.03690040455753     
   6.22791504933112        2.40234250000087        1.03230395846670     
   2.69800701627561        6.18859510057439        4.68908736318380     
   6.87272231469222        6.33369902786120       0.788606244860753     
   6.13321620278601        6.17201823579867        5.08202773644434     
   2.35950408499049        6.13622590592618        1.22874602886257     
   2.72368588090453        2.28985014027286       0.769607992757900     
   6.47683743155111        2.22284105974734        4.49556330752936     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.010600066093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.192807833868666      -0.470837596367291       0.521539420018782     
 -0.535386326621415      -0.106264622174625      -1.624873847510797E-003
  0.331332310527942       0.267014622537739       6.972732185660205E-002
  0.402783648492906       0.104341536174002      -0.473801191187776     
  0.488482009133433       0.428701703853425       0.959650059032779     
  0.131589562489423       4.328096044080770E-002 -0.473506869512309     
  0.190330640847113       0.278699077927523      -0.462933514587113     
 -0.784377963474778       0.368481815119473       -1.22942410442275     
 -0.435154125412500       -1.04872100361995       5.534323320524364E-002
 -1.229024103404945E-003 -9.101835772186684E-002 -0.974657391529085     
 -0.322226752535138      -0.707230995723771       0.235362440609938     
  1.497913057920296E-002  0.123480584467247       0.185042949595631     
  -1.21780497783896       0.679630482492614       0.379661207480726     
  -1.10133539199586      -4.209491920474107E-002 -1.523236433214462E-002
 -0.405592047950043       0.244625287688736       0.293178212571596     
  1.718396340934470E-002  -1.10896810562534      -0.475593789986603     
 -0.151164339291065      -9.705181042916119E-002 -0.525956848555210     
 -0.286007164743884       0.434639968567360        1.52251627889178     
  2.290464914377490E-003 -0.295872046618243       0.503938138277498     
  -1.00084127141280       0.291158844575415       5.562296633227315E-002
  0.442337653551388       0.116992735162423      -7.692545180768348E-002
  0.272057506112074      -0.342324430438596      -6.253901256695349E-002
 -0.322062677630943      -0.133332472108407      -0.372749552411057     
  0.600261634987404      -3.910291398591235E-002  0.299234044363831     
  0.243383850745529      -0.345027268907627      -0.281439140520446     
 -0.593553448277366       0.122582414695471       0.271278074535938     
 -0.199330194345490       7.904316495903374E-002 -0.416114625453913     
  0.191753655722975      -0.101843167609269       0.752267116848810     
  0.284836461141893       9.224600279909552E-002  0.294708219749211     
  0.945923503305476      -4.447755784672496E-003 -0.140767650570089     
   1.01199993898887       1.486821397529509E-002  0.241444326058135     
  0.475890917246757       0.115653647868282      -5.758646183697065E-002
   1.16178897421198      -0.941722768489898       0.171501895926270     
 -0.302922953146659      -0.548314165422991       0.126717195527611     
 -7.002203025174802E-002  0.564161604284450      -0.294929410162196     
 -0.353813067195840      -0.415054847245319      -0.232474652965593     
  0.144246696980232       0.384383831969298      -0.134400670365987     
 -0.227555744489246        1.51849888367446       1.692493521029400E-003
 -6.094876971909147E-002 -0.470838735693029      -0.213501531700000     
  0.832240971509118        1.03471818904064      -2.462217422702366E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4370138982684       -24.2089991038225       -5.24508364980530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.66311813504916       -6.45034617968433        14.3424564448283     
**************************************************
     Configuration num.    193
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.413425808627398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83201240548689       5.204853893651951E-002 -0.120782627286521     
  2.735091503439374E-012   7.89359029878601       6.312112268119278E-002
 -1.372867396447702E-012  5.183141604034181E-012   7.83850231206947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.527001104885179        2.38203362299741        7.01018414218828     
   4.62266025532120        2.31072483691174        2.87073469930732     
  0.379971992129800        6.20824653583003        6.73880767026162     
   4.39382196338377        6.20822610385261        2.95754412808037     
   4.20323357053487        6.13672803645539        6.60085291099697     
  0.542816701568569        6.18014319093800        3.00932039550287     
   4.53437458410808        2.22945970329203        6.99673271712071     
  0.693755114339368        2.16090006436356        3.07776129381652     
   6.43619575684521       0.351493027913972        4.81046675343407     
   2.49713893512134       0.282801332003918       0.922973587994826     
   2.50755697564413       0.372062260655467        4.84762349675129     
   6.46624882362939       0.343230127179088       0.883112804376330     
   6.41706157883131        4.17202734794094        4.82077837291656     
   2.53333926810929        4.23970786207633       0.974562318426698     
   2.46605737820667        4.20757230713371        4.83933005001060     
   6.43804813836693        4.41622367273979       0.943176595373249     
   6.63001514797372       0.621001752874788        6.82551731618849     
   2.86574500655445       0.424458158505081        2.82492997425130     
   2.24657398316935       0.178256768073312        6.75812009962527     
   6.44976586268460        7.91057316120034        2.88987145845478     
  0.580966038374045       3.215820369800581E-002   4.67521492773082     
   4.47388330135968       0.124627261346073       0.666476701648494     
   4.47788056526365       0.539793768115911        5.08087371155336     
  0.595159025049989       0.609154710596857        1.07700641286948     
   2.18221494557605        4.50503027386643        6.85241204355594     
   6.27370262022863        4.47853368538881        2.84671124780628     
   6.59510176806380        4.14177773059198        6.79454547622137     
   2.66480247360628        3.96124498527820        2.90862109159126     
   4.38823941906072        3.88054673447242        5.03723954776768     
  0.544904717516616        4.03107596957266        1.30032053998609     
  0.477657237968978        4.44389734978232        4.67915654110354     
   4.45923144462186        4.52116160252759       0.761564872836294     
   1.91763413820537        2.31634776757091        5.07549478710637     
   6.24255920950190        2.38475752678827        1.07534171673381     
   2.69779252267130        6.17890499771129        4.67991151333115     
   6.87185090223665        6.30522453244129       0.813228652509729     
   6.11940014442501        6.13516103447912        5.13172161694661     
   2.34048485019607        6.13504714861864        1.22631168662307     
   2.74310336854592        2.27674866044751       0.808565948095626     
   6.45916824892307        2.23275119378509        4.50648201143437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.984210456736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189736712531737      -0.289723294634674       0.588765862589442     
 -0.608945776172794      -0.198599531531902      -1.978561855460741E-003
  0.393581740891944       0.210791623182163       7.970998994743146E-002
  0.359291653755060       0.273834419808261      -0.550301957741750     
  0.357492721922462       0.351367998211755        1.05392426741079     
  2.253446266273498E-002 -2.468105284312902E-002 -0.625589644541613     
  0.181990976428908       0.152445953438071      -0.465848309283539     
 -0.769852113369437       0.406879968483606       -1.10857094170265     
 -0.348089426654241       -1.05178950229960       5.873394570784964E-002
  0.533545911471216      -0.205487153340802      -0.705396552859733     
 -7.941443577448232E-002 -0.544524919182718       3.702244060227450E-002
  0.202576436418812      -0.146080499798245       0.359775447738179     
 -0.720968690727976       0.773063968660547       9.240600061913026E-002
  -1.13377146499659       8.479400245147156E-002 -6.317940910742327E-002
 -0.681507517660665      -0.211970077349526       0.798764332480687     
  0.319170473984974       -1.30078756600784      -0.722465777677964     
 -0.122088434796325      -6.114546936242242E-002  -1.19784831737707     
 -0.252219101204927       0.307886843830477        1.08954479185419     
  8.372332650128400E-002 -0.348714346288719       0.674209502602262     
 -0.847416597347877       0.259565530586879       0.365664766268783     
 -0.370614502534524       0.122667499543794      -8.513889214499727E-003
  0.304782091547650      -0.426584897801810       5.881693227581995E-002
 -0.306773239929296      -0.127151387225942      -0.205086600028817     
 -0.183887140611031      -0.129510259986953       0.421751926277298     
  0.329459513711613      -0.307263254184710      -0.244620182010970     
 -0.579130325594625       5.223216083521950E-002  0.815496406300598     
 -9.625617939883230E-002 -0.166714569377971       2.884903266677045E-002
  0.419706278324504      -5.104732960736924E-002  0.405878354363193     
  0.134953070639100       0.164932138637215       0.127316124275022     
  0.336738748757972      -0.164677909310347      -0.279906903702988     
  0.615928489487182       5.684479193794785E-002  0.269052587056743     
  0.427983388844862       0.137399910769405      -0.159401473024894     
   1.48589327145236      -0.689129213877602      -5.971797277992840E-002
 -0.233427504417515      -0.361231113403023      -1.438903270618925E-002
  1.141974895238928E-002  0.600800005856115      -0.161331367046173     
 -0.394946359737799       0.166697221614833      -0.187469813218250     
  0.238392092725978       0.815522167793712      -0.357722994449799     
 -9.939996402136742E-002   1.46144203633500       4.948066573964573E-002
 -5.030576930379491E-002 -0.263463995614141      -0.287174121196028     
  0.928548326205083       0.670332672504055       3.013406736442453E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5248672871191       -25.7880092593719       -5.19345257865049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.74539242005387       -7.66882974341887        9.48759016596887     
**************************************************
     Configuration num.    194
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.413425808627398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83334620985294       5.031928405101035E-002 -0.101497314221514     
  2.733266654946201E-012   7.89479490800381       7.011253472852831E-002
 -1.367762540711586E-012  5.186225189012901E-012   7.84343163731818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.511386236727371        2.36636382854477        7.02160422510627     
   4.61667149721522        2.31719669223749        2.88702704781464     
  0.366402231611193        6.19738491873185        6.74400175467846     
   4.40009601491162        6.19348681660722        2.97093535949667     
   4.20023576690680        6.14891728901315        6.62175291986271     
  0.561448113892558        6.17942540707623        3.03247666063866     
   4.53833067821058        2.24750437347384        7.02024261896339     
  0.699326234298120        2.15838048356582        3.07026419340738     
   6.43842671662370       0.347997590615866        4.82611600028578     
   2.48270203119537       0.284019217697080       0.925279517952526     
   2.50164693451138       0.367441778315460        4.86678202924683     
   6.46415351921975       0.339102276100792       0.902297470326087     
   6.39546031469852        4.16469835195995        4.84545094012579     
   2.52848180997348        4.23105628499887       0.993732381600017     
   2.46647899430044        4.20862647277914        4.84643313321898     
   6.44202890871215        4.40989098539175       0.963785119734800     
   6.62013345596830       0.606370089914587        6.85909273381966     
   2.84649973403648       0.441781689545351        2.86720693248461     
   2.21819490747048       0.170024653722533        6.77645920044990     
   6.42079771701086        7.91023717533606        2.90829052819369     
  0.614005970802835       2.713322570859019E-002   4.65956209779312     
   4.47303262956125       0.119475934496190       0.649073839744214     
   4.47533077418344       0.537327904313888        5.07626714757796     
  0.615234002029817       0.629336013342844        1.06883656550354     
   2.18053267652394        4.48980946858957        6.86343778780254     
   6.25380467715860        4.49298105708714        2.85113069108017     
   6.58202499872935        4.14704778173968        6.79582801258164     
   2.62264709447020        3.93446427592743        2.94653709070420     
   4.39057059817822        3.86660587764057        5.08298285395082     
  0.583423618167461        4.05049339121670        1.31660066968553     
  0.490642542945235        4.41925167427282        4.67455855148052     
   4.47048742419698        4.52302577752558       0.806873455878350     
   1.89605421271313        2.29228178601866        5.11111468982208     
   6.25875345386940        2.35719805649751        1.11728972075161     
   2.69621291192950        6.17598739767352        4.66920247250082     
   6.86567222818781        6.27912573756893       0.834304390907113     
   6.11312232027556        6.11124209594435        5.17048255601355     
   2.31937759527379        6.15359178584728        1.22183660858515     
   2.75981940281121        2.26244257044389       0.844019199434935     
   6.45761515411712        2.24887706439602        4.51688376436292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.907321693692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188219877600181      -0.118128423608544       0.564613037212641     
 -0.630484646631661      -0.284678256996822       2.973312081136681E-002
  0.446845100961840       0.151202992220207       9.678584304383245E-002
  0.307645047621487       0.440865070627718      -0.608017397962673     
  0.264282730101941       0.274258497653934        1.09132393944098     
 -0.123001168430393      -9.364545048911389E-002 -0.754264763486446     
  0.171110310468526       1.708234564736625E-002 -0.441781520705250     
 -0.734982193653873       0.437669376510198      -0.887811350019228     
 -0.372153905422746      -0.873366869129053       3.635176223218584E-002
   1.09333452957292      -0.301644418110182      -0.300599561854994     
  0.191888945907316      -0.396319151491255       1.782049127245711E-002
  0.277282053825384      -0.375665889691597       0.388184371652927     
 -0.146331837892330       0.896905236814705      -0.180744814149819     
 -0.940754373828562       0.303700671664034      -0.124911821800963     
 -0.794478569106318      -0.583751905839110        1.31780602582216     
  0.518478869480686       -1.45203610825938      -0.868818369574626     
 -6.087159728793811E-002 -3.562393535859656E-002  -1.57666559745078     
 -0.222692249163557       0.220219198536803       0.423483738704475     
  0.167051821520875      -0.380675885575964       0.656775747822919     
 -0.634069124825684       0.202663027854252       0.606440690711702     
  -1.04572487354144       8.319042455540615E-002  4.836167112094705E-002
  0.241910368909609      -0.426704914475385       0.174729897229260     
 -0.242864953966906      -9.335100211899615E-002 -3.438128840352684E-002
 -0.853923983663432      -0.200248651592185       0.514798538050053     
  0.376969571262332      -0.230424901035184      -0.101619218181539     
 -0.481760115599019      -4.302045876056261E-002   1.16428257882512     
  1.923906089174743E-002 -0.369826068294280       0.475607914606672     
  0.658623357196320       1.952457104391440E-002 -0.104424787882091     
 -2.530570110069618E-002  0.264223066227493      -5.001583143220633E-002
 -0.370036876969268      -0.306133764365036      -0.364239692043629     
  0.106962329570124       0.121821612506944       0.286244428269749     
  0.292409580059908       0.136495278482257      -0.245473184778036     
   1.65104857049456      -0.392663270974620      -0.280325190980187     
 -0.161327345564125      -7.360281836155554E-002 -0.140445445929807     
  7.502546424603786E-002  0.512136771957483      -1.408128501513725E-002
 -0.402003882719135       0.610647301002612      -0.133596884096793     
  0.261622192483021        1.11951265463579      -0.492428262195521     
  3.404093190000305E-002   1.06764681261656       8.117982747098686E-002
 -2.741748697779017E-002  4.466123465582082E-003 -0.326551571522845     
  0.923004870312201       0.142492519536520       5.238235349159016E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5260560976040       -27.7914225681855       -5.33775635232629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.81456023886721       -8.17268167633206        5.53961983740240     
**************************************************
     Configuration num.    195
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.413425808627398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83514553324181       4.772125469245569E-002 -8.153510581940045E-002
  2.731639082473499E-012   7.89590974309407       7.553864818018796E-002
 -1.368302169096591E-012  5.192257205416141E-012   7.84897372825316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.495530749223139        2.35038341712791        7.03450231752824     
   4.60979107353194        2.32177891723422        2.90335507346513     
  0.352944644052842        6.18738340442658        6.74889240248498     
   4.40759957238410        6.17893745306734        2.98118635806954     
   4.19846111592008        6.16088590259445        6.64501710964809     
  0.579632771635100        6.17811229835580        3.05373018792947     
   4.54368226100107        2.26611245464817        7.04331038125311     
  0.702567309875385        2.15629316369673        3.06100884412573     
   6.43985794261694       0.341757968067938        4.84298761488869     
   2.47120308437682       0.283968137353753       0.928133663081322     
   2.49668182865038       0.361916679538981        4.88556545213555     
   6.46327376615592       0.333455692500799       0.922899678445704     
   6.37336528986722        4.15915745874036        4.87019738364590     
   2.52176980492883        4.22349725532225        1.01220653702133     
   2.46476220053256        4.20737782241539        4.85736478127850     
   6.44726522751927        4.39874855529700       0.983206328478254     
   6.61043784079985       0.591082962678018        6.86941057233869     
   2.82410951432933       0.464732547032091        2.91768474774902     
   2.19065204378746       0.156595895005186        6.80379626208921     
   6.38557794799637        7.91460713946310        2.93525247787592     
  0.630895266722523       2.100934735098061E-002   4.64692232877614     
   4.47590018940278       0.107166360247496       0.634555630109019     
   4.46992285978636       0.535260355723307        5.07280735856568     
  0.620543141933803       0.646188871043146        1.07033554265779     
   2.18746952303354        4.47277868101539        6.87308396977059     
   6.23169961908993        4.50511010775273        2.87114175816477     
   6.57007280958876        4.14520950283459        6.80622135111038     
   2.59159258040829        3.90655278303840        2.98326580338009     
   4.39211477593302        3.85492655935144        5.12705898869179     
  0.614143236817206        4.06375822111716        1.32543488872657     
  0.502010635705852        4.39503576118061        4.67515535487433     
   4.48537538454069        4.52680047627970       0.851954262459845     
   1.89963426391053        2.26329221191318        5.14287450081863     
   6.27353469607405        2.32811519997939        1.15581020365056     
   2.69650502459402        6.17714101925742        4.65743990403242     
   6.85787952467217        6.26187047409895       0.850188768350364     
   6.11373170753563        6.10321487899295        5.19952138965186     
   2.29780647418707        6.18857101857101        1.21576834505711     
   2.77585101827840        2.24696292600998       0.874880379726934     
   6.47173237041328        2.26544852656065        4.52988558117161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.847456699375     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.224841032053300      -1.519985522492815E-002  0.454160030593941     
 -0.599989859729171      -0.372873957601978       8.591349882371607E-002
  0.500324079811761       0.116259931437488       0.111944289577599     
  0.254290280278973       0.615252079001141      -0.650643232332767     
  0.213966186632672       0.227860793200383        1.08189499839521     
 -0.277770842822319      -0.138174033842095      -0.857187117880312     
  0.144838162925725      -0.144806629193023      -0.394936783311315     
 -0.684174538428961       0.426406530476483      -0.615334416855323     
 -0.477527519730626      -0.619915416706362      -1.232143085994824E-002
   1.43055279815299      -0.350552315468932       5.006770587627801E-002
  0.390283116952459      -0.331818517941325       8.952788043823617E-002
  0.269112568454040      -0.549331421833245       0.216040628818774     
  0.319976294524520        1.02914195786106      -0.358828775343881     
 -0.524107110810723       0.549387943989938      -0.213804977295436     
 -0.745098699862522      -0.800865591226901        1.72641465723038     
  0.564495697704386       -1.41355133945647      -0.764762971802164     
  1.466512665144822E-002 -3.063195572240653E-002  -1.40354141922144     
 -0.166602226829768       0.150198709953433      -0.231504553694780     
  0.227003322957993      -0.387700844948381       0.474296577140726     
 -0.441467984411803       0.124530656254443       0.553371011138295     
  -1.44256999440062       5.131430597199051E-002  0.137358410104294     
  0.140522648374201      -0.366077089183660       0.277980847269156     
 -0.150424818538715      -4.446966632413742E-002  0.131552945305732     
  -1.19542810084493      -0.250165977379223       0.545084260201877     
  0.361063170338613      -0.138924989455325       3.806201556828880E-002
 -0.314406120098921      -0.146059692184777        1.19561381138521     
  0.110825376029260      -0.487570340433890       0.771517455888861     
  0.835260510825893       0.116413696358400      -0.579836548805760     
 -0.152088070973714       0.368870844053401      -0.221335744717385     
 -0.945090808194493      -0.398796136705432      -0.407152519099455     
 -0.283147185136399       0.210598832126181       0.299723809963961     
  2.969051388400322E-002  8.702737493783001E-002 -0.319259000984196     
   1.59168289019460      -6.454091199931235E-002 -0.400575936626435     
 -0.137718619268993       0.226748670883934      -0.230729176045983     
  8.585446715465447E-002  0.329836861885883       0.154555804528438     
 -0.358337125312790       0.790971488918284      -5.662196092262441E-002
  0.232289227025660        1.23767080443158      -0.527168521832577     
  0.141509788446059       0.418338101508705       0.130867464761356     
 -2.390911209470736E-002  0.344327927852381      -0.348122046575946     
  0.833470827440851      -0.372600152448661       5.983004694808082E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3711315842952       -28.7792850546052       -8.06739120899569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.71059936657015       -7.67100142325184        2.28209693999286     
**************************************************
     Configuration num.    196
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.413425808627398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83623183663027       4.506677396433460E-002 -6.149521976831992E-002
  2.755066595482513E-012   7.89583885219458       8.133363280706118E-002
 -1.411765569434134E-012  5.218641133232852E-012   7.85572639369793     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.480137043074877        2.33348816066768        7.04996378250409     
   4.60108456078941        2.32692418653526        2.92119148483681     
  0.341288919687752        6.17650093271767        6.75318490710505     
   4.41484105395030        6.16482770755836        2.99008026053172     
   4.19775405835308        6.17315837989420        6.67312769332065     
  0.596567967462808        6.17480426628194        3.07360874321829     
   4.54911843351926        2.28521137923377        7.06558592669445     
  0.702488616889388        2.15605115221449        3.05093326477714     
   6.44011372811831       0.334430729086937        4.86150262314953     
   2.46298776056498       0.283059834332401       0.930925435041244     
   2.49245427984060       0.355342773865267        4.90490664029199     
   6.46224590658749       0.327812494850221       0.943962519729901     
   6.35151734605716        4.15639991688420        4.89497111537630     
   2.51422406712742        4.21609723991858        1.03157656860232     
   2.46081506869828        4.20290065788607        4.87353954211383     
   6.45249462109594        4.38271568706809        1.00218745576398     
   6.59836460582573       0.574027379523521        6.85820947511961     
   2.79602293706389       0.488851661322438        2.96839595025695     
   2.16721256537983       0.138789742927552        6.83924920357950     
   6.34365593334530        7.91750712008622        2.97053262758501     
  0.626298173931451       1.271008969096801E-002   4.63758318076112     
   4.47995662160683       8.974515015140304E-002  0.620499232615520     
   4.46280514978139       0.535817312611360        5.07394668987597     
  0.604352055827042       0.662057502442373        1.07945638594711     
   2.20180018866499        4.45383333982205        6.88505544496991     
   6.20653838309866        4.51404284723544        2.91042847574616     
   6.55944199961563        4.13490315322137        6.83050320628918     
   2.57227790776367        3.88027888007424        3.01049974032448     
   4.38916412869308        3.84809413077409        5.16802457060993     
  0.630603127179144        4.07316490734492        1.32951645606852     
  0.507335351944308        4.37429452323583        4.68009722251957     
   4.49857671194496        4.52818109388861       0.894007423422304     
   1.92557043022882        2.23269158253493        5.17230681365120     
   6.28429374760155        2.30128328466903        1.19084597436531     
   2.69716794837393        6.17943868018320        4.65169950364176     
   6.84695754928774        6.26140855990007       0.864848619822007     
   6.11725120818130        6.11193557031199        5.22178531028194     
   2.27598507475652        6.22944096507869        1.21096570665381     
   2.79168064836778        2.23705635192948       0.899090947714035     
   6.49743913258890        2.27741747755185        4.54526095148555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.900274413507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306839672771857       1.838582871570161E-002  0.260271218818680     
 -0.545630888981094      -0.473380491992217       0.163252686157724     
  0.530973843502918       0.120789358235232       0.131017508091813     
  0.182090207883044       0.798739125823573      -0.649479541927036     
  0.197019779300238       0.190484924230431        1.02649383834226     
 -0.429369760356211      -0.135911965229466      -0.930439445921824     
  0.104734145065919      -0.326121723888614      -0.355879723733664     
 -0.612473792308220       0.376818707128991      -0.322262208371589     
 -0.616463068635604      -0.395368898375883      -0.141416549457077     
   1.46150619649813      -0.259092531449611       0.410888215300984     
  0.405658549602565      -0.377926267703688       0.168656154598650     
  8.607094022983579E-002 -0.643075955137781      -3.110932465766376E-002
  0.639727460926210        1.09044215332584      -0.389711773449360     
 -4.065774380105031E-002  0.752354479232016      -0.363217868262309     
 -0.605536196063123      -0.891595537031402        1.89477033433996     
  0.507622144608980       -1.18943676421523      -0.420524697112153     
  0.174586567000253       3.752677149105621E-002 -0.692463532199972     
 -0.128550552096666       7.632193251210956E-002 -0.757792153580062     
  0.278548306346831      -0.330264725265183       0.126392010152672     
 -0.336157676036787      -1.046208201590782E-003  0.183730942983728     
  -1.46107069812194       5.490063534461009E-002  0.280714080666853     
  7.323872008862209E-002 -0.236500697529232       0.296061007385071     
 -6.674589137234573E-002  2.720588699537811E-002  0.248327182640910     
  -1.07354514856554      -0.272368728528761       0.500601135882315     
  0.284552567959760      -4.507994123907757E-002  0.128177055194016     
 -7.611281043362828E-002 -0.240003287642483       0.858207712330325     
  0.129335483250843      -0.475743770668679       0.845387396409604     
  0.926002143457248       0.217133983694580      -0.768024137688691     
 -0.134555047884334       0.458650713344103      -0.371662421927368     
  -1.31292133257796      -0.449772039651015      -0.435618698801787     
 -0.550426484288393       0.277082021554372       0.319112537936953     
 -0.267992961340085       1.929747803588963E-002 -0.391510119164185     
   1.34632867673173       0.277223396936302      -0.397402737042049     
 -0.136493550760086       0.395417477000713      -0.294686438113076     
  4.680727021135692E-002  0.143864242372032       0.301287399173535     
 -0.301280593531307       0.726599894415525       4.388171122660185E-002
  0.194783543836908        1.11377259545026      -0.461172235367236     
  0.204270476840727      -0.253095933532877       0.201307166033847     
 -7.698986250214983E-002  0.512873110745794      -0.342462055744717     
  0.689587569936925      -0.688765149737886       0.125932802605267     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0537117531443       -29.2570319560353       -11.3804419619911     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35226364533284       -7.45367989742443       0.336926034592821     
**************************************************
     Configuration num.    197
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.413425808627398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84700196382885      -9.439800611763635E-002 -8.728377435477715E-002
  2.776195755992607E-012   7.91699847012180      -6.392935437836360E-002
 -8.536025786567762E-013  5.531687244151718E-012   7.82918592563806     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.378190678120137        2.30603694691328        7.01765964152550     
   4.38716721111813        2.05810957743985        3.01637385097041     
  0.425071916183329        6.06061078501502        6.89854217314287     
   4.31233699902934        6.11568439359820        2.82750109452715     
   4.27201086226189        6.03316007703582        6.69781858848477     
  0.152271572662195        6.12771012364026        2.79610111208078     
   4.27898957264214        2.00472475040184        6.96265818323836     
  0.375810788019634        2.20030032705444        3.18573251079535     
   6.35904376647228       0.113745001045938        4.93820649449214     
   2.33893274753679       0.211141886174025       0.988286964889251     
   2.38907292153768       0.168799927958983        4.88653531540572     
   6.23637629878772       0.184941929808158       0.970132920939294     
   6.26303779780916        4.05128656535709        4.89465943549776     
   2.39987426042401        4.16634282631959       0.912661304864384     
   2.32710376894574        4.14295584200702        4.86107193540037     
   6.23004288416965        4.07807351621222       0.930578376785441     
   6.46410975684863       5.331025514064221E-002   6.86147588511499     
   2.61017922715991       0.296429678463798        2.97881348550786     
   2.26740834772299       8.391795056960276E-002   6.89693200360422     
   6.15197258068358       0.177110365710556        2.85700553338383     
  0.395110980724724        7.80891512792993        4.56831410306045     
   4.22582387669553        7.65121495733784       0.833644760479802     
   4.29659474806080       0.394038965628506        5.14149818361749     
  0.396947691078042       0.359787138540077        1.20536845946019     
   1.97847341476930        4.21640711521472        6.78721719021278     
   6.11008205170717        4.13526336077133        2.92999708456420     
   6.50837279792734        4.16745157865114        6.86390050750861     
   2.53122496663332        4.27226883942262        2.90923043315761     
   4.29228204717297        3.64987755485457        5.08217200836971     
  0.368097986570409        3.71020953442247        1.14025075331210     
  0.387951609690228        4.37409653129001        4.70206719822450     
   4.24137457257808        4.51370917645864       0.750772916717004     
   2.02897352789927        2.16000535724413        4.97281343968381     
   5.73135887707287        2.13853665090820        1.02901521613829     
   2.67933948645756        6.10371449955609        4.72694179899785     
   6.44024713404401        6.08192449842779       0.945067801305568     
   6.01936345185573        5.94998477048491        4.75243736608932     
   1.99035117464241        6.15203068577369       0.972527480924813     
   2.66098091879802        2.22304804440363       0.994552035839212     
   6.53419697761234        2.12044323518075        5.05939519877251     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.789236170527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.166602307095443      -0.789225683518351      -0.266660725691497     
 -0.522359697680640       0.418447727270716       0.462032155170659     
 -0.501164877678125       0.791762932651685      -0.337608528558452     
 -6.358417632150601E-002 -8.560389630492495E-002 -0.126727643081442     
  0.323134588154999       0.482050726832711      -6.046106322133723E-002
   1.01416088064667      -0.247578881062280       0.605181037886544     
 -0.176380077185411       0.224175306124482      -0.661653430979144     
 -3.757838778253524E-002 -0.153839805480639      -0.716929795321505     
  -1.25916105684429      -0.224030134524411      -0.603404607400332     
 -6.126400627061453E-002 -0.177330519851023       0.854619053726744     
  -1.00788507598839      -0.249260984962656       0.599369929501567     
  0.127588787274705      -0.763101647853943      -0.898367097241917     
  0.107821352300762       4.172099191623165E-002 -0.124230519115748     
  -1.76285453555329       8.256119061617959E-002   1.32261696617976     
  0.573529632430963      -0.123612419238428      -0.640021911137213     
 -0.392044570883332       0.157939379285190       0.704763022730492     
 -0.123600889766145       0.177725235305580      -0.161090569127098     
 -0.192778431896306      -3.567981669736532E-002 -0.618426491158366     
 -0.404373799443740       0.222753581660125      -0.592350452586060     
 -0.190107860423900       7.089662731014507E-002   1.87758114046058     
  0.646342167003710       0.123703305302348       0.424678739170772     
   1.05397792600904       0.481396776143653      -0.378800484109175     
   1.06226256709686      -0.149270912471573      -0.250679064613368     
 -0.554499194472071       0.857149493297980       0.118447395896924     
  0.817236493944817      -0.146922516079196       0.524063900349239     
 -0.181879005877660      -0.567733670321568      -0.440207880501767     
 -0.354106834953573      -0.282934047393617      -0.666958883110390     
  0.188263201808435      -0.684576547110644      -0.304022569399699     
 -1.358671419839662E-002  0.637733723020217       0.242107954847059     
 -0.293571582251630       0.515704975082445       0.475459462731785     
 -0.351988450464099       0.268364621209592      -0.142405795487701     
   1.44964294884583      -0.295788401842364      -0.149068304645742     
  7.549761839247718E-002 -0.221472594915509       0.231079258738926     
  0.954433542954490      -0.211809191283395      -0.434108846709093     
 -2.905317100413615E-002  0.205237425312321       0.564877595863851     
  0.167900424519006      -5.991078783677280E-002 -0.367232029310212     
 -0.281148121967216        1.64894546293325       0.246225300876360     
 -0.112577893031371      -0.360676609820621       0.145529713481627     
 -5.689744435934142E-002 -0.649083438221874      -0.157000670960057     
  0.191279568249258      -0.927855381931515      -0.304209574714855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8607955199925       -34.8032131147598       -12.3652176409027     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.72772398128063        7.50369968967233        10.3436254846341     
**************************************************
     Configuration num.    198
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.411521563337317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84990011922872      -8.966198498144252E-002 -0.103312698877729     
  2.776852439727064E-012   7.91854443001485      -7.092450336114255E-002
 -8.532483977047143E-013  5.524236095905087E-012   7.82594171125502     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.367003030386000        2.32131861233455        7.01992174904957     
   4.39079525015420        2.06542897815737        2.99521565887652     
  0.433295290101648        6.05973581193034        6.89182836357942     
   4.31243649016194        6.11727645414827        2.81040272478014     
   4.26570128666850        6.02927675942913        6.67568187498728     
  0.152854685531427        6.13271884905852        2.79851798165630     
   4.26688288101601        2.00510041526020        6.95323852086716     
  0.384518794774220        2.19948790370137        3.16480205523480     
   6.36203992804998       0.124892765976763        4.92051470167280     
   2.34301052413072       0.218351010899362       0.985293663978341     
   2.39317061277957       0.156285042900989        4.88502895477420     
   6.23240599438514       0.180246424193084       0.952029232647043     
   6.25807662670432        4.05330490269431        4.89271721619904     
   2.39314272349611        4.18378680420405       0.913129209527137     
   2.32287516042571        4.13507152674189        4.86548351718271     
   6.22264832926442        4.08487216888431       0.917902749628154     
   6.45912881082005       4.274122035665411E-002   6.83574784910794     
   2.60687498978553       0.255471363513010        2.94807254289613     
   2.27210824468344       8.758291567458834E-002   6.89272071707623     
   6.17066021383157       0.173300509321588        2.85521073463933     
  0.402067348842946        7.81858849867065        4.57232954998623     
   4.24261615604653        7.65111185635222       0.805875342867069     
   4.29322634965844       0.377895497129975        5.13444139322531     
  0.398091872425213       0.353699240627902        1.16422031867698     
   1.96599108167606        4.19782043545418        6.76384659781293     
   6.11814582568766        4.14615302443676        2.91003491516891     
   6.53136613278345        4.17509869281382        6.81223242791512     
   2.55973512919555        4.26295825724122        2.91993988567512     
   4.27412927818090        3.66044332837568        5.09137419934861     
  0.371660630505095        3.73223606332494        1.11825193402719     
  0.392354177017722        4.35069309582352        4.68327469575954     
   4.26873991321423        4.52442792076969       0.728729485663366     
   1.98988218771285        2.15990147334703        4.94420571108568     
   5.69042024971686        2.11946702905081        1.01678196112006     
   2.68992612929672        6.10992720423771        4.70812449740169     
   6.43351867138581        6.09203539614191       0.924378059744565     
   6.01406758856415        5.96483710259412        4.71216676588962     
   1.98364508522545        6.15597620228682       0.961189981549881     
   2.65831617395867        2.20023458392761        1.00500759795150     
   6.53085574539074        2.11674140170893        5.04337587263365     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.762187430810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173164154665986      -0.958144696727282      -0.365489837241006     
 -0.626529058336903       0.373645013629068       0.598167711254765     
 -0.593091338495885       0.849149981096121      -0.321224172854928     
 -1.786236870229661E-002 -7.639879008880839E-002 -0.136618194838157     
  0.411992945484456       0.537301926577852      -8.820077791847367E-002
  0.921457437830728      -0.251415858954800       0.558799505919387     
 -0.223680662553191       0.198895292754817      -0.679964803040095     
 -0.156505302528778      -0.135530010502010      -0.717522514073069     
  -1.23998202107018      -0.417085197612743      -0.619751249921887     
  1.248923559623440E-002 -0.439002898674456       0.752502808299349     
  -1.10161639276623      -3.015852660051010E-002  0.316057142464405     
  0.106921177085341      -0.745367078902283      -0.740201566818823     
  0.107375698811108       0.103653790856116      -0.711493359311970     
  -1.19361140317868      -0.315690322637098        1.17709932632441     
  0.644563076047451      -1.663691092092610E-002 -0.953453616900159     
 -0.265519792126142       0.130761884422928       0.347027855595219     
 -0.149950766923046       0.216686114134270       3.215382284534805E-002
 -0.169312156627937       0.106910183082709      -8.327479565687505E-002
 -0.352035065536759       0.228121843403305      -0.748152999025105     
 -0.169349209129677       0.138314361618306        1.50515984758450     
  0.512664699677986       7.346785693362347E-002  0.394904862975666     
  0.756719362111973       0.477265636392127      -0.325877717927459     
   1.16486419899770      -6.853446534551054E-003 -0.263692420039720     
 -0.553550522605564       0.900212346141455       0.200465772624764     
  0.873787560066716      -3.249140434676023E-002  0.968367714833124     
 -0.201466959060468      -0.647081239381599      -0.435978465032180     
 -0.452481449622656      -0.239203604742348       0.160581861617366     
  0.115085457391509      -0.680976919502774      -0.547198720274683     
  0.238745234951638       0.591711756055811       0.233333519241247     
 -0.291891680926524       0.495363925038373       0.627872676574311     
 -0.574678417435068       0.388170165737424      -0.190437219750315     
  0.695085861950954      -0.470406599812345      -5.909465160498908E-002
  0.306082612458030      -0.303605693079653       0.332724390504719     
   1.29592271717804       0.123139744815911      -0.483376560939350     
 -0.142590835846658      -4.143003571362185E-002  0.649232871214572     
  0.317302545196770      -0.225305025371542      -0.346083144788535     
 -0.180332006775240        1.37511589923622       0.332783934104128     
 -3.755107294220628E-002 -0.431330976073921       0.147767961836624     
 -9.267494513444097E-002 -0.106648823657228      -0.184981026790856     
  0.128186032916269      -0.729494251860439      -0.332843970596522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2092506095702       -36.5604987271335       -12.5410994050526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.49098122959151        8.72457130284990        14.8956442509895     
**************************************************
     Configuration num.    199
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.411521563337317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85108464002522      -8.555873842546448E-002 -0.117969785459348     
  2.776374366218137E-012   7.91854470652807      -7.627761852581225E-002
 -8.548566553976665E-013  5.527284715525412E-012   7.82505526015088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.355889689061083        2.33265438429776        7.02313687546441     
   4.39215400732308        2.07363712922515        2.97762867497142     
  0.440803711467140        6.05969595850418        6.88741994056258     
   4.31262653007032        6.11855181340089        2.79617696497891     
   4.25910135974898        6.02545542856347        6.65758223444239     
  0.156436250115326        6.13585442849543        2.80334498819318     
   4.25406049495828        2.00459787057300        6.94582522245800     
  0.393236470001658        2.19859766169751        3.14428990588678     
   6.36106462475585       0.134709421927249        4.90308819691738     
   2.34547979289780       0.224408687994165       0.984391198943317     
   2.39496850321600       0.143293816318279        4.88588830658559     
   6.22753476459192       0.171590812136486       0.934434504151637     
   6.25165918910982        4.05374492959497        4.89275218248976     
   2.38264162564078        4.19956589002862       0.918704924310376     
   2.31889194520918        4.12769562763755        4.87119987732506     
   6.21313554755579        4.09072525374252       0.910255622517459     
   6.45068380789230       3.311405465675546E-002   6.81516820893855     
   2.60217158700283       0.214004019995038        2.91876074055872     
   2.27116971022758       9.437663333125897E-002   6.87814864106962     
   6.18210505103955       0.171241795995195        2.87882629782938     
  0.415850037203598        7.83233593675640        4.58496628539538     
   4.27004997253544        7.65644589675950       0.773572690837030     
   4.30759540098849       0.361035574469163        5.12802421264299     
  0.389511030646982       0.362066696963654        1.12456690934778     
   1.96502920469238        4.17945096135510        6.76362040706804     
   6.12040584902000        4.14817297097023        2.88523203532660     
   6.54722806605502        4.17926484673279        6.76732062936065     
   2.58893486569935        4.24151678265103        2.92478872991323     
   4.25873292109853        3.67824173143422        5.10588003139546     
  0.368586926034884        3.76121950799187        1.10899041368344     
  0.389965148318874        4.33259598877049        4.66339085043918     
   4.30568842986569        4.52751388435641       0.705396592419255     
   1.95836850263436        2.15398219710632        4.92350197828254     
   5.66945538721747        2.10301209104572       0.998289068899362     
   2.69822024432231        6.10875369067426        4.70276832432609     
   6.42491753946748        6.09307540094157       0.899744165264249     
   6.00462649189111        5.99940380576814        4.68199095299921     
   1.97563900690363        6.15192110209799       0.951120945468692     
   2.65475132833593        2.17478084390566        1.01295591781628     
   6.52859040061867        2.09990071888317        5.02310807082265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.821151205375     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188578164681412       -1.08359176192043      -0.412829484503208     
 -0.674511603014180       0.324470183017594       0.675538582130830     
 -0.658695686301719       0.880387541354210      -0.332860212904497     
  5.275826475802489E-003 -6.547246406086742E-002 -0.127983139782770     
  0.490203829008992       0.583624748992511      -0.108256775592646     
  0.805461775229373      -0.220532795548949       0.524060414107392     
 -0.268324891658431       0.168439927294074      -0.701916186775935     
 -0.258302620719649      -0.128684571792735      -0.698042140946572     
  -1.10923325884632      -0.662531191573994      -0.476418648355301     
  2.730122859858664E-002 -0.760823325507863       0.441166964952444     
 -0.973163031826216       0.188968615571181       8.084242621819308E-002
  0.166375746826569      -0.661018107665786      -0.357189246944605     
  2.725134828464913E-002  0.209049500172943       -1.42852403461993     
 -0.564537443211168      -0.695292295052641        1.04030862814150     
  0.619662557246088       2.260933043791938E-002  -1.10213230515995     
  4.485503522548418E-002  7.950956001467524E-002  3.263468563673322E-002
 -0.107846753084128       0.230759163722353       0.251574301719032     
 -0.138868591567983       0.217738880072706       0.402859310807141     
 -0.265082761523468       0.206391396824850      -0.629089222956144     
 -0.164388992948586       0.191025541855681       0.632817595281669     
  0.273375985042949      -3.468805748169707E-002  0.314093933125586     
  0.223053026115876       0.435547206954627      -0.225002577487803     
  0.947905345683335       0.118237933815408      -0.289703531692739     
 -0.366270945417106       0.865566883453533       0.282487562144592     
  0.828923779382379       5.791944935677628E-002  0.996353277961439     
 -0.227851314544918      -0.638003631136025      -0.253541875626535     
 -0.462540986302910      -0.181238694154132       0.921687150172267     
  4.111450761206242E-002 -0.633190228614426      -0.579476332644687     
  0.436893529810919       0.499411190169577       0.203942622887396     
 -0.204570004398771       0.426127508662470       0.681009581532952     
 -0.608212564895022       0.476197594943148      -0.175684319288647     
 -0.288763051413548      -0.584041874970749       3.016497574264623E-002
  0.516916646485188      -0.273828034138298       0.411311387865277     
   1.47257619431298       0.341571932459799      -0.436415714367059     
 -0.238447399774822      -0.222097696762257       0.635696746947990     
  0.497370014457319      -0.273268203416979      -0.254971153820570     
 -4.659600623972696E-002  0.736505596820361       0.384064061279611     
  4.078064172879561E-002 -0.352948313131283       0.156135270372929     
 -0.109062058170725       0.415751778779361      -0.187547236574619     
  7.805692782479956E-002 -0.203878897150029      -0.322660986106275     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7532220606370       -37.3406300057714       -14.0286722144535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.17121009673485        9.42835663204130        19.6247883612817     
**************************************************
     Configuration num.    200
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.411521563337317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85186988076448      -8.010730541928317E-002 -0.131406011891247     
  2.775110066842882E-012   7.91614855870488      -8.026719303699506E-002
 -8.548202694229150E-013  5.527480664217235E-012   7.82472279814358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.345556752481004        2.33916075785334        7.02508685044690     
   4.39096700888846        2.08368949661716        2.96281327996434     
  0.447041875074052        6.06003601259488        6.88326149595788     
   4.31317417006555        6.11907066176577        2.78342956197708     
   4.25352197743155        6.02269488202860        6.64203708651250     
  0.162249446552684        6.13654556063190        2.80993482385818     
   4.24088341997369        2.00348232578783        6.93902728285063     
  0.401583858591260        2.19720964073335        3.12222743065635     
   6.35598197780519       0.143745909057658        4.88586750221823     
   2.34702923634615       0.228004183211313       0.986301356072804     
   2.39379344203931       0.130626732908656        4.88730514602956     
   6.22284572793822       0.162263326442401       0.917909260325921     
   6.24521515769805        4.05409196460738        4.89150174668910     
   2.37152426454210        4.21193312153317       0.927578836244487     
   2.31514926301840        4.11914420465764        4.87680932621755     
   6.20385859429831        4.09660987180349       0.904525324537240     
   6.44448866388050       2.650428942330928E-002   6.80058688027982     
   2.59683661340948       0.176874424005973        2.90001946865214     
   2.26807912999862       0.104176802266096        6.85219858959624     
   6.18775894943199       0.172542925752577        2.91465878144959     
  0.432749070742060        7.84506191739557        4.60605930174602     
   4.30028200351050        7.66524734873971       0.736016564623513     
   4.33618049139744       0.347459392703605        5.11885073479812     
  0.375211123422124       0.384334367438780        1.08926932670891     
   1.97832707395796        4.16211500015339        6.78310698182674     
   6.11621433599289        4.14211073316094        2.85798485221061     
   6.55573528595062        4.17893175940595        6.73654383430055     
   2.61831104077320        4.20788891315613        2.91938325883579     
   4.24939596360438        3.70377245145824        5.12253591246303     
  0.359028730993420        3.79594480703167        1.11162892415751     
  0.378376841748009        4.31892086563022        4.64302626971795     
   4.33752684002679        4.52311515642729       0.681798224432951     
   1.93585234054842        2.14278379233680        4.91290820965621     
   5.66880414011315        2.09579735024119       0.975202379495160     
   2.70273655097644        6.10083531963998        4.70967361657499     
   6.41849461996229        6.08744016103222       0.872862959940830     
   5.99241351674810        6.04490826563428        4.66010695449837     
   1.97224724554428        6.14492708520075       0.948930830628028     
   2.65095702168231        2.15542145043524        1.01943363816361     
   6.52741267672321        2.08098139867404        4.99771435495944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.866320253190     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204153550656485       -1.13882614477811      -0.408918989036404     
 -0.659428325341680       0.278884776899457       0.685133892201974     
 -0.688965953125064       0.866474368548969      -0.347506276520952     
 -1.698535716510847E-003 -6.878027585453601E-002 -8.958952774675753E-002
  0.559436836798538       0.603104519304752      -0.127899151195890     
  0.681618074838630      -0.183725674920410       0.497528248510261     
 -0.297196706195445       0.150403404466019      -0.720624682358795     
 -0.319586705804491      -0.122397173179787      -0.633987528952587     
 -0.871260538004661      -0.847953153092430      -0.110678684293470     
 -2.003300150700796E-002  -1.03188178304363      -1.409787145489199E-002
 -0.673737886238369       0.398935255148559      -0.112508575894237     
  0.341197515560725      -0.488596995771540      -5.213216425472894E-003
 -7.426674130834542E-002  0.270321421052341       -2.02728213579894     
 -9.785373043525716E-002  -1.00807268692738       0.926594685717328     
  0.523420664580253       3.196447422769905E-002  -1.08581238283959     
  0.435857893666544      -1.494837083293921E-002 -0.200293786095297     
 -2.830568252669029E-002  0.225016764012282       0.397802444525085     
 -0.119171865055168       0.305409754353176       0.676199704362914     
 -0.164808297117476       0.166271872791678      -0.192680765251854     
 -0.179108355996702       0.217663523185170      -0.424261966507782     
 -6.095148505243860E-002 -0.182350919319739       0.182787106806794     
 -0.414419182142554       0.366925600298473      -6.896493973164626E-002
  0.502372826017096       0.223815594639781      -0.306483740569904     
 -6.917324095351840E-002  0.764947309866977       0.376216438903592     
  0.683806977964732       0.116563635229125       0.637990264946686     
 -0.268661102097356      -0.552421283100290       6.337002607265210E-002
 -0.399524411311805      -0.107492485087159        1.38347809524440     
 -3.835481388132131E-002 -0.526101677776362      -0.369826600382323     
  0.527864751393512       0.363691217686122       0.154441290603351     
 -4.158152376341165E-002  0.307448350891048       0.650626141882058     
 -0.420366937296277       0.526901861498996      -9.627023975376585E-002
  -1.15894903303627      -0.591572123293509       9.121412509374409E-002
  0.664609307378436      -0.156807666044421       0.437465139420557     
   1.48286330417943       0.419149933037462      -0.317561522211230     
 -0.300047859169925      -0.347664255047190       0.522917489516285     
  0.658145625247618      -0.211291995341321      -0.121473939269144     
  7.809314834927956E-002 -1.846624864743450E-002  0.393944956868841     
  7.253982817001145E-002 -0.188197528059048       0.139376358627572     
 -0.109767896499018       0.785093014237925      -0.170997107602001     
  6.014003819926807E-002  0.405908258180738      -0.271777223425504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.3064516438616       -35.3474330796559       -15.0235779635209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.26529622640497        9.46839281790244        23.8386918527129     
**************************************************
     Configuration num.    201
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.411521563337317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85217117995020      -7.228468908273836E-002 -0.144002306347361     
  2.770822634208367E-012   7.91205221811968      -8.351166012225149E-002
 -8.569194361746680E-013  5.525354588358634E-012   7.82442566364669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.335969831256283        2.34264271489161        7.02562112690671     
   4.38689069785154        2.09570153840183        2.95061160129516     
  0.450386118522552        6.06118378197071        6.87876808400004     
   4.31568374045577        6.11852290449213        2.77091965026835     
   4.24872066500213        6.02209237903538        6.62796917893209     
  0.169567310406251        6.13610368836223        2.81782876065287     
   4.22590665108422        2.00254972245280        6.93116467597707     
  0.409197717767952        2.19384316817755        3.09894510500273     
   6.34897051119854       0.152481666746848        4.86908531293429     
   2.34762921071293       0.228553130351627       0.989042858233257     
   2.39062040626743       0.119684501602512        4.88816096108197     
   6.21810510541150       0.153528976706138       0.902847433536593     
   6.23853281313557        4.05656501161036        4.88674898060335     
   2.36047877726424        4.22204772631450       0.938017925514557     
   2.31236011170574        4.10893119524816        4.88099574830776     
   6.19516822139430        4.10220268624574       0.899157537793819     
   6.43989297070144       2.083061857572550E-002   6.79249346129675     
   2.59221826021562       0.142569302633875        2.89622114327133     
   2.26055515769279       0.115213684668000        6.82195617964749     
   6.18788014498433       0.178751052122885        2.94467555311544     
  0.446547702718546        7.85527446607844        4.63597249894310     
   4.32513316620647        7.67897254141058       0.698267277822350     
   4.37293681033800       0.339086024233313        5.10478670190958     
  0.356827224851666       0.416497464907495        1.06123846302421     
   2.00256797747628        4.14746451414175        6.81409840067280     
   6.10471491396973        4.13085511333272        2.83530329164101     
   6.55627972559647        4.17800582275231        6.72720961678324     
   2.64982177294706        4.16510488140774        2.90785185583513     
   4.24758370128501        3.73619799379230        5.14081179283479     
  0.349441115867317        3.83413717402908        1.12548272576465     
  0.361080091475583        4.31288619851704        4.62454356176199     
   4.35237322791916        4.51137354726555       0.658150307758914     
   1.92471833971370        2.12984301048002        4.91047416601502     
   5.68981316184777        2.09683960838702       0.949281610097936     
   2.70093159926902        6.08612011293829        4.72763492680883     
   6.41733611008782        6.07949350860190       0.849128656070391     
   5.97943399658973        6.09199497612714        4.64530610838531     
   1.97181920950883        6.13726912421999       0.949248030291360     
   2.64763763109294        2.14460555679535        1.02378540840392     
   6.52732271209357        2.06886136583372        4.96727706035294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.874178934013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222000071275623       -1.13030253185441      -0.384456686812981     
 -0.595087604069304       0.221166208553875       0.635125655079007     
 -0.685652168992959       0.809183740559691      -0.376216086405543     
 -4.910513183955677E-002 -8.316897357255509E-002 -5.465184413555083E-003
  0.621312637749720       0.589964055635079      -0.136358159265059     
  0.588806735425247      -0.153585080055331       0.498335050330081     
 -0.288558471350684       0.159662763492262      -0.712245516873131     
 -0.338837500251343      -0.106456435620606      -0.509762881288096     
 -0.570926852656963      -0.902735327461621       0.423707094796616     
 -0.109963163786011       -1.16961965163106      -0.381100793968453     
 -0.329087386426998       0.542910140388231      -0.312625929701450     
  0.604220414441167      -0.256000041407914       0.209310559745734     
 -0.104915862157993       0.284513168846980       -2.22794606135940     
  0.190413899561150       -1.27747246795665       0.844918693360078     
  0.411574754286828       3.988774046155130E-002 -0.931562273487691     
  0.745356000622803      -0.105457858754415      -0.361766585260525     
  4.716271033072846E-002  0.221771515432390       0.387440699689016     
 -0.127601502319361       0.392530609621291       0.661123100020178     
 -4.826433931034019E-002  0.124232285252293       0.420039595805958     
 -0.182932301187030       0.211924064206923       -1.35387426392967     
 -0.394907089011296      -0.347321574641017       6.336045148059102E-003
 -0.994774663472859       0.264496644652565       9.191103115312672E-002
 -7.680071046975016E-002  0.330681321770973      -0.278206723422381     
  0.251721824343530       0.622958660554219       0.481406275119449     
  0.459794905289960       0.134585634357233       4.859597743305946E-002
 -0.306721211346203      -0.426569607621291       0.379217060032643     
 -0.326996126858606      -5.825884799251713E-002   1.34246951520010     
 -0.116510278525474      -0.369342542377157      -2.460577701736929E-002
  0.494843342763913       0.207762933829869       8.692590298509291E-002
  0.106297380745955       0.161158863492564       0.581269931667795     
 -0.109554475352996       0.517828940980774       1.367586183012588E-002
  -1.65215201443442      -0.518620334596712       0.143021666708653     
  0.722779870650243      -2.895463001163595E-003  0.394512409424359     
   1.33597855678787       0.393264225522089      -0.190018978190821     
 -0.331872743724288      -0.391924374470527       0.343252305190175     
  0.720788210811386      -9.079395430635843E-002  2.008130485134617E-002
  0.163153360003664      -0.716224045351968       0.358466663121630     
  7.299446370194047E-002  3.015841476390823E-002  0.128321025787234     
 -0.105685112070964       0.948505135156803      -0.137926477589969     
  8.646913128642533E-002  0.897395506729116      -0.177928658978126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6342624690997       -31.2210324150722       -14.9804828431950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.24650939119285        9.14503845893682        26.8167322491997     
**************************************************
     Configuration num.    202
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.411521563337317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86564078018800       5.806792783000242E-002  0.194979482159127     
  2.871451285572238E-012   7.85132114874839      -8.051777127342270E-002
 -9.121363161366510E-013  5.608637221263142E-012   7.90370302579294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119284010377926        2.00825006425511        7.09242099557323     
   4.03925235409504        2.23527671175321        3.28605865041746     
  0.461539642495446        5.91369725209851        6.92511291110820     
   4.32921733657812        5.98064880257196        2.97392392449171     
   4.43978326632862        6.08902139406409        7.12571289611622     
  0.455101014030959        6.01703774182431        2.80667659177758     
   4.19146723452566        2.24301778210157        7.26157990431602     
  7.770103204443045E-002   2.06841917802154        3.30019110742047     
   6.19237992007583       0.138794599984466        5.29548331746944     
   2.20489417944886       0.222962278791935        1.20830338488324     
   2.36220164844866       8.053959699277007E-002   5.13198655798098     
   6.18431936088438       0.153161823825924        1.39890587906320     
   6.18996008792080        4.15434684591040        5.19070556678683     
   2.27504120745637        4.10806706447782        1.08887561084656     
   2.28522285953229        4.08352954554069        5.04137109481710     
   6.25592386814477        4.01317629452524        1.30464301152265     
   6.44274275219760        7.67522986839329        7.31260633074505     
   2.42942212814972        7.84442297749757        3.08884285874567     
   2.00092370937385       0.450378937635035        7.16765611587489     
   5.82916034942028       0.408650617133021        3.31716123818928     
  0.361860309625481        7.76296461167750        4.81086799280375     
   4.14097389219357       7.300921169405652E-002   1.01402898210534     
   4.26840797145943       0.470983632028326        5.58511639545137     
  0.230597398511284       0.273098232758597        1.42747635117032     
   2.02532662079092        3.77768773281736        7.00778563843680     
   6.01883968734969        3.74078054373007        3.23169009210859     
   6.22634449876563        4.44216573754948        7.16064577699411     
   2.40819425781577        4.44759474921906        3.10802872756939     
   4.17625407262874        3.93099966572034        5.32968826201334     
  0.304868507132523        3.83997685253754        1.41293139157348     
  0.243083553341424        4.16725137169485        4.83803213775577     
   4.23485510154442        4.20035734086577        1.11004001048597     
   2.16491559962669        2.11970454893867        4.63365681532433     
   6.05991505219257        2.09408449703760       0.964798781651452     
   2.58296206322891        6.02495122446630        5.30419527329099     
   6.41198177286717        6.01381456196456        1.63837675792590     
   5.87550381743694        6.10558340391351        4.96457795779754     
   2.06514074692909        6.05136627741386       0.846077618696690     
   2.53709193531023        2.19521002929376        1.37175889977035     
   6.40625544445468        2.23805907664887        5.47031646663152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.797014391181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.608965909121115       9.962344203189219E-002  7.093280945589897E-002
   1.00668523214789      -0.565287788845272      -0.548034478304401     
 -0.484329736815113       0.423485130270893      -0.330370505425663     
 -0.254060130257932       0.511321363954781       0.508913291158694     
 -0.612980094864071       0.147118576942713      -8.705784823413928E-003
  5.688444890612923E-002  0.133640965178333        1.38241550685464     
 -0.226891727729422      -0.258726673272291      -0.138768024935169     
  0.569974331124270      -0.233041365472628      -0.435299150002573     
 -6.320776338613535E-002  0.720769045551677      -5.860695743230577E-003
  0.733833031038859       8.433870974120666E-003 -0.221874723791956     
 -0.809864363152463        1.51019126853799       0.250889388701355     
 -0.636470224070554       0.177338400421931      -0.544692853726557     
 -0.617615813372187       0.188110235397376       4.289801856420289E-002
 -0.490911829865348      -0.922251156635311       0.767951893971395     
 -0.853602511367023      -0.194530021099235       0.258570661877436     
 -0.773812737878715        1.07038386841214      -0.651841954146163     
  0.230983349255120       9.917375119157426E-002  -1.39041951411971     
  0.466055339753858      -0.643648015602758       9.597286974998510E-002
  5.781210935910923E-002 -0.274122429373615      -0.823152142160357     
  0.162726935495528       0.158188904197049       0.448115676068150     
 -0.411365261008618      -0.197008411780710       0.114085752881024     
   1.03851318526064      -0.436577169348554       0.103392878107719     
 -0.287622787529491      -0.508383164126834      -0.432798141028943     
  0.277795419878938       0.343986694639386       0.295538865791862     
 -0.162166199728425       9.999075268276192E-002  0.312218512236461     
 -0.196794863708108       0.152686979275575       0.257838232815842     
  0.832097863008137      -0.315531118233832       0.498180738949246     
  0.175773973735684      -0.164863883966092      -0.454420104079355     
  0.716078724176602      -0.207994275103403      -0.139371244819568     
  0.320937225503191      -7.067360253240423E-002 -0.549122974482876     
  0.803538715497945       0.653730520067713       0.113354016340115     
  0.555047620306548       0.541180810577844      -0.338615685127006     
 -0.684022861927406      -4.046365651562289E-002   1.14263729930728     
  2.880382748186056E-002 -0.183677390122774       0.249276220388361     
 -0.149917958899868       0.108068834839550       0.452586825518640     
 -0.588197238703231       3.853028058404620E-002 -0.542147594734697     
  0.227513873427897      -0.484358736346729      -4.721170739942124E-002
  0.151847416790232       0.533003972468412       6.109237565717226E-003
 -0.570275350767217      -0.699542313572055      -7.898113008481840E-002
 -0.147848518028504       -1.31977994524771       0.308112024234353     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0931047955901       -25.8029944880362       -33.1483596209700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10664936880007        10.0517971297080       -18.3624432442434     
**************************************************
     Configuration num.    203
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.426311674913605E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91766136834914       0.176146350014026      -9.175261159028932E-002
  3.115387508867185E-012   7.82887685783187      -1.331370888074116E-002
 -1.516064526589398E-012  5.759307080817588E-012   7.77717595509734     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.325224282194267        2.08867618820429        7.30631857848987     
   4.15267136811224        2.09949156218995        3.25869781350938     
  0.162171145084506        5.86623034549482        7.07298383723105     
   4.10974096432551        5.87746116589684        3.39352659720381     
   3.97716484073617        5.80757805940567        7.18145915153957     
  9.218844846879809E-002   5.85315771865854        3.14524265307281     
   4.55854479001369        1.96552171526128        7.08151653052886     
  0.308709165651895        1.90873972296541        3.38664334952944     
   6.09951947194030        7.88209692336193        5.16193511203875     
   2.18053488375687        7.85254546310886        1.38088811487247     
   2.14883300251684        7.84538412787356        5.27739176826467     
   6.18318883263209       0.147798262476807        1.34610413370482     
   6.15558111328653        3.95731355544860        5.17859569776235     
   2.25068798291543        3.96683443663821        1.35834070691120     
   2.14177621899691        3.93641707323065        5.27851195270031     
   6.17690333962018        4.08658845950742        1.26385535907059     
   6.43366697244941       0.363461905809034        7.14598787974657     
   2.57980594015681       0.264000503136830        3.34229084452585     
   1.80189448646617        7.72858969190223        7.24222647306122     
   5.88148277986063        7.57695623029589        3.26750115903278     
  0.103242057827747        7.56364372369840        5.00933410035151     
   4.13394565122097        7.71030219820380       0.980844329953396     
   4.14126576790232        7.86359076924444        5.44456449537679     
  0.249905482410690       0.219998084302296        1.68687800700174     
   1.96772926076443        4.22878342755996        7.19837656069826     
   5.91358309657866        4.24823377792757        3.23741082317393     
   6.31798264353285        3.82697261570226        7.20021609419884     
   2.51870018696406        3.75120215527476        3.28826297776739     
   4.06191541161955        3.91161568584404        5.56987223563031     
  0.326738441283158        3.95180777221612        1.65237910324140     
  0.197349582974169        3.98414731848698        5.11467449811324     
   4.23933791637285        4.04286497431080        1.16920945569600     
   1.88351199957089        1.97019673721138        5.45376027563717     
   6.17163178898138        2.08016983062562        1.62045167235146     
   2.15017771995757        5.87521354493162        4.98260806931883     
   6.34926349692025        5.99538844591486        1.01613932784776     
   5.89640733087482        5.94381201216356        5.39873480803230     
   2.09680011954960        5.94584176018780        1.50669405049974     
   2.30991573776752        1.97773213250035        1.18048439314879     
   6.13687994879759        1.98061572850860        4.83076064892453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.857249693287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.167228966680769      -0.756280550956524       0.384253227681333     
  0.887596487579740      -0.600009182145667      -0.268413781180798     
 -0.450483988058359       0.407859372120161      -7.240228454498393E-002
 -0.407199467827313       0.403621393448829      -0.215642969462000     
  0.510197930583911       0.744943665175750      -0.159462366252377     
  0.205646829741621       0.107691158200512       0.706847963683326     
  -1.22832080627412      -0.121847901093714       0.694092098889305     
 -9.350564688363024E-002  0.437691218216453       8.751440854020240E-002
  0.125013831840520      -0.126828800385046       0.226384956606213     
  0.873283056190650       0.717205587250349      -0.292343087405121     
 -8.271498244813978E-002 -0.161867832946016      -6.430797207148370E-002
 -0.682388097253059      -0.870519084129951      -0.345371258710379     
 -0.437839103994542       0.998396629676138      -1.410921523399321E-002
  5.172263329626347E-002 -0.242720547584659       3.497757218542809E-002
  0.104092546068757      -0.244376875945380      -0.823634062868039     
  0.188561136467153      -0.688548734146833        2.29321328062248     
  0.220394391107622       0.343216406147120       2.244697420871595E-002
 -0.627433878050859      -0.287754559404362      -0.146521616954446     
  0.103538224386546      -0.348733099232537      -0.623752810563678     
  9.873602869402746E-002  0.220410482542585      -0.972694531069558     
   1.01190849029165       0.276888032317312      -8.029471937714251E-002
  0.666498991425079       0.390677805686309       0.232586599786093     
 -0.629538007559235       0.473568675558729       0.378885965545267     
 -0.357626838883450      -0.480934180160108       0.187720571986886     
 -0.182400012515313      -0.245904647818287       0.112789430390673     
  0.339308111746057      -5.459181569258596E-002  0.416834015139688     
  0.370038798799379      -0.452604217895056       -2.19606991782421     
 -0.599834394273747       0.360331727079249       0.766451986700898     
   1.16565200545260      -0.519413955131628      -0.519520214395297     
  -1.08585315164425      -0.860833925924949      -0.190202763240641     
 -0.812882913833850       6.690541226355794E-002 -0.244520307065570     
 -0.275437166689856       1.201540771311973E-002 -0.250456913111273     
  0.484205424031222      -8.112585046835454E-002 -0.131049678024612     
 -0.394940309247824       0.371756317148768      -0.231075247466736     
  0.267289212659310       0.305751417341906       0.111615279190595     
 -0.131660246684579       0.624366060273852       3.393942908097644E-002
  0.224056305832579      -0.731144697466147       0.454461981089185     
  4.735131155461250E-002 -0.638721682766429       0.461759773301323     
  0.212878978034037       0.555823601819634      -0.212785962551474     
  0.153573262898865       0.710796539334227       0.437300346757532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9219657844520        2.29946900361500      -0.333700194824062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.5973448642274        7.00183690185172        4.33657876712898     
**************************************************
     Configuration num.    204
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.426311674913605E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91275708038447       0.177696757644938      -8.093662955649747E-002
  3.119402757157789E-012   7.82028120780347      -1.836695742110596E-002
 -1.519729623845855E-012  5.762646137964790E-012   7.78063269026584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.317459628839386        2.08338228238761        7.30531534563849     
   4.14865436152786        2.09449690852078        3.27749906979509     
  0.154836214690169        5.86681672284536        7.07945851674233     
   4.10237016770254        5.87776551247237        3.39842451147128     
   3.99624695984235        5.80491423036237        7.18675046626667     
  0.102372955935110        5.84665286385879        3.15283706445826     
   4.56741973518297        1.96128181024418        7.07673236110129     
  0.305537735459254        1.92043485671354        3.39359169043636     
   6.10397151511776        7.87936403011841        5.17325593624774     
   2.16295475844445        7.84439539193077        1.38351454910061     
   2.16061512840755        7.82658603081850        5.28063928307889     
   6.17957180336929       0.139462358364986        1.36169041592446     
   6.13998411513355        3.96318819940701        5.19123374942689     
   2.24553306134290        3.96629556025992        1.36309511509853     
   2.13913741069178        3.93385953634677        5.29118110262993     
   6.17607527126562        4.07076382667638        1.26653935493613     
   6.46030149661589       0.344070336048151        7.13524253342814     
   2.60097519614547       0.272976398720304        3.33569558850736     
   1.79264111452379        7.72309745640612        7.23749965824383     
   5.87923217875708        7.56920300236559        3.24983908586854     
  0.101467186596284        7.53406265202191        5.01003204652849     
   4.10236059936891        7.71437189300517       0.989452922850415     
   4.14620948957767        7.86069163861346        5.43874280429950     
  0.228611385460119       0.248701173374873        1.71956883102050     
   1.93485615690995        4.22608172113567        7.21213594552538     
   5.89839849222831        4.22716955324735        3.27372855370967     
   6.32515671716591        3.80204479418098        7.19981510337225     
   2.50714117386919        3.76050208346535        3.25079991749027     
   4.07054058337578        3.90990589928570        5.54966339786622     
  0.321925877422738        3.93658811841683        1.65167917407929     
  0.169556477906118        4.02051675265180        5.11816601771566     
   4.24376817589969        4.01742418848889        1.20972328020718     
   1.87502691929252        1.96306320004185        5.47511802169861     
   6.18404206911324        2.08678019414659        1.64186125265069     
   2.13704002899288        5.84304531354314        5.00531005773584     
   6.32306641662152        5.97039949517615        1.03177572701204     
   5.90144241690064        5.91184084503989        5.39263612037666     
   2.08375455698994        5.93652277897324        1.53952724255386     
   2.31567184764545        2.02086962800559        1.18473978579818     
   6.09716722614872        1.96592098614614        4.83231608647931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.788713048078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248827494093741      -0.707528090618138       0.448161677336323     
  0.853405512518359      -0.360567475178215      -0.380293029549169     
 -0.447931704525545       0.302576544688838      -0.137862681185738     
 -0.311905858067335       0.267267507317503      -0.233920680682081     
  0.407778456607732       0.599380394272726      -6.687321936474939E-002
  9.194794928540165E-002 -2.686085017887652E-002  0.719520413206079     
  -1.25932908496360      -7.098090912923896E-002  0.766629547191243     
 -0.113464679345598       0.568853140978639       0.207919143763047     
  2.595696458412237E-002 -0.581841674800095      -0.263206325427314     
  0.867264941175693        1.01197871358014      -0.404078189405905     
 -0.349361984893370      -8.259148069877874E-002 -0.101447460808190     
 -0.696119859431971      -0.545421004773299      -0.535187460535330     
 -0.404022541733486       0.498536289372454       2.140290923787288E-002
  6.182559108061019E-002 -0.126154965567807      -0.317609451950166     
 -0.151078881744404      -0.479898518164092      -0.926531817406229     
  0.143549702155098      -0.754594921413738        2.56219616831934     
  3.756226217330714E-002  0.411581266634250       0.384381213064811     
 -0.823091548951133      -0.445264458855131       6.918635008008671E-002
  0.144172408820164      -0.375845954859554      -0.366923375910547     
  7.382025627205588E-002  0.173633715395617      -0.445349173161986     
   1.10489372148926       0.399703291401471      -0.129937944927287     
  0.907398523806347       0.280160503367966       8.055089261740453E-002
 -0.606586585032217       0.352291854504059       0.416321299370992     
 -8.031199638227422E-002 -0.706369665525309      -5.270081860856784E-002
  6.557358501170688E-002 -0.225870925762708      -7.759866117315679E-002
  0.325375886409563       7.820072080797513E-002 -0.275451258167754     
  0.274323899599307      -0.340402900676812       -1.74013966927371     
 -0.546140375246784       0.251146608681010        1.66347103363393     
  0.828692912570898      -0.542231270761739      -0.325999180381952     
  -1.07572715154890      -0.773747328434450      -0.165796295034702     
 -0.227035329059524      -0.109142352185389      -0.268485258274159     
 -0.373776356527837       0.153387379626341      -0.522429271323722     
  0.540254014241049      -6.977977667740853E-002 -0.299642196729053     
 -0.457534860671066       9.331220239868149E-002 -0.393191333246598     
  0.397801480617971       0.851661550252933       7.513105974581379E-003
 -0.141043839201726       0.860148218400785      -3.328232255312961E-002
  0.102588023887111      -4.874092662407300E-002  0.541504513910769     
  5.263147805302548E-002 -0.312642099325731       0.325666162816131     
  0.108777537289118      -0.297345490994580      -0.279710318359619     
  0.399217214776699       0.833686012218704       0.530883834456193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3232254598505        7.60793310232910      -1.500044221558154E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.1244244504049        8.20990563290583        4.12775964635997     
**************************************************
     Configuration num.    205
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.426311674913605E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90755087445556       0.178390961409824      -6.954201574317226E-002
  3.115757302451344E-012   7.81234242657731      -2.248414310561759E-002
 -1.519983278618567E-012  5.766079426402137E-012   7.78411690670464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.310736626378451        2.07627375841283        7.30553986950647     
   4.14648867824310        2.08752102397144        3.29698428795290     
  0.147262205977328        5.86964661796535        7.08683962044880     
   4.09390874444381        5.87943253128485        3.40257444816211     
   4.01641794771708        5.80459249198220        7.19252299066636     
  0.111013213597513        5.84115958155615        3.16302858808247     
   4.57298307136596        1.95600748035597        7.07331074264478     
  0.301651781853552        1.93482167339854        3.40130451887028     
   6.10793460962577        7.87566880133678        5.18489005846005     
   2.14809818451452        7.83914195962920        1.38666202646180     
   2.17171974273870        7.80740641003544        5.28594337860728     
   6.17511685534514        7.94051081876054        1.35387799952768     
   6.12379307902563        3.96945925452467        5.20425457063976     
   2.24098695596936        3.96497231759083        1.36796039898607     
   2.13599807420922        3.93229807913556        5.30331465129237     
   6.17623483995090        4.05237666462107        1.27452203267394     
   6.48690668801019       0.330670821254597        7.13371151883686     
   2.61010346275300       0.274928650302317        3.33165157365486     
   1.78554581487890        7.71212458658768        7.22821471106795     
   5.87953087003718        7.56490317715159        3.22754326537643     
  0.116810009413528        7.51265038567136        5.00742043635519     
   4.08444515301068        7.72630320051756        1.00303779369942     
   4.14091669233101        7.86403897928818        5.43913920648865     
  0.208093833226623       0.264900409077111        1.74879462252707     
   1.90263888150676        4.22165976645643        7.22483097750911     
   5.88929420889558        4.20579266348556        3.30638969028469     
   6.33485420464335        3.77229242846962        7.17633022088783     
   2.48648052346664        3.77490420307397        3.23596184382742     
   4.09201711230796        3.90022786442082        5.52522655916235     
  0.299086952317969        3.90879055727494        1.64911240933295     
  0.137263504015753        4.05290578579441        5.11689341076799     
   4.24192829629001        3.99588076464304        1.24041582109262     
   1.87636004399850        1.95578661056750        5.49080317220828     
   6.18973625188523        2.09522904065787        1.65830407164697     
   2.13082068186103        5.82471301093462        5.03045456257036     
   6.29513920660008        5.95707271565456        1.04682314569808     
   5.90818684009432        5.88034363860345        5.39580353008135     
   2.07129364418185        5.92039146857401        1.57559892672186     
   2.32407653568211        2.05678525947916        1.18407406231911     
   6.06153548914651        1.96451095288106        4.84009751312410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.720833774059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.358342958964343      -0.716581041435456       0.501389683811252     
  0.735889626366843      -0.177338871088823      -0.495984805914625     
 -0.448976095900793       0.231851185833381      -0.168301123973759     
 -0.235852212281723       0.190581331044031      -0.267841714377126     
  0.305950593845231       0.509781916602101       2.636267756691459E-002
  1.038533986711801E-003 -0.113494084738292       0.672414011163354     
  -1.28631024800449      -6.713280116962293E-002  0.866412532743707     
 -0.120929881071495       0.573523112987763       0.275416037163943     
  3.904519214145832E-002 -0.841661891406189      -0.633431595834822     
  0.837110274662121        1.00566330335463      -0.488438358418106     
 -0.681663315686193       8.608964798009051E-002 -0.174510346998954     
 -0.707440634046889      -0.162726673444485      -0.764470108986267     
 -0.283558439967589       4.693737273492984E-002 -7.653533196674812E-002
 -0.149814072006539       3.472756401686664E-002 -0.510428557860275     
 -0.251186420909297      -0.677249659687292      -0.918472256533444     
  0.114314826962927      -0.712110325218998        2.21672179417822     
 -0.138293268046453       0.446997274580478       0.601163238208662     
 -0.914893250699833      -0.517628278427871       0.232968436274862     
  0.206425862777386      -0.376871313996591      -3.231616877933839E-002
  7.764064975608976E-003  0.117413251170426       0.204762130806794     
  0.894190415475554       0.500282400773518      -0.166946685015090     
   1.00501028868054       0.138619511836611      -9.476746158145898E-002
 -0.344636913313182       0.208020749600663       0.415930212277202     
  0.208151322833262      -0.838272710987450      -0.250854949979287     
  0.289570576391929      -0.219605421375263      -0.177124045025359     
  0.252574240696617       0.202640368887408      -0.823474688250765     
  8.342463545586926E-002 -0.137340553803202      -0.747086669836974     
 -0.425528916874958       8.524970596056024E-002   2.13428534431293     
  0.270716190420438      -0.480510937390715      -0.157870122067501     
 -0.731639721602529      -0.633653762611263      -0.146218276987269     
  0.400850812220017      -0.247660801428612      -0.255597498815528     
 -0.458761981003934       0.272785751112689      -0.693576311261315     
  0.555531308053937      -9.817319242454192E-003 -0.402479063788914     
 -0.493190267115868      -0.232338882580509      -0.474264119203421     
  0.513684018501453        1.12246824872852      -7.583365296124778E-002
 -0.116940352261362       0.851291572474595      -0.153274789684418     
 -3.839925729021551E-002  0.688496886432884       0.589047357109787     
  8.001257610172367E-002  0.172601927741107       0.149124549717049     
  1.937105718386455E-002  -1.06805466233430      -0.323934630494183     
  0.644875240718169       0.746902031310095       0.588987223048800     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2893410996812        10.6629227570117        1.28852052260531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.7715174403613        7.33932265696698        3.94786981040099     
**************************************************
     Configuration num.    206
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.426311674913605E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90180573054518       0.178868077301628      -5.827780622628524E-002
  3.109727561303901E-012   7.80535794918458      -2.554053343876245E-002
 -1.523503208289830E-012  5.775391805642119E-012   7.78737694786891     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.304525965922024        2.06828905025545        7.30709047518463     
   4.14613268772965        2.07956955667656        3.31442392836393     
  0.138886450469265        5.87423862536055        7.09399101200439     
   4.08465583299844        5.88215752443525        3.40530920946080     
   4.03594983014890        5.80769993752776        7.19841601724105     
  0.119395362573847        5.83660897042531        3.17543144634199     
   4.57478521411755        1.95020873607872        7.07230964936337     
  0.297386070994934        1.95176375651534        3.40929127373094     
   6.11238461014672        7.87044907085408        5.19506871574750     
   2.13596178514166        7.83696820067251        1.38925970199078     
   2.18160609871890        7.78855551953543        5.29141682247144     
   6.16914724880928        7.92121598510088        1.36413824233716     
   6.10680809697905        3.97565910498133        5.21735040712544     
   2.23605906910314        3.96436641685382        1.37273708612225     
   2.13237258779109        3.93006853975413        5.31358140407755     
   6.17620466110808        4.03342066665351        1.28787085463646     
   6.51155009671478       0.321477647776206        7.14162439110793     
   2.60373777056856       0.269099102443014        3.33047342363120     
   1.77983832963462        7.69848922472850        7.22174557920003     
   5.87706349976334        7.56124055181742        3.21025394936693     
  0.146330080934232        7.50010668535462        5.00133047202169     
   4.08180857608853        7.74458125465114        1.01489662857064     
   4.13134595147263        7.86957525770624        5.44730651453094     
  0.193513035180130       0.268422556879535        1.77201529870473     
   1.87233121371263        4.21430906029806        7.23509777350832     
   5.88548017213293        4.18723716410728        3.32853293822703     
   6.34498310106905        3.73984018435264        7.14407979774187     
   2.45500304305619        3.79170467227342        3.25065169558956     
   4.11974193058619        3.88388536532744        5.50251426709160     
  0.266296960477517        3.87262471124357        1.64434868278503     
  0.106422647608019        4.07975467017725        5.11106786979199     
   4.23166217149707        3.98154633355006        1.25885565991005     
   1.88934465746954        1.95072784140645        5.50022008968585     
   6.18964578786433        2.10322780192134        1.66864696485766     
   2.13341010975686        5.82218799795393        5.05778984057312     
   6.26525400021563        5.95680591803711        1.06139220521134     
   5.91502198367690        5.86262031284562        5.40812914354790     
   2.05886906278972        5.90382567321050        1.61415226026280     
   2.33412611975452        2.07725130301795        1.17857732372704     
   6.03354161474830        1.97606664935393        4.85673608295312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.692315810309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.508253040362043      -0.745500210070274       0.510465369610957     
  0.545386021283584      -4.125086543280794E-002 -0.578720387293831     
 -0.421198720865761       0.148136354643668      -0.186437364052483     
 -0.186504355244253       0.105791151205346      -0.299715942682950     
  0.197085311377913       0.437575470451118       0.107959142653144     
 -6.043989715707291E-002 -0.194570054288617       0.607691116369433     
  -1.31012983206767      -7.087861072096345E-002  0.949890485625463     
 -0.114967638610942       0.499447984204138       0.305009930850298     
  0.117628307353152      -0.858529711746691      -0.813114483162754     
  0.859961040161489       0.877125988794043      -0.521537375310482     
  -1.01559126573612       0.352191805567693      -0.232391764794589     
 -0.684410277243979       0.225311743347870       -1.01479499580644     
 -9.482987568928498E-002 -0.260540917536916      -0.314855038341354     
 -0.386603676756237       5.515047860339906E-002 -0.440936427439310     
 -0.219771953510168      -0.685765083389987      -0.871479457195303     
 -5.518595752671163E-002 -0.443493011338247        1.63694324641759     
 -0.291108760809656       0.464243673379499       0.645601580437591     
 -0.865781333211219      -0.478524732984276       0.354748924371274     
  0.284466284117177      -0.354975798813205       0.216754669619706     
 -6.093456129446748E-002  8.666568016832099E-002  0.822133458345061     
  0.465427429964998       0.577027479255459      -0.174162869346571     
  0.934359834623432       1.207584109423700E-003 -0.218426076507257     
  4.072185128074651E-002  9.272079052707098E-002  0.376120481230986     
  0.399970298145704      -0.874570084470554      -0.361361756248651     
  0.454084738049458      -0.204500903086551      -0.147122032482690     
  0.153177381891889       0.336966593490284       -1.17068460510576     
 -0.110558626051530       5.937053875393700E-002  0.350608794538606     
 -0.287214702682641      -0.109384898697599        1.98784153423789     
 -0.444987839187993      -0.359460492947901       1.340890975553422E-002
 -0.232537293565089      -0.440836162161631      -0.111171848437800     
   1.02531693437534      -0.313080408388866      -0.237988953436953     
 -0.439880093584056       0.368013732378505      -0.738348719526731     
  0.517952815516457       3.365607391801131E-002 -0.422168910735801     
 -0.515939252495255      -0.578057161000178      -0.492414265578754     
  0.604723837691574        1.01405120791324      -0.102886405280834     
 -5.614250134632100E-002  0.558861578343816      -0.264623478970304     
 -0.167415339579429        1.20614691000936       0.606270126755956     
  0.127196326600564       0.613184557827611      -4.848633344684439E-002
 -5.801184569919197E-002  -1.53389227532998      -0.305092662255095     
  0.843193182213856       0.437884603586140       0.576753955446051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5622608850844        13.2471296508605        1.80691153805893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2072482410557        6.38957191360591        3.38159919412236     
**************************************************
     Configuration num.    207
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.426311674913605E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89601392857391       0.178435105345528      -4.682802058943756E-002
  3.109326477690642E-012   7.79882517318454      -2.806305280471704E-002
 -1.522873830419058E-012  5.781447757949591E-012   7.79103235405761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.300286206830960        2.05866396073882        7.30998797076394     
   4.14749278267350        2.07146538165108        3.33024892767426     
  0.128819022964721        5.88062560715856        7.10032378901415     
   4.07526542865361        5.88410953642225        3.40707132293687     
   4.05575906034967        5.81204664657304        7.20546998043252     
  0.128081649488875        5.83234073558790        3.18886555877971     
   4.57296687384737        1.94324436419749        7.07479197576023     
  0.292116632445591        1.97026857039962        3.41823970892640     
   6.11676099904922        7.86302666781686        5.20473973683444     
   2.12634555030887        7.83744586040194        1.39081005214353     
   2.18862942535082        7.77123278438419        5.29678374782211     
   6.16228508304037        7.90273876715415        1.37292448105306     
   6.09048678264337        3.98034542220299        5.22978644361837     
   2.23094589374586        3.96358720018691        1.37808556161598     
   2.12820561178584        3.92583284007306        5.32176628990183     
   6.17612893794461        4.01364678294837        1.30697087104731     
   6.53284265293087       0.318922196929086        7.16042751261180     
   2.58371848646023       0.258030267301864        3.33479532400003     
   1.77679816966357        7.68216448397140        7.22179769997141     
   5.87117281594007        7.55576907855862        3.20604052551527     
  0.182707923515404        7.49781751859594        4.99342419726443     
   4.09218587854592        7.76316513543384        1.02261858346148     
   4.12176400931931        7.87507261221774        5.46317819658181     
  0.186207665247896       0.259982538650698        1.78904315058311     
   1.84860681754071        4.20181921994537        7.24202330741728     
   5.88203795111700        4.17464214228965        3.33327779328637     
   6.35347403293249        3.70787660004119        7.11751376876003     
   2.41982114011706        3.80944539992729        3.29336658835753     
   4.14459541558424        3.86284551298376        5.48262255625156     
  0.231487502268610        3.83244943237513        1.63566137414363     
  8.799349463767513E-002   4.09679703977974        5.10266791709499     
   4.21341856666284        3.97267892305994        1.26490732496291     
   1.91367448391090        1.94610676546448        5.50390122947985     
   6.18319130789181        2.10458075719524        1.66988888443995     
   2.14494155088962        5.83445215887255        5.08391061398094     
   6.23468499024672        5.96358594402522        1.07527408512998     
   5.91965454062810        5.86290806654757        5.42968682206525     
   2.05031260925311        5.89539506172801        1.65029261308608     
   2.34314173954113        2.07651376234477        1.17150851198485     
   6.01314716329233        1.99299085862771        4.88156722433254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.755233360505     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.642221041081511      -0.754795405009288       0.478772453771590     
  0.348411808767491       3.691080256386049E-002 -0.626845954491837     
 -0.362122561822692       1.284719058153488E-002 -0.180793692655730     
 -0.137537491396715       2.249359234425035E-002 -0.328825513250653     
  8.879944251265134E-002  0.367119739038483       0.177009275232321     
 -0.130388428104373      -0.257841470889803       0.532596630814350     
  -1.30491438688411      -3.338915515492673E-002   1.03273541567988     
 -0.107764179462437       0.363151768264139       0.287864837341897     
  0.182185030962037      -0.698295272925269      -0.797143291731855     
  0.960504737653392       0.742128874391992      -0.513356499873558     
  -1.21470170128806       0.714471720908047      -0.223988397716588     
 -0.646108476075914       0.563796670038223       -1.15565751839531     
  0.183199458267740      -0.318070215342464      -0.653885203531307     
 -0.595037057321951      -0.102370756419471      -0.170152403349169     
 -0.100408012815377      -0.501939699948669      -0.757473298671861     
 -0.406487665051151      -2.132061431464704E-002   1.05030296815297     
 -0.408960960476458       0.451411063248051       0.523313937685786     
 -0.691171698575578      -0.340989627187157       0.405298571407799     
  0.358228885025828      -0.316677834538782       0.328118467837180     
 -0.100524690214039       8.077285145156546E-002   1.20951706322022     
 -4.397669230462328E-002  0.623964212916467      -0.158276698788301     
  0.736822952493565      -0.111176850834758      -0.264907641458907     
  0.385116196730207       9.380094164518207E-003  0.313688951008062     
  0.467912652288754      -0.818574925562378      -0.377413885697361     
  0.550343646732002      -0.160024524814264       5.510256357048439E-002
  7.343816053768072E-002  0.441200167100850       -1.19948433592013     
 -0.247881727969093       0.224541632410329        1.22556909594690     
 -0.174743139524146      -0.288573421244153        1.19986469861738     
  -1.12386721999124      -0.207812019368257       0.173765575435251     
  0.339723822167673      -0.210514615168003      -5.446135179442144E-002
   1.40051561014436      -0.345698703163401      -0.207188232883330     
 -0.321877236269117       0.431708899843746      -0.706490487657011     
  0.396272853340808       8.857646627137028E-002 -0.374377237634537     
 -0.523982803888672      -0.845930492665031      -0.425244750855765     
  0.665851688322557       0.510702349482830      -8.278173688249213E-002
  4.268485296937003E-002  7.757408775225051E-002 -0.332371273273634     
 -0.210293479080647        1.30460456027886       0.544580866518026     
  0.174361119472272       0.755220667667869      -0.237527271073123     
 -0.137898570136832       -1.54404787971033      -0.201885070733173     
  0.998771395820958       5.870577552105377E-002  0.492668765451521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5851100468490        14.5165510949581       0.383837441923910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.6562881240104        5.52153042911835        2.38863866133884     
**************************************************
     Configuration num.    208
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.469244322906648E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88957235567114       0.176864207644691      -3.612827249249147E-002
  3.107990299311596E-012   7.79326173670811      -3.033702040538104E-002
 -1.524854552318798E-012  5.779004504044587E-012   7.79381163383295     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.297794005375812        2.04793550562544        7.31386731967196     
   4.14830313330462        2.06364046732915        3.34408434878913     
  0.118614398663023        5.88809354758724        7.10561850058788     
   4.06499282639511        5.88582882865128        3.40772891272055     
   4.07675686512989        5.81762136437625        7.21244533314582     
  0.136277619572640        5.82755255571407        3.20409080817405     
   4.56509095400572        1.93614783361822        7.07974557066283     
  0.286084997148735        1.99027452511077        3.42834793840429     
   6.12079407879430        7.85325768809017        5.21163980312524     
   2.11925152062901        7.84076310742067        1.39029787203522     
   2.19094956627834        7.75804341171124        5.30017749764392     
   6.15431702735183        7.88563363489063        1.37950297463460     
   6.07455775904607        3.98434816573838        5.23883340288519     
   2.22501710292471        3.96244095977222        1.38300979782376     
   2.12448214036608        3.92170500192127        5.32750829408850     
   6.17395313266281        3.99324428937739        1.32916816496302     
   6.54429601627446       0.318478770069380        7.18579483960809     
   2.55265086766724       0.239582164597293        3.34586977442184     
   1.77683883712092        7.66164057065982        7.22644358070233     
   5.86338276755757        7.54828929041223        3.22201957932370     
  0.217420938038972        7.50646849170368        4.98410373642906     
   4.11479015924404        7.78018372448389        1.02769090062840     
   4.11827070842053        7.88219076186889        5.48301403236757     
  0.184601648523617       0.239060059792870        1.80098575826223     
   1.83091927714866        4.18874409441154        7.24944282727002     
   5.87560419902534        4.16885944073362        3.31972386264836     
   6.36097636087150        3.68011262322249        7.10382639458305     
   2.38284649590703        3.82248973440265        3.35250082897397     
   4.15418533308565        3.83724171888644        5.46692493931335     
  0.203646108982868        3.79013230419249        1.62535893170035     
  8.963006111044414E-002   4.10308625055651        5.08884113732868     
   4.18926755041127        3.97244976243403        1.25767909110317     
   1.94731925266869        1.94483453123211        5.49974376077724     
   6.16730729844896        2.09212547325943        1.66521622908600     
   2.16772946625280        5.85427225291408        5.10795516908333     
   6.20208731365229        5.96893591275802        1.08457518478715     
   5.92451787045210        5.88250562375941        5.45635784203885     
   2.04554560613876        5.89714453256316        1.68288441774699     
   2.35021992902777        2.05495465677649        1.16190211651753     
   6.00656771669826        2.01054800883396        4.91226380300500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.932478995852     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.773040340066325      -0.779239726054046       0.395682663376767     
  0.175135332590515       3.213956041127827E-003 -0.604695578313231     
 -0.280896019630568      -0.119567060470996      -0.166090584564243     
 -0.115899382535639      -7.114472103732202E-003 -0.355793575081673     
 -3.858102522181372E-002  0.337923642517081       0.222838083669357     
 -0.167396621203928      -0.254777880086686       0.457045574273648     
  -1.27843217751466      -7.547819531365058E-004   1.08368612468651     
 -8.942672181064849E-002  0.139954216261747       0.238283304421959     
  0.227852335903274      -0.362516681895857      -0.613846045209960     
   1.07774249089406       0.594190713804842      -0.445444016602125     
  -1.20150317625240        1.14303107468903      -0.160951584294354     
 -0.618099890834437       0.790754957135142       -1.00453852400981     
  0.547557249235105      -0.149586854849260      -0.892213839037074     
 -0.795313223077398      -0.336856081580640       0.102789201321090     
  4.571185446953755E-003 -0.240189230766578      -0.443863952399247     
 -0.844580963705615       0.349690635187843       0.494311057803471     
 -0.459810037012835       0.413898628202602       0.329531544071524     
 -0.420603073399062      -0.121014352095368       0.356985128211164     
  0.417299940470703      -0.244242945104995       0.308410604187650     
 -8.278091438245376E-002  0.103901419482192        1.12424891121047     
 -0.506833493668790       0.602727621177250      -0.124551520793066     
  0.435282954252976      -0.189586175961052      -0.247248186950659     
  0.562475502845538      -5.895657096392764E-002  0.245267692154228     
  0.442196360837512      -0.693532614813630      -0.317437436322103     
  0.606656659962674      -0.114408495549737       0.233896362110580     
  6.347728841803266E-002  0.494192949380033      -0.815085547799711     
 -0.385210132137917       0.393446623456254        1.62952777112606     
 -5.024096920075744E-002 -0.417388037190253       7.809297160391084E-002
  -1.48181566906041      -5.017221739808783E-002  0.294026664343796     
  0.790570823345885      -6.151701776497534E-003  3.143521064162142E-003
   1.34329926814373      -0.328799961453257      -0.150309348212810     
 -7.806396310567947E-002  0.445996310349004      -0.622713298657563     
  0.223635953475587       0.138242561239432      -0.249070182070364     
 -0.505830122510648      -0.907455612721481      -0.321261211871432     
  0.667067563748230      -0.216113245217595      -4.387340168249886E-002
  0.186479042619158      -0.409187407391281      -0.334992852521349     
 -0.198779806736832       0.873991843966685       0.432431800257911     
  0.222087012934918       0.556355602112485      -0.386677060359087     
 -0.204448755514891       -1.12115973842667      -4.681015110697911E-002
   1.04323368816200      -0.253095007592672       0.317761337865838     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.37129952552134        13.7521729134955      -0.877676462863904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5493998695348        5.33974040668812        1.59524533456757     
**************************************************
     Configuration num.    209
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.469244322906648E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88243222477810       0.174642383344828      -2.657850937071229E-002
  3.095414883616750E-012   7.78962533872681      -3.232424214328310E-002
 -1.523076841426886E-012  5.783227689460976E-012   7.79617125834636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.297432288290490        2.03553830220287        7.31925650548999     
   4.14933205641682        2.05482757876621        3.35424969841620     
  0.107366457970077        5.89752623927428        7.11009708757481     
   4.05395532341415        5.88909844538511        3.40769877971154     
   4.09722362757514        5.82448477179878        7.22013980587121     
  0.143520380864584        5.82180683766786        3.22075363462297     
   4.55296824252358        1.92866375412979        7.08697661468944     
  0.279507115541117        2.01057142914428        3.43936858471476     
   6.12415415662303        7.84322824218116        5.21611695507340     
   2.11379626147462       5.696760197699866E-002   1.42103335198409     
   2.18982206742337        7.74934431362088        5.30326652121265     
   6.14513831208710        7.87216051776750        1.38349711417250     
   6.06003885636862        3.98859834366721        5.24489927029258     
   2.21765092099516        3.96041043198128        1.38853508183755     
   2.12108835914290        3.91816191541126        5.33212040104678     
   6.16881941249477        3.97474226781785        1.35238854707650     
   6.54288241847127       0.320926693718569        7.21333364914237     
   2.51510680360138       0.216711799925217        3.35755678467512     
   1.77985891567228        7.63870706910324        7.23674162254735     
   5.85158769204160        7.54304447725208        3.25665616018187     
  0.245944427209134        7.52529249574873        4.97470267268162     
   4.14677975495569        7.79484808421511        1.03052751991737     
   4.12242051011587       0.100819461560716        5.54013654254088     
  0.191481757165725       0.208847578870004        1.80762310407002     
   1.82229619219863        4.17636438994906        7.25834393354559     
   5.86766462895357        4.16937944683826        3.29148494293317     
   6.36288226346959        3.66126155749922        7.11293786856868     
   2.34530371147070        3.83051008251973        3.41260570489986     
   4.14209510655057        3.81184659114016        5.45686801351831     
  0.187383850782721        3.74722740422070        1.61721128140553     
  0.111996580421566        4.10241487964380        5.07158199361916     
   4.16517880314142        3.98151599820934        1.23930595940825     
   1.98641319282602        1.94503390195402        5.49150211524994     
   6.14187013603363        2.06524148667337        1.65775174236041     
   2.19795697809607        5.87478751806459        5.12983483371672     
   6.17162734973784        5.96893308850235        1.08936046538588     
   5.92775367693096        5.91436301550513        5.48809147315951     
   2.04575749182257        5.90468402506742        1.71229988469392     
   2.35324400357066        2.01686931823281        1.14965540448893     
   6.01578733364410        2.02628717217895        4.94581824586414     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.126756473623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.826099333495120      -0.746968761730816       0.265303768184659     
  5.602212818822454E-002 -6.179584727584173E-002 -0.502288528030845     
 -0.183518309925377      -0.286095808504963      -0.136775567688268     
 -9.747447582883506E-002 -2.977637661621553E-002 -0.368296723181394     
 -0.177896601956073       0.298064978754899       0.233194501256993     
 -0.183246959399831      -0.201675082643131       0.368768260686800     
  -1.22378126907475       9.375409484317290E-002   1.09788361931554     
 -6.801048160191422E-002 -0.122740756680503       0.190806275180120     
  0.244631599654661       0.133208044999791      -0.296016626180553     
   1.20363106278157       0.331857910796657      -0.323676405011221     
 -0.983763877983000        1.58963085965750      -7.581312503764985E-002
 -0.516065694137830       0.847247762922620      -0.605829930568891     
  0.834875634223985       8.359551944900888E-002 -0.841345913303152     
 -0.960386573521436      -0.552053110928895       0.248037549722283     
  0.101066468576667      -1.852741013745297E-002  9.790721356513538E-002
  -1.17652039608720       0.511620668629580      -7.797214631371419E-002
 -0.416803754104371       0.347418509469055       0.140732654113375     
 -0.109437760112671       0.127811036127459       0.301534946045483     
  0.460334590916457      -0.161750155284159       0.164600007583478     
 -1.656311289271289E-002  0.126517193569850       0.580644492751415     
 -0.871423832434752       0.514651571982424      -7.808717185128819E-002
  2.975991010805509E-002 -0.240122282872372      -0.185803047497604     
  0.520842676563281      -0.119850082380666       0.144177247167082     
  0.274812652405386      -0.532460550205356      -0.229004420105182     
  0.604717483895345      -6.140882139612630E-002  0.311413323110963     
  5.575485046523939E-002  0.494533775987543      -4.607910384002459E-002
 -0.477935298056104       0.572331771697276        1.44250767267899     
  0.111601384438597      -0.492476656447061       -1.06033258409226     
  -1.28216545936442       8.078294019432176E-002  0.349977486358993     
   1.01286428196012       0.153921971919289       2.461213630603645E-002
  0.804367690885394      -0.297771093333357      -3.909478265042513E-002
  0.200922245250772       0.397643761529160      -0.502803752946826     
  2.258947460086457E-002  0.165078485598767      -9.246626358738237E-002
 -0.441774361216967      -0.661033236098990      -0.193231992306542     
  0.614566340736557      -0.934926249787510      -2.300343580261299E-002
  0.346194262021479      -0.768193773301677      -0.266985088096300     
 -0.139742877462378       0.102596959494608       0.277350390128023     
  0.260848349248748       0.203432015509373      -0.503627213835992     
 -0.227332403392185      -0.434573954349571       0.109666097517408     
  0.971719420468742      -0.449688514817502       0.101939597170895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.31424706525563        14.4976672114898       -1.45035704744939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7856572381486        5.64926536017853       0.904373681751222     
**************************************************
     Configuration num.    210
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.469244322906648E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81413061278797      -0.134970862847758      -8.170527698697808E-002
  2.965922304326860E-012   7.84894312660523      -5.680455767223839E-002
 -1.620888678399653E-012  5.681116146374911E-012   7.85367858321112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.253749542931557        1.92647473287393        7.47235506004004     
   4.09606430326815        1.78423563998274        3.53082402555061     
  1.800717836825308E-002   5.92100934999417        7.30704354224237     
   3.89917415463623        5.78516835509245        3.50465297374531     
   3.94331218485803        5.69051866032327        7.46513676845977     
  0.201505502138855        5.85866958941166        3.31113262549395     
   4.14597434642330        1.77708261246712        7.48456364873556     
  0.183122909969694        2.02383931244418        3.64267294679996     
   6.05264590774569        7.63857939748442        5.39619698055912     
   2.14055329421677        7.74909530327635        1.49636297420809     
   2.11419235881504        7.78683362119537        5.42689011478107     
   6.09619692525424        7.68651034284557        1.48368300786643     
   5.95850379908999        3.83636553975660        5.37249163688389     
   2.02048356980354        3.76747562415712        1.50912745807354     
   2.09961914291127        3.88266665088003        5.42868675123511     
   5.94001546060965        3.74047406194303        1.52593783728337     
   6.35391043702615       1.070159253827425E-002   7.36293733554448     
   2.38705257097332        7.76466278692258        3.47432866139349     
   2.12290646504530        7.50066280761361        7.37514684086507     
   5.76379029189467        7.53507488202921        3.35382680389141     
  0.144811373867876        7.50584122638843        5.15540006330268     
   4.09642540943216        7.42946610961342        1.19140824768903     
   4.07509336416840      -7.023872868705761E-002   5.70128496236168     
  0.177835009175202       0.250161486785611        1.91590866252299     
   1.91256479912076        3.98737836337256        7.34024225042098     
   5.54201053262796        3.83598523371234        3.48340080059975     
   6.21632538285162        3.62265486984227        7.38632923719757     
   2.24968459178252        3.64166087209009        3.52172766230685     
   3.97634212138979        3.53503091810531        5.78295797713544     
  3.895637798341219E-002   3.36112766653584        1.77138168603822     
  0.140148910900697        4.21681613557425        5.07448198815950     
   4.04102297025728        4.08659590053743        1.26218108480567     
   1.94899005790627        1.86091368502753        5.64566748783938     
   5.73917588324878        1.80770962730797        1.71906174955293     
   2.46222303749984        5.81148566061443        5.37833369407982     
   6.32924558053697        5.73285308186247        1.19256604449946     
   5.75140022687840        5.75500238440580        5.56899771707752     
   1.98149845214767        5.85211954725550        1.56667410438773     
   2.25728203923706        1.85197864986008        1.23541911685873     
   6.17007004790875        1.76821551880952        5.32461603357478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.678467532864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.442827195060105       0.235691208187631       0.149711067001361     
 -5.581143017304867E-002 -6.334248733221759E-002  0.439836271346337     
  0.906903610831727      -0.599390871536715      -0.408454744516982     
  0.813694325159710      -7.998838394527057E-002 -0.712401026367822     
  0.118058570137039       0.316706163032655       -1.16517638833438     
 -0.296700022134256       0.146058346018307       1.973335266950564E-002
  0.241326174203209      -0.142337235787626      -0.312235345826854     
 -0.169060574623942      -0.783622211066387       0.582320623350140     
 -0.931068825975277       0.753448720428594      -0.892365581392180     
 -0.177736289157049       0.781244130010043      -0.423274425107582     
  0.266730269035819       -1.07957778554948       0.408477430932268     
  -1.14652704864402       0.141742953086206      -0.930492666047321     
 -0.162111063332841      -0.725869518567367        1.08078108967767     
  0.791098996768194        1.09340998512117      -0.301947785696296     
 -0.260609818947909      -0.394529791163488       0.645545834430458     
  0.450794626559228       0.365105627516556      -0.728145342791198     
  6.552262709938197E-002  6.515914169930308E-002  0.945245191683469     
 -0.161073154946381       0.579610919873949      -0.273164432646549     
  -1.22985186816479       0.448830332827569       5.083190449301050E-002
 -0.100301269875342      -0.349049356087087        1.08516406816204     
  0.700803773151581       0.292440499706259       0.172456026276882     
  0.544197209449831       0.735113351428219       0.597518035690734     
  0.314589496195733       0.905849690784924      -0.182888305392473     
  0.565177343473234      -0.380829418298752      -0.346310473071730     
 -0.863056328545805       0.190533403173135        1.22228601148099     
  0.510273919787085       0.439575863155777      -0.445848064541511     
  0.280963791836189      -6.676517954450328E-002 -0.114595004125101     
  0.269859950167110      -6.204313934308046E-002  -1.24659067548596     
   1.03517975249305       7.768392202319394E-002 -0.454689696583694     
  0.686686247437441        1.27110885660096      -0.410503498361190     
 -0.374204179984316      -0.303438038618184       0.432696182137605     
 -0.475568570536937      -0.826344725895102       0.748224427021392     
 -0.452782810456265       0.413178156125989      -0.257928238989037     
 -0.411396061746595      -0.535731028127011      -0.185797717684985     
 -0.707528447807775      -0.498217137489361      -0.258270097725446     
 -0.128142787365730      -0.258629159841329       0.900263244700328     
  0.126132520276816      -0.915559108796100      -9.193018595351088E-002
 -0.732660625210856       -1.64021298673479       0.507593356907531     
  0.409963645047816      -0.225213193349330       0.478501663766266     
  0.180736070810095       0.680098908279883      -0.325544975270975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5112829340990       -8.02258925161926       -2.03802384219296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9362644940924       -1.47472398349454       -3.07195480645978     
**************************************************
     Configuration num.    211
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.469244322906648E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77306351964575       6.518296527226762E-002 -0.144482671809378     
  2.938956084818438E-012   7.89370114461387       1.102843906518695E-002
 -1.938753408493214E-012  5.702799432600784E-012   7.87747250010940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.235456469411340        1.89688454081054        7.69343384114183     
   3.93313441636773        2.02017525983997        3.46427345787043     
  9.805175085258808E-002   5.96491288582530        7.47633826362445     
   3.98008566933154        5.74042980879820        3.47921978532748     
   4.08693935328650        5.87272562811752        7.39244622600944     
  7.056813856610900E-002   5.91067651421269        3.61689524949630     
   4.26293320770433        1.91611102414781        7.56051642090022     
  8.210877604068760E-002   1.99744639681176        3.62036709818828     
   5.92043223532896       6.179512269196530E-002   5.47988131624212     
   2.03601463769004        7.90777324360780        1.60352069281661     
   2.00485042196808       2.887693401799222E-002   5.50966745769432     
   5.95275248327190        7.90186741692939        1.53422796908067     
   5.93409262675815        3.91832025086060        5.49211005407864     
   2.16178958980247        3.97040616854128        1.56574823921842     
   2.02240281221965        3.91333240877682        5.57008766721339     
   5.98147823095594        3.96388483901778        1.52556096284483     
   6.22486244038081       0.290958266811273        7.43087136169271     
   2.39428005919057        7.90748338368077        3.52387908354623     
   1.87827762700468        7.72332633396890        7.52329264959202     
   5.82740975778469        7.70416285123612        3.54966327047106     
  7.555574585918323E-002   7.73789486380490        5.25036713563101     
   4.03891106445804        7.74142947245251        1.23000990196051     
   4.02039263870692       0.254255261863419        5.61227795378437     
  0.149473774662614       0.284005701661575        1.80275573508904     
   1.85247912624439        3.99042560115395        7.49894012360594     
   5.74907900335957        4.28905171162727        3.47137281804457     
   6.18981851600924        3.47678574746246        7.43588723478952     
   2.29914870216905        3.83292785544587        3.54803363221367     
   3.99563003656239        3.91646168085921        5.77338947136164     
  0.110198437559810        3.88805770705364        1.99936330085720     
  9.474460638533876E-002   4.11356556932323        5.44233415466556     
   4.12045741395816        4.20793514711450        1.26826294696553     
   2.00672593294293        1.95572434205116        5.71276967408940     
   5.92658187793051        1.99100077087361        1.88852182993956     
   2.17220550742987        5.93251232033823        5.39970478693905     
   6.05255993671382        5.87134121350953       0.965232821099905     
   5.71592255368037        5.97683510506010        5.66373650024745     
   2.03173373422095        5.92910687829044        1.68153517776428     
   2.29422332258109        1.92152923924978        1.39253601519612     
   5.96070719480911        1.98673405075282        5.08978262073704     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.702955761830     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.585665998324183       0.263357043285520      -0.264350774962404     
  0.626506394369193      -0.636817630222016       0.553386663311251     
  0.433864211839921      -0.409469861847489      -0.373429724477510     
 -0.670779185186106        1.55799874275445       0.403390923913458     
  -1.13044107428458       0.631994296461270      -0.112876654277040     
  0.132601350742747      -0.225829687264011      -0.294346171643363     
 -0.905357541849592       0.155464687211645      -0.392601289281595     
  0.125664697183052      -2.188007308281469E-002  0.277017915834966     
 -0.141777128711258      -0.616889920176947      -0.910165407649765     
   1.66480704433647       -1.10929531907577      -0.370640534356637     
   1.33280424030489      -0.786445572849918       0.183990574592413     
  0.294507494078282      -0.202949933160018       0.412121109048152     
  1.512839738014686E-002  0.671502909460736      -0.268923896438440     
  -1.31186629516110      -0.276032245417965      -7.526320090873306E-002
  0.854364309343503       0.605434003102421      -0.173326661491208     
  0.738673603537543      -0.161804736047831      -0.608504296477078     
 -8.050997656431513E-002 -6.785315076719162E-002 -0.222351243540739     
 -0.383328573745821       0.490185966537175       0.491389090478643     
 -0.429253545093221       3.476493223757807E-002 -0.775662610792136     
 -0.414519130380545      -0.577513366470424       -1.19112556988121     
  0.646892808105436       0.263862704354867       0.574471126972892     
 -3.655725056592735E-002  0.166906597030777       0.316648278795259     
 -0.708964266671604      -0.114864659050450       0.601653705251788     
 -0.439782404481766      -0.594536525674194       0.301696544057964     
 -0.362162514746927       0.365604572570994       0.326639960090961     
  0.534845051637751      -0.364811754368512       0.270059986360315     
 -0.143354078487824       0.535083705566347       0.152368610923187     
 -9.317753678248858E-003 -0.176235354597066       0.318557138715920     
  3.643161070162839E-002 -0.450173696683019      -0.318703059104305     
   1.25464790801571      -0.176623458881424      -0.457954356007628     
 -0.283924083562859      -0.289174536710522      -0.184492202590928     
  -1.53527165897041      -0.825195445622235       0.353648189710397     
 -0.601842499688173       0.237047704795146      -0.207749903935359     
 -0.759609943145096       7.005655744477891E-002 -0.236050517061305     
 -6.551065637470366E-002 -0.116956992819484      -7.362462615228520E-002
  0.474502146916820       0.815289251133597        1.23122293096246     
  0.696551610305086      -0.177889009119227       7.356076742738069E-002
 -0.610011690236415      -0.124561487936107       0.226213538595334     
  0.184492688749617        1.21637704442364       0.261191028662275     
  0.388368840734726       0.420941739987590       0.184393621489308     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.8277609940196       -12.4844336899395       -27.7809290394464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6202825007597       -1.68665894623212        10.8488952408829     
**************************************************
     Configuration num.    212
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.469244322906648E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77380758931773       7.572193689057677E-002 -0.140647772531465     
  2.940822769439704E-012   7.89314706267061       1.467191793924964E-002
 -1.944820790161741E-012  5.697979760336730E-012   7.87967561187875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.227790828995137        1.89653714747452        7.70681498017737     
   3.94447954528554        2.04162118875975        3.47283796156024     
  0.108683857536162        5.96746640839298        7.48748674807658     
   3.99087760591006        5.75359044142910        3.47844899272287     
   4.07786069123779        5.89287616029809        7.38400820918666     
  5.040737359039463E-002   5.91048745142096        3.63477084394850     
   4.25627568551217        1.93106451376691        7.57090099645685     
  8.475110618384971E-002   1.98511493044702        3.61603496472375     
   5.91149441952247       6.457340221387350E-002   5.48620244482255     
   2.03135676090175        7.91073897404054        1.61138089545358     
   2.00083386069775       3.355963599073890E-002   5.51907518014194     
   5.94298192112903        7.91396330373305        1.53869114554498     
   5.93326843274854        3.93527793182686        5.49786624854599     
   2.17244558041225        3.97752408906032        1.57354007303827     
   2.03727609865432        3.91449193730871        5.57991109717937     
   5.99325590640593        3.97855972066221        1.53732181043660     
   6.23300372176696       0.296068861078751        7.45736332351465     
   2.40596432756359        7.88515422115178        3.55451140549457     
   1.88138274736234        7.70344693650230        7.52955329257025     
   5.79484948862047        7.69811024540585        3.52795899757443     
  6.306686028464900E-002   7.74009169823277        5.27192174911046     
   4.03053743716852        7.79953919142615        1.25243620689037     
   3.97340594070848       0.220325432890692        5.62078887073772     
  0.116655319879387       0.286664171845916        1.80844159388300     
   1.85139330155137        4.00360132590747        7.49161345298050     
   5.74283674676521        4.27027479132053        3.47664506613224     
   6.20626222291326        3.45508511800410        7.41195250931837     
   2.33238217871136        3.85386430585991        3.60481587106597     
   3.97331349447854        3.88508407215566        5.75831320226747     
  0.122622388522771        3.87650139524017        1.99708386003987     
  9.628297536224244E-002   4.11274309412226        5.46074496205849     
   4.13566857980646        4.20835180697567        1.29323882869544     
   2.00372930303304        1.92634709477425        5.72428330291645     
   5.89988691550582        1.99841574369907        1.91281750602585     
   2.18645348601341        5.95382787522201        5.40170037998566     
   6.05911912856652        5.87088621566789       0.920253197654868     
   5.75104685358449        5.99767086960083        5.65906944577850     
   2.01634221404429        5.96572768090398        1.68519071877718     
   2.30510695090983        1.94458891755849        1.41998134771582     
   5.95299860367039        1.98705684208734        5.11008261974470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.640404917554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.746686506741998       0.208814800230737      -0.289272719046287     
  0.551302896588344      -0.756129125486498       0.559471382161454     
  0.507498288129665      -0.434295574351133      -0.479433110637325     
 -0.744132066054739        1.55600338339101       0.416698944004408     
  -1.06328362553598       0.542317937185170      -5.608398904408528E-002
  0.239752521766427      -0.224405181875674      -0.277225648135093     
 -0.838481829700117       0.139599972880041      -0.430104154115313     
  7.357716666183763E-002  4.556162917748102E-002  0.373042591134076     
 -0.302597662188056      -0.389208844162862      -0.883419066169836     
   1.45224760967196      -0.694124171339780      -8.873258905502442E-002
   1.20236485526115       -1.15874926762301       0.112647052681171     
  0.246305565777497      -0.218510774935827       0.402620898082308     
  3.468942789438372E-002  0.315553050747713      -0.296593347045047     
  -1.36902378604127      -9.337845497791347E-002  0.142278203541033     
  0.324690013846384       0.498428687203271      -0.239939971825519     
  0.692478786212500      -0.387532934404432       -1.00508845741074     
 -0.224006960754860      -2.283169217658101E-002 -0.704501209909453     
 -0.546358009185332       0.683491776407054       6.161126668866347E-002
 -0.415859308945008       0.203144061128507      -0.635555140019563     
 -0.289950502802691      -0.589424149982413      -0.609207659959787     
  0.619665215149073       0.282512673390682       0.464326771108943     
 -8.652675368982919E-002 -0.139558892512655       0.154869857216896     
  0.117496197866065      -4.148481855981133E-002  0.695815398779804     
  0.171439714747964      -0.630954106444457       0.299010484349340     
 -0.252120827693729       0.337673231031414       0.869306549670672     
  0.584110230532830      -0.157938694929948       0.311368762293376     
 -0.409891117346171       0.795024166153172       0.600801328868935     
 -0.217749023643725      -0.165469153744516      -0.559598747751085     
  0.613142454394700      -0.198560240069944      -9.187799136695640E-002
   1.23459434742837      -0.123428205804294      -0.417344635867942     
 -0.215824577173638      -0.268406497751253      -0.305559359213367     
  -1.65090680305949      -0.648585643383778       0.115473807825069     
 -0.689595968325314        1.06035926172746      -0.131788156987993     
 -0.589728635791058       0.125457275520144      -0.323927882476814     
 -0.106905332404249      -0.600060223938633      -6.124728330667557E-003
  0.284772506032303       0.852345500533019        1.52533010635828     
  0.452999901633923      -0.560174703702423       0.153626081019251     
 -0.532607365244145      -0.704799750819309       0.232166824951542     
  1.771139664719769E-002   1.01804448655323       0.219304661648809     
  0.375912802965550       0.550569225196519       0.119229867756394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2818788358147       -12.9094015681874       -28.4903627560016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1740954657939       -4.39990121119437        10.4915306685941     
**************************************************
     Configuration num.    213
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.531943478303636E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77396767968972       8.587206175266507E-002 -0.136971012784206     
  2.940240229813355E-012   7.89234392438426       1.837361235756734E-002
 -1.948565937605113E-012  5.693124666012430E-012   7.88106985650345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.222529292102432        1.89679331575797        7.71987431488080     
   3.95602109515477        2.06035882145649        3.48258752999903     
  0.120000819908926        5.96957032764112        7.49759730674837     
   3.99900794912764        5.77091399021439        3.47851879316735     
   4.06480945295866        5.91269210971101        7.37419518483024     
  3.145612562739027E-002   5.90910610384156        3.65068486078904     
   4.24780773365602        1.94598830550289        7.57939880177691     
  8.703803748614561E-002   1.97292264774019        3.61167705355487     
   5.90120437470584       6.571799705420160E-002   5.49042348510864     
   2.03186138761590        7.91136633854625        1.62076638512445     
   2.00010413886529       3.606465285732002E-002   5.52761008006735     
   5.93320766414426        7.92542973548096        1.54481541855375     
   5.93212996440350        3.95267246207956        5.50213994882168     
   2.17835296639191        3.98376421396391        1.58075594216468     
   2.05260197444802        3.91649684729358        5.58908340663332     
   6.00640647646901        3.99172016620451        1.54629753152405     
   6.23629257764865       0.302196625741892        7.47363375990055     
   2.40958286883103        7.87201764079877        3.58261449479384     
   1.87569601145490        7.68341325714917        7.52620761314780     
   5.75873811059621        7.68117159308692        3.49859282786982     
  5.769189149497354E-002   7.74427258752028        5.29963365871336     
   4.01627882932179        7.85324075263356        1.27885648374986     
   3.92565678824955       0.183376619436817        5.63885383535259     
  8.792349795399235E-002  0.279834958974814        1.82039981414615     
   1.84796846069034        4.02181034759092        7.49618902653413     
   5.74339322302544        4.24618598107072        3.48501562524165     
   6.22017059351842        3.44732258092127        7.39252024978901     
   2.36354764372526        3.87339054496070        3.65023147396906     
   3.95772499187933        3.84774338443832        5.74207382816660     
  0.152763376614388        3.85957676473616        1.98688319521565     
  9.518565984526459E-002   4.11003646455460        5.47162678213529     
   4.12898568276004        4.19882981804328        1.31975274868648     
   1.99197569418022        1.91242505182890        5.73369648812922     
   5.86413942585384        2.00623792339298        1.93041323313133     
   2.19687885112490        5.96320603940275        5.40379079772255     
   6.06803236228818        5.88084807492932       0.896641249877948     
   5.79130153257433        6.00995178459673        5.65720852399484     
   1.99281514865514        5.99265266498931        1.69138532154002     
   2.31580602080055        1.98070457412644        1.45067982670174     
   5.95088778072129        1.99571693047477        5.13372326608178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.573603474306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.855490233682757       0.139697643369601      -0.316869457127358     
  0.452965962802564      -0.818753288935539       0.562672701681879     
  0.520417693955220      -0.460574081510312      -0.567392608444173     
 -0.757007712617973        1.43252495810699       0.398882355751672     
 -0.934373225911300       0.426839069048982       3.898059085823768E-002
  0.338338378569040      -0.214206006353665      -0.244170117712561     
 -0.758149057054633       0.151488727163653      -0.437638440871015     
  3.477414140808200E-002  0.116505565985337       0.468519650622564     
 -0.312862885950172      -0.100981968262613      -0.812737931453305     
   1.17926208028150      -0.194323392709488       4.362795754445495E-002
  0.922420525431074       -1.34335896026716       3.521543788809690E-002
  0.156703198083005      -0.230987800013071       0.226968185599805     
  8.399475378035484E-002  4.699819539415859E-002 -0.327601154959552     
  -1.44984934850144       7.381234283413876E-002  0.302548378362866     
 -0.307052505448932       0.464486285499778      -0.182354029125033     
  0.476913532333922      -0.439203359872653       -1.24001754420483     
 -0.309317302452367       3.173578781096117E-002 -0.956410692271295     
 -0.636019454984734       0.811701385108684      -0.294912263159468     
 -0.340786102433612       0.374714169003941      -0.314518934511535     
 -0.161085092738099      -0.549680121243555       1.055675169442196E-002
  0.442176021197087       0.269637265798445       0.299066208253488     
 -9.084156281788296E-002 -0.404635521420311      -1.339760488720400E-002
  0.977047908400296       2.300176629028108E-002  0.715044365312189     
  0.668511105299812      -0.597563642098255       0.261957583397511     
 -0.142128607346709       0.291441759413235        1.07928704967428     
  0.547940612290434       3.497674472004846E-002  0.269870149704268     
 -0.608829381185589       0.990286246082087       0.956888360813195     
 -0.382233648785332      -0.167805180339712       -1.21843240992092     
   1.09790953769365      -1.976008345409373E-002  0.177793905465745     
  0.839826149677057      -8.044276036378929E-002 -0.366086626954537     
 -4.563039210523055E-002 -0.190761095426215      -0.405183246989077     
  -1.18582117068118      -0.404885601916085      -7.338135648960752E-002
 -0.720938783632656        1.48291849320918      -7.178965363961155E-002
 -0.327981761373068       0.146428395198021      -0.404307978647490     
 -0.118294811656160      -0.913404371795794       4.201524876779882E-002
  3.962796990386354E-002  0.726639178745526        1.73813041273938     
  0.200906766534295      -0.780965819400681       0.202720778619059     
 -0.430482039428664       -1.06716816052670       0.239243713012736     
 -0.141137830846994       0.538424523749831       0.156814677763993     
  0.325971351178933       0.405254585240909       1.636571264355212E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.71391294948424       -13.5111451983566       -27.1605426394114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0191883021505       -6.38800754404874        9.81118048941973     
**************************************************
     Configuration num.    214
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.531943478303636E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77337418374052       9.497792449677019E-002 -0.132969749422752     
  2.936227440606695E-012   7.89083534661364       2.204051049976671E-002
 -1.944913255408797E-012  5.696696901916651E-012   7.88177246900400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.221114140279495        1.89658921914726        7.73115196723669     
   3.96703607178841        2.07548347125898        3.49281183949383     
  0.132599789990836        5.96983816088453        7.50521228115528     
   4.00405121723836        5.79033508370702        3.47840686384685     
   4.04897501918500        5.93192841717649        7.36463091642284     
  1.392821572452004E-002   5.90704683969476        3.66531440916121     
   4.23648744623257        1.95913653739842        7.58584557061732     
  9.021416254696324E-002   1.96130355364187        3.60872940464321     
   5.88861751938106        7.95671251769083        5.51406951756682     
   2.03617625534765        7.91028023286844        1.63102125449627     
   2.00111332688238       3.608901350979821E-002   5.53466354213233     
   5.92311453655202        7.93655583827027        1.55186081949571     
   5.93093752052859        3.96863077272924        5.50587502665786     
   2.18074946088396        3.98906385700823        1.58947783244391     
   2.06728061307694        3.91765466002113        5.59720709347042     
   6.02042575064973        4.00243402154009        1.55179364388525     
   6.23478464546651       0.308702605367848        7.47514821740903     
   2.40315044928170        7.87095834137652        3.60771820405669     
   1.86289323204605        7.67015354748225        7.51872990365113     
   5.72265537414950        7.65454541558480        3.47224104623112     
  5.692385386069675E-002   7.74942447666908        5.33065979407246     
   3.99617457994473        7.90013702641637        1.30554501033783     
   3.89165526017831       0.144484598116149        5.66915641370452     
  6.775050646990995E-002  0.266260207592889        1.83680959685947     
   1.84561153814608        4.04149548488961        7.51753961037682     
   5.75040461234768        4.21883652513514        3.49565118024516     
   6.22719366593196        3.45692261890275        7.38523035518837     
   2.38993353048475        3.88549250836959        3.67554252447314     
   3.95939274048445        3.80751163762042        5.72668497541753     
  0.195270967500851        3.84014263262648        1.97204564901025     
  9.237650039344220E-002   4.10479687804469        5.47463962963920     
   4.10596084558940        4.18432320022859        1.34528430549357     
   1.96824779945059        1.92098438949720        5.74015972364635     
   5.82586129518344        2.01432563959809        1.94109312067057     
   2.20403049247808        5.95676989759374        5.40687966362895     
   6.07521481520285        5.89583376379394       0.899202567011744     
   5.83321009986357        6.00642147427234        5.65794898121152     
   1.96326738281008        6.00799130680721        1.70111665812347     
   2.32572580651936        2.02107842155906        1.48683730267343     
   5.95078403991015        2.00870748478312        5.15814627418298     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.621314542448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.855715942377227       9.867869398897611E-002 -0.348077534275614     
  0.345124845116333      -0.835616906317593       0.566779738590021     
  0.417430158616247      -0.479390070771144      -0.583670745575668     
 -0.747881318970888        1.20548945457343       0.358767429117442     
 -0.758616799999978       0.296475166535005       0.164077165794049     
  0.421791798916714      -0.192710060827786      -0.221564057810898     
 -0.662858709088180       0.183056120305169      -0.414571190068136     
  1.804655678529717E-002  0.188889886416042       0.552691299014122     
 -0.168006686171817       0.105829031434457      -0.703703861586060     
  0.845538143404558       0.212095974777768       0.106626826588112     
  0.558782126821913       -1.19418157827793      -3.934583747618908E-002
  6.527224524317414E-002 -0.244796999745737      -7.354100445473907E-002
  0.198955066026404      -0.184635498904415      -0.364064178407759     
  -1.56257620179495       0.251737264766634       0.431707648527163     
 -0.779973244781742       0.480184705946487      -7.164731206655520E-002
  0.192364996030219      -0.403519512983267       -1.27374578386978     
 -0.344660756609288       6.667117310592140E-002 -0.854628704276825     
 -0.631294649405658       0.844034544580843      -0.556535834098551     
 -0.219136342690151       0.494686755707717       9.875443669218151E-002
 -4.903507189205076E-002 -0.441731536687444       0.488584315945025     
  0.218870104143329       0.219296858912705       9.044524560968671E-002
  3.290389524355228E-002 -0.621213527548455      -0.161389608623400     
   1.59819637506648       0.141550541199996       0.684389178132853     
  0.935377705540189      -0.517269021256530       0.194035424884383     
 -1.702862208409410E-002  0.228794573681754       0.852074047105283     
  0.440470735444627       0.203995807129925       0.182418870775938     
 -0.678829059007759        1.07156374679651        1.14381987763342     
 -0.503970891813615      -0.140935498268795       -1.48515279861200     
   1.19098692280651       0.106719351751793       0.431986175833512     
  0.159856722967936      -5.269332230507612E-002 -0.284578931771895     
  0.214114317177216      -0.112885456206292      -0.442270490432871     
 -0.340281606476725      -0.136215937460511      -0.195271688239522     
 -0.653979272025019        1.26333858762648      -6.250036812971332E-002
 -2.561965905865582E-002  0.118464296782774      -0.484804156192009     
 -0.109740321411183      -0.927968314133051       7.586293798120397E-002
 -0.146753047276793       0.579114750149660        1.76657057837792     
 -3.007101972585805E-002 -0.735023369156083       0.203168719494372     
 -0.305633599850384       -1.20252346641080       0.239509885348881     
 -0.253414372878552      -5.230502851119895E-002  5.001100318287090E-002
  0.279007538383504       0.115940922015820      -6.360551166510835E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2103766865818       -15.0108781413668       -26.8585383649334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2212001922646       -7.87533100241227        8.74827658145611     
**************************************************
     Configuration num.    215
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.531943478303636E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77271249531564       0.102113402845849      -0.130411442785766     
  2.937416942469084E-012   7.89027378271334       2.671380568533404E-002
 -1.945110765589526E-012  5.693867290516184E-012   7.88085036700770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.222569818547261        1.89749044121967        7.73938481811602     
   3.97903615622167        2.08704050247394        3.50422025554457     
  0.146133622760697        5.97076474365791        7.51104773744352     
   4.00652748489826        5.81149549818565        3.47883549874745     
   4.03089384774988        5.95145587095755        7.35527838279084     
   7.76974696098723        6.00721422975775        3.54950634267523     
   4.22345370484920        1.97094540845267        7.58856269493552     
  9.394238327091602E-002   1.95083611598486        3.60763680426923     
   5.87549385597556        7.95511606562007        5.51633262392226     
   2.04314544000786        7.91064541871303        1.64222046547397     
   2.00311956252726       3.252341999397673E-002   5.54031103361182     
   5.91355349533521        7.94646071053711        1.55882479101820     
   5.92969421722096        3.98276301163210        5.50587935407928     
   2.17986067941206        3.99541530028795        1.59932368126204     
   2.08150257627102        3.91859179453881        5.60382556078532     
   6.03658611054904        4.01056642015832        1.55311219416041     
   6.22851312099038       0.316379832837663        7.46262734670432     
   2.38557694617931        7.88161638365389        3.62289265023088     
   1.84659669220336        7.66707031504815        7.51298638306311     
   5.68835803796830        7.62188781661534        3.45531038087848     
  5.779077898766435E-002   7.75787262228843        5.35918937264080     
   3.97695497454945        7.93807109435198        1.32988767695424     
   3.88266174179271       0.108202733022219        5.70883595955743     
  6.040703738578376E-002  0.246081976352926        1.85448284003882     
   1.84388161600008        4.06317334197673        7.54668071730162     
   5.76453072668942        4.19217834458307        3.51043510486214     
   6.22546670503167        3.47996604096816        7.39347381655287     
   2.41308102338323        3.89156390681540        3.68197813120575     
   3.98142835066085        3.76804705026766        5.71604509359107     
  0.238173578679167        3.81980936327874        1.95158178972710     
  9.408168977790965E-002   4.09775463449585        5.46981809834358     
   4.07742474427307        4.16641837888460        1.36716768049927     
   1.93528698409631        1.94557314464431        5.74359329675078     
   5.78732387553296        2.02023740175534        1.94506806217323     
   2.20909702345966        5.93707482886091        5.41137215983202     
   6.07857475270524        5.92030709462308       0.924306442723937     
   5.87500760862399        5.98786627009215        5.65996266297212     
   1.92677267176081        6.00813418824791        1.71318886272199     
   2.33010645176528        2.05959662662087        1.52372743519453     
   5.95087448287182        2.02340108684039        5.17915871016158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.778199624143     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.774561579036917       8.882089558656703E-002 -0.380145076123572     
  0.222044030434428      -0.825324325457465       0.554335375582353     
  0.211075709270773      -0.494741648422510      -0.513220772574025     
 -0.768955745842556       0.908472377948011       0.284544523696166     
 -0.556616921419828       0.150153173554920       0.326647289882053     
  0.494217309051457      -0.151726844104981      -0.241401096059493     
 -0.561825109286100       0.212094260801931      -0.343935596810616     
  2.857673266761523E-002  0.242964991455733       0.610361348556757     
  8.009901963794874E-002  0.168896373976114      -0.571899054574560     
  0.471434314430839       0.366951961195706       0.141646625992283     
  0.307975718388859      -0.808610634286296      -0.172754744065398     
  6.452736861763360E-002 -0.260478680094078      -0.359152410992460     
  0.496573114536995      -0.411855643765203      -0.210951395115559     
  -1.61102381719993       0.397301868796439       0.565713670008789     
 -0.933017923137978       0.493268450791687      -4.354995019664283E-002
 -0.114314490777992      -0.342638122188046       -1.09414527864417     
 -0.379763793320268       8.678175348166735E-002 -0.555138186284128     
 -0.522366486964760       0.787183497175389      -0.601715537943221     
 -7.909625924049135E-002  0.550458811439941       0.482351445615936     
  0.119730037293569      -0.247037261555598       0.799920105811416     
  4.278258223171944E-002  0.135805254650129      -0.107064934400383     
  0.218684824074227      -0.778624769914958      -0.286579246211805     
   1.71822339106611       0.275965256451096       0.564736761531359     
  0.910355615040161      -0.399455282046354       0.119994978017070     
  0.100503275973650       0.136757456021864       0.370237727767311     
  0.324839334562054       0.344290106610709       2.513924659236806E-002
 -0.684544785794158        1.07747070139446        1.03974607137001     
 -0.581492208899312      -8.716385444100314E-002  -1.38779827693583     
  0.753149120919082       0.272255752586873       0.569111584696952     
 -0.630376099086440      -3.910169438053035E-002 -0.127854546500842     
  0.427997373034312      -8.029545743837514E-002 -0.411898287033925     
  0.586114665559570       0.137786032315573      -0.292402344643592     
 -0.488906985662363       0.599132202075165      -6.722739141698936E-002
  0.310017515474400       9.557075092894463E-002 -0.576463684556347     
 -6.688719673276372E-002 -0.633765217770096       9.210197922558901E-002
 -0.228683996036705       0.376772835747877        1.60579667140287     
 -0.268821645576193      -0.401316647565847       0.185498152729279     
 -0.152374163649948       -1.01452268308573       0.234078447262561     
 -0.289129764152411      -0.675583886408236      -8.676335864770719E-002
  0.253148410148044      -0.257802240839045      -0.139294745400711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8850758937653       -17.1780873106088       -27.1425927588282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.23454091269623       -8.48169432469214        7.15260986298475     
**************************************************
     Configuration num.    216
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.531943478303636E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78383408396110      -8.401361824860665E-002 -0.165637508921498     
  3.181889897663485E-012   7.85080273768539      -0.106885278031889     
 -2.555719925441401E-012  5.639657007437771E-012   7.83537908245780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74650994957372        2.10758264980681       0.173408544908540     
   3.93633074233047        2.19923701247597        4.14921892776494     
   7.54381587243370        6.09499926270636      -8.305825693203210E-002
   3.67269893076612        6.15456681074577        3.91564565262036     
   3.61490177373821        6.17903380570414       0.249583983524085     
   7.60938215656521        6.07160212617963        3.75556896305259     
   3.77829245007531        2.30111005550551       0.100609546620786     
   7.76798600630825        2.15867734005180        4.14433127380534     
   5.64989697107718       0.231862385959019        6.06156075575092     
   1.82583213223690       0.292927742220181        2.30883518482676     
   1.77038319770210       0.208530149045290        6.14881231031901     
   5.70405321313876       0.276173574957993        2.16679871858586     
   5.79319252729190        4.19261043863009        5.96631536436896     
   1.81980289417805        4.20071796953869        2.19501493997165     
   1.85915174211050        4.24541699713006        6.01496558788845     
   5.73210733263837        4.23741745929922        2.06560492272816     
   5.81624958361837       0.402581921917761       0.191014203878314     
   2.22489804801739       0.396434045838611        4.22279453912926     
   1.56828851883066       0.100199232005474       0.293417195108397     
   5.63077814606991       5.065039102189597E-002   4.16278198913881     
   7.53701713708352        7.67911506581554        5.75268992971282     
   3.81471405242557       0.153248741384589        2.28438180540577     
   3.65747949673619       0.607106857431333        6.22916839581484     
   7.67662880515707       0.452189041228322        2.17423206455757     
   1.73209311335647        4.42708273524678       0.104451085248529     
   5.68670172458459        4.56424770457497        3.98463121229014     
   5.90525953317893        4.03332520947539       1.336470056937660E-002
   1.94637693569129        3.98732133383021        4.03633791874640     
   3.82296890166929        3.82257691472009        6.05770685125728     
   7.65875157706570        4.02640320120108        1.95185851475032     
   7.69411148117916        4.41827213079132        5.68959693320334     
   3.77511368985992        4.22399134209318        1.95325994521540     
   1.43104036578316        2.23311961111516        6.28500549457884     
   5.80602866939164        2.27093827705773        2.30109002453346     
   2.03740556481420        6.22840843794225        5.94170352038093     
   5.73549192337109        6.18823526288588        1.91060212110384     
   5.30407572882876        6.15588251888596        6.36016102708403     
   1.77194092323674        6.12171386621873        2.37005244358033     
   1.97139894438554        2.21757531603066        1.98558445544627     
   5.98239604154411        2.23138181165202        5.79154162612862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.654002070016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.578089016576058       0.274873760410613       0.252471554300808     
 -0.183253775214820       7.330619652172564E-002 -0.322293439460998     
  5.817651807740096E-002 -3.261363211208369E-002  0.315331609621761     
  0.806559143044666      -4.903986399075399E-002  0.880699973367222     
  4.933883829201004E-002  0.136557909874878      -0.158152559739935     
 -2.380019814189403E-003  0.455509565433534       0.623841266609364     
  4.907437615240234E-002  2.669743911300642E-002  0.706043309862822     
 -0.220860808965104      -2.496949616086872E-002 -0.604249313563172     
 -0.388736761639330      -2.227749863854120E-002  0.539596090062401     
  0.159527681339134       0.120781114858030       -1.20946520403942     
 -0.357722964231480        2.13947616815459       0.305751433703675     
  0.952765583789666       0.590864930657974      -2.851024669675726E-002
  -1.32505408820817       0.439943497160380      -0.712990225571196     
 -8.325513124209942E-002  -1.01679834463062       -2.34974978143062     
 -0.231896055967370      -0.505653571189837       0.172443633922828     
  9.176598922759724E-002 -0.973675430101312      -0.773643535208560     
 -0.245681764927627       0.409796319219898       0.277392343823296     
  -1.12162834806359       0.223287067664211       3.794031909919360E-002
  0.305201197478582      -0.217181281044920       5.764498418528974E-002
 -0.201209978788993      -5.430467047499292E-002 -0.973768526206612     
   1.19876587844316      -8.719055725657291E-003 -0.119351359341550     
  -1.04837207111510       4.164146665255405E-002 -0.893702324348607     
   1.00851683529696      -0.107385829139341       0.316784189660042     
  0.117447138248789      -0.581351251426980       0.669679057612872     
  1.089909646128302E-002  1.196249535035004E-002  0.843059260063452     
 -0.438571242586962      -0.394228830213477       0.349829812092382     
 -0.170490548110762      -0.420735076943362        1.42205047604885     
  0.215320811256713      -0.194772256907447        1.68947685795549     
 -0.359546649898615       0.403497328334087      -5.833536836759681E-002
  0.504851038234371       0.439133709483269       0.526775199585501     
  0.284201861029884       0.382320985169989       6.304587275985388E-002
  7.689112637507145E-002  0.224317268204049       2.352796612974074E-002
  0.639090590323778       0.109168087564824      -0.271665533266010     
 -0.766314703429690      -0.208370619057152       0.333544383570945     
  0.591702451050837       -1.98287081943327      -0.543909820302570     
  0.389244678565811      -0.233190966609847      -0.522845760221675     
  0.370942048282735      -0.263150313162044      -0.696344815044434     
 -0.296052781604901        1.04721620078743      -0.149012730021891     
  0.130546298107838       0.170129049769072      -9.241360691675062E-003
  7.667803723406252E-003 -0.425919748628388      -1.239346866715242E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5273932674054       -3.01610826092683        11.6196803610643     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.72261036041188        9.69359759780068        15.7825816330601     
**************************************************
     Configuration num.    217
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.531943478303636E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78304464179088      -8.808428135158487E-002 -0.165560142822432     
  3.179009923224335E-012   7.84481582336984      -0.112777839045430     
 -2.565349547695511E-012  5.638047414956760E-012   7.83506323563515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75817332381770        2.09752696981527       0.171606277258933     
   3.93907012594303        2.19323690974737        4.14524963452982     
   7.55545725532516        6.07064518114760      -8.320991534454447E-002
   3.67060022855142        6.16823882346660        3.90317631141522     
   3.62052323777368        6.18283782666127       0.256909270165234     
   7.61699174378334        6.06317097529412        3.75481515824410     
   3.78171051041687        2.31267564127964       0.112626158478961     
   7.75540787981999        2.14519168106421        4.14723025835407     
   5.64227145704815       0.243936003176064        6.06355474821062     
   1.83116043691046       0.293745045679919        2.30362134375647     
   1.75816011936808       0.213551739806964        6.16025092788191     
   5.70190531963805       0.272234776716111        2.16618213426451     
   5.78294881086504        4.18311764272328        5.97902744468246     
   1.82550222982427        4.19711962855091        2.18900352155133     
   1.85709640383490        4.24144010339123        6.01972510387981     
   5.72867464454607        4.24159980134090        2.06084704001378     
   5.80736688442440       0.404725595490664       0.188818728000395     
   2.22862169523190       0.390943960623493        4.21718590569789     
   1.56725129580613       0.128885761209069       0.296663356454582     
   5.65061827000478       8.213289191136468E-002   4.15621802985942     
   7.54611293902098        7.67442182305093        5.75173571879431     
   3.82074947469037       0.146404870948715        2.26635837650222     
   3.64742534560385       0.606470961197263        6.21838880094339     
   7.66827912933255       0.433725087406111        2.16505952006039     
   1.70884409811113        4.39862213856359       0.126325237416223     
   5.67449901595949        4.56131516561173        4.02754640688048     
   5.89860419448297        4.02435475803995       2.837740137107591E-002
   1.92436366997258        3.98284251476144        4.02361030098574     
   3.80545527815008        3.80459129017319        6.06603585078894     
   7.66163338457873        4.06036415323123        2.01248444685966     
   7.67298851871577        4.42146124176593        5.69513268107128     
   3.77645294138699        4.18983405029202        1.98208487872734     
   1.41385282187077        2.19628109677359        6.28659136546536     
   5.77723424292313        2.26282372841822        2.31651175370601     
   2.05883357524289        6.24848577175651        5.91985773732719     
   5.73406748699953        6.19359170597385        1.91813881721485     
   5.28476174610220        6.13035076188342        6.35595932724359     
   1.76954145314461        6.12212208276733        2.35505666018207     
   1.98028784148965        2.21530901393396        1.98866151145004     
   5.95177213471837        2.19099440270081        5.75379568684788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.637974799432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.662360370552188       0.330072325149833       0.399771530920024     
 -0.271985848512349       0.166000820003070      -0.334600089788952     
 -8.379958529410453E-003  9.689674682678218E-002  0.303473060489182     
  0.863423394661883      -0.154087497108265       0.980993541593931     
 -7.904988121968017E-004  8.492634737033788E-002 -0.242896990787357     
 -5.920684681897944E-002  0.406819204927760       0.645410448500035     
  3.764101170893651E-002 -0.156584198924465       0.659441371795085     
 -0.189697362316029       1.450848777512744E-002 -0.698155735719424     
 -0.335796436826070      -0.646691266769191       0.431327459330260     
 -1.354062569641226E-002  0.175405010795346       -1.05722416832284     
 -0.113885667957174        2.24343291742801       7.881377413300086E-002
   1.11523108654970       0.851056859059156      -8.522624051275822E-002
  -1.47669873766461       0.223051195765655      -0.813290524274741     
 -0.167015165291081      -0.952940471997239       -2.20630208459993     
 -0.379189179398562      -0.431676482718661       1.663344363369404E-002
  0.155297272622655       -1.14409513269288      -0.214846154761271     
 -0.229883134788360       0.378838867267319       0.308910322672474     
  -1.17500931400072       0.244364191143401       0.100550827392005     
  0.281201953108799      -0.406415981178782      -2.438106585470550E-002
 -0.246156919493477      -0.219561821215946      -0.918854518812060     
  0.846800197602987      -3.801247162761311E-002 -5.350760374206073E-002
  -1.28419401305300       4.045672356141453E-002 -0.824889321748397     
   1.11305193224572      -2.281302414971387E-002  0.449312580806352     
  0.330719484449553      -0.490700388114092       0.659096893475129     
  8.978328928239078E-002  0.121993578814025       0.450221676114739     
 -0.470941173573883      -0.294831119526351      -0.390342062114532     
 -0.110293507861699      -0.499967738037912        1.46676508478491     
  0.282136569129288      -0.169654139886125        2.15053642139392     
 -0.240252379188258       0.417729897698211      -4.690398725969900E-002
  0.316695597360207       0.232739279156118       0.305164220637482     
  0.579546879805760       0.308951294952913       0.169689953718397     
  7.894154358948190E-002  0.391281223305210      -9.706318905658513E-002
  0.621742754280739       0.654174442664612      -0.334767795729738     
 -0.576622627168433      -1.690155131185764E-002  0.224137488308103     
  0.509610994619119       -2.71653467465719      -0.380441610039723     
  0.342188778243067      -0.520149471875432      -0.509900224154600     
  0.492083744736685      -3.852465196634227E-002 -0.618961104356180     
 -0.202556573866343       0.993450057336041      -0.185231107109069     
  3.751871441256324E-002  0.159438353484963      -4.145761302732592E-002
  0.122943458883248       0.379846060695722       0.276587646164837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8246629270359       0.111675856754065        13.0636943789064     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.76757255451220        9.83785762285022        15.2631472077406     
**************************************************
     Configuration num.    218
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.561925957776822E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82889628803861       2.368007085215712E-002 -5.657969911733015E-002
  3.183198498745961E-012   7.81253617543968       8.075495413481480E-002
 -2.492158286284679E-012  5.620245412737229E-012   7.86087491134893     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66625933626805        2.43431975769448       0.348392928337890     
   3.67581148886992        2.34774475674454        4.36610412169520     
   7.59346152704549        6.21246192001261       0.402842129078086     
   3.67123324830997        6.19302010761749        4.30802558162193     
   3.64353043311948        6.18757424498942       0.208766440439155     
   7.59266829424146        6.31952855107093        4.44174793614575     
   3.85791945487232        2.31831186917105       0.520034606313698     
   7.68191833715015        2.35484054998617        4.29080237630898     
   5.72438124749350       0.433896795327498        6.16227131796759     
   1.83299486175083       0.299953598097654        2.34412915330431     
   1.80462600349465       0.394520773171250        6.24812162015908     
   5.68176672020551       0.321518524841258        2.38921114113072     
   5.71699573430478        4.27491709611830        6.18737700823124     
   1.78366158361930        4.24728036247751        2.38071408756697     
   1.80429731955792        4.31685601302296        6.29719579941196     
   5.67854782045028        4.31213753058058        2.37369785814980     
   5.73563415405850       0.571114484954555       0.320749565720719     
   1.78997242520712       0.621074284711762        4.31973749362266     
   1.74198195668515        7.77447698233745       0.439241509537525     
   5.79485967723018       0.258226832768922        4.25583945594850     
   7.66432607968691       0.316260858838158        6.32043841577460     
   3.78030394469901        7.53115309027232        2.28099235327764     
   3.75668906190793       0.469730538861100        6.32261884644091     
   7.64272913564210       0.731506075365958        2.24211158301229     
   1.65884226966685        4.53295034010277       0.457367548008676     
   5.54801205613278        4.52377984631181        4.33541370801121     
   5.82676993054670        4.07741996784195       0.439728199742747     
   1.80567038218844        3.91113544167335        4.36264187788200     
   3.80988145909126        4.15390249316791        6.53805519642203     
   7.66131618167395        4.19713712496013        2.47330039012187     
   7.67285819062473        4.40667295863311        6.10014653535124     
   3.75994800307584        4.48036244478574        2.41820444396338     
   1.58198311346912        2.30364192892880        6.46656713225567     
   5.37506939050158        2.29396233323987        2.47999437555374     
   1.96914926075668        6.18818494828084        6.09478099926814     
   5.99367978994931        6.24847574603359        2.22725672181452     
   5.63900716146162        6.23673932928381        6.46954557861606     
   1.50849450863835        6.19359222521500        2.58206406378651     
   2.00446085568983        2.27797578107259        2.10997982005186     
   5.82459250208846        2.39290917869543        6.00350563359012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.031582831340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.456690519056488E-002 -0.662214395992925       0.242470427597046     
  0.248156505716857       1.968794233315900E-002 -3.763544364747191E-003
  4.087308639451473E-002  0.428853109695537      -7.023879534568807E-002
  0.123763680574938       2.594843906432636E-002 -4.942232449505092E-002
  0.617052395790316       0.108350081310985       0.662834940097310     
  0.375249191136881      -0.375352448582159      -0.548784869956006     
 -1.418555304451927E-002 -8.811458149680101E-002 -0.745902769293809     
  9.513006492473651E-002 -3.154905264221535E-002 -0.308843012246870     
 -0.325946240037877      -0.405320199777176        1.83412753702918     
 -0.673279197725524       2.993255147211069E-002 -0.931511914809119     
 -0.269928803441428      -0.586772599969836        1.22047193792075     
  0.420448591446782       0.327124680480629       -2.44098422587588     
  7.746635569431014E-002  0.807653562159811        2.27599851720552     
  0.122762824396275       0.332625354148773       0.307918817023753     
 -0.102547821599482       -2.16102047908531       0.662788655797282     
  0.603379812507829      -0.290113058394344      -8.274725550314124E-002
 -0.187200154158426       7.714190754964162E-002  0.278468682694538     
  0.168653221440528      -0.147432543905682      -0.708885985801185     
  0.174901926651992       0.588349554877586       0.147857098879685     
 -0.430379097395309      -0.240927768071860       0.384821876261036     
  0.210511001789604      -0.332564741762647      -0.516328231875246     
 -0.403559836768394        1.37498389095157       0.593479931623278     
 -4.137373673251257E-003  0.239374564302456      -0.413378081067892     
  0.359627516204958       1.443832183646557E-002  0.429456892932990     
  8.891025102980886E-002 -0.262767730512833      -0.880978582333343     
 -5.883612011856812E-002  0.178412053370049      -0.675047012860776     
 -3.190379730402468E-002  8.835493129992061E-002 -0.933557066908821     
  0.511451388782640       0.548383162492251      -0.244515258805625     
  -1.00570008418156      -0.235943445677003      -0.440055400711210     
 -0.292681041695779      -0.805668307010537       9.531453419953120E-002
  1.794959870990324E-002  0.276045576195581       6.976935888797912E-002
 -0.780334723289151       4.657489884373907E-002 -0.470576102991256     
  0.346445174131612       0.453825252922162       0.370322147544423     
 -0.145571842319224       0.325156148238977       0.435057692266482     
 -0.160814817203297        1.40086248328386      -0.559304894501853     
  0.191302652511493      -0.432620029074913       0.334146307428364     
 -6.074913925544720E-002  0.330191208502707      -5.295252420992463E-002
 -0.167496457520210      -2.865180187080916E-004  0.860546466269480     
  0.235492274973579      -3.535061926799161E-002  2.731237622382162E-002
 -4.776612430172163E-003 -0.928407370752879      -0.153593739008912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.44696959848008        1.62837232444309       -9.07247379802892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44704895953651       -8.09165134178748      -0.974229871553936     
**************************************************
     Configuration num.    219
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.561925957776822E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82830766394769       2.896764908533144E-002 -5.232193663129672E-002
  3.186742221278163E-012   7.81788587566992       8.196444275722664E-002
 -2.490091489062247E-012  5.624042520123572E-012   7.86378800536832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66771590393071        2.44681751400909       0.359027698162623     
   3.68048789951805        2.36022835823273        4.37610404121738     
   7.57276522367108        6.24197828330918       0.402627261439897     
   3.66586828809775        6.17861931779710        4.31751624002529     
   3.64277377533622        6.18825240382439       0.208027385447763     
   7.57968436595470        6.31068167553887        4.45002648437960     
   3.84884597154137        2.31720943962306       0.507529002700611     
   7.68825297626360        2.36844473634636        4.29539365211330     
   5.71557655422239       0.423951401701727        6.17985760803612     
   1.83740531868330       0.305490667159967        2.35064651042848     
   1.80835135264610       0.400954515748402        6.26679276998690     
   5.68254400124377       0.341870171239141        2.38731583928449     
   5.71461713865633        4.28376398828536        6.19571227078030     
   1.78388341448832        4.25363273321920        2.37754704587468     
   1.81122392291634        4.31441009919871        6.31187454811396     
   5.67210728673667        4.31602611974017        2.38393257912568     
   5.72902680838278       0.571938742040773       0.327986221399407     
   1.73926823228406       0.626844028766760        4.32734796269703     
   1.74487969719322        7.77859589983027       0.448506368039968     
   5.75323748785092       0.281209563063375        4.28788053164749     
   7.63432642761773       0.341642630785060        6.34358574449461     
   3.80664493088564        7.52834682493584        2.30842829203000     
   3.72580808107171       0.449085013249034        6.30660147843151     
   7.65686802214819       0.762089675108773        2.27433278170367     
   1.67908582926692        4.51666830590610       0.465692891062670     
   5.55608015051672        4.50983983581034        4.30929151103097     
   5.80883438369857        4.10276504675824       0.418162156895497     
   1.81095349169270        3.91315878061194        4.34524735076069     
   3.81138255886081        4.16634588956738        6.53092766504391     
   7.64884150836042        4.18346934030493        2.50639809132150     
   7.68941798556089        4.43393499915870        6.13256782309569     
   3.73812392589382        4.52052727165791        2.43232199663923     
   1.61315670128786        2.29542274255995        6.49860591932860     
   5.35691361218581        2.33252335734931        2.50043498205738     
   1.96539988129771        6.23974273487717        6.11089770458440     
   6.00752043690626        6.24512577371349        2.21109694414356     
   5.65650792773897        6.28811000318072        6.47671627336060     
   1.50397948845675        6.18760623508926        2.57785484671035     
   2.01263131966370        2.26326502436102        2.12454262022665     
   5.81787313347194        2.40721453161463        6.01293698310931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.138932536600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.193311643081295E-002 -0.607232534215211       0.205522483235772     
  0.213846061385639      -0.109469792892045      -1.156892230646825E-002
  0.265139911055643       0.287461199525211      -0.133246949585201     
  8.735274594246162E-002  0.130569158097537       4.887942118963489E-003
  0.629570645977586       0.133785760285658       0.753434495067833     
  0.406147881556323      -0.196896555718475      -0.564313236159919     
  1.289652567383712E-002 -2.449034841965793E-002 -0.662044513962535     
 -1.058337788844535E-002 -8.167046622542694E-002 -0.193250227933829     
 -0.512710208835547       0.205372331049155        1.72148508156146     
 -0.617408444776092      -0.246750306523939      -0.785435356072822     
 -0.843138789519059      -0.679729126758241       0.871354150265295     
  0.560452794571168       4.176014895223566E-002  -1.78337984649739     
  0.278604135020400       0.999709368588844        1.97643453222076     
 -7.046178203973616E-002  0.152874658011558       0.449782824520820     
 -0.102935336324472       -1.47195768414799       0.324766808966674     
  0.487115290489757      -0.152935658441035      -0.640093249024414     
 -0.215578245094126       0.148254641058433       0.476911314084966     
  0.311408746130394      -0.162528816051970      -0.505313443394201     
  0.193561566787144       0.617884921822851       0.182610733165712     
 -0.304433512749363      -0.312326570976400      -0.443827780306890     
  0.678615754408053      -0.268949402123017      -0.475980185299030     
 -0.782390518687419        1.40973518590435       0.422820572273275     
  0.542743321668640       0.353376910343949      -0.289887134567485     
  0.129731418016339      -6.266526657478889E-002  0.264430991363841     
 -2.400883883194087E-002 -0.162727646980827       -1.02956249577333     
 -5.496013453897281E-002  0.275313537386725       0.146683587797791     
  3.293318024197510E-002  3.230982586609916E-002 -0.569305863121829     
  0.462712258295097       0.604226851002997       0.274737596317350     
 -0.939595310449729      -0.182784121625909      -0.467612425195508     
 -0.183185399497892      -0.761279940534272      -9.724704839779898E-002
 -0.302990242556381       0.182026824521653       3.457637896922284E-002
 -0.401326382148427      -6.441005764765061E-002 -0.563826910684919     
  0.285734682017410       0.879077054128641       0.354528411392177     
 -0.114865888784299      -0.134220074143542       0.240569812038827     
 -0.239407270051311       0.206619102283526      -0.546801743629921     
  0.116855393791525       4.678001783445040E-002  0.517020966960557     
 -0.151012153112854      -0.471807489890363      -0.122667331213278     
 -0.186811207393339       0.206909555157079       0.849867298553602     
  0.340094461332797       0.263506507323044      -6.176548268411491E-002
 -1.098133151758439E-002  -1.01886328961295      -0.129996933666927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.125470230356035       -3.05312508529006       -13.7626765748700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59251284613729       -8.27406744953626       -1.71463340396111     
**************************************************
     Configuration num.    220
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.561925957776822E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82753277055150       3.357094538367320E-002 -4.843790807312631E-002
  3.183284745882457E-012   7.82183334333735       8.199041330740746E-002
 -2.488503828732862E-012  5.627964449423938E-012   7.86687063214078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66886299868927        2.45567195355830       0.369503736454479     
   3.68578014179974        2.37084745070647        4.38511247133793     
   7.55203500106117        6.26952747551281       0.399787375957662     
   3.66028914596090        6.16265154773565        4.32774053893576     
   3.64351761161762        6.18849376827296       0.208294324290246     
   7.56796472314179        6.29883888734635        4.45588166223685     
   3.83972158115577        2.31468634783024       0.491753156429152     
   7.69510846791341        2.38023523998354        4.29841521626374     
   5.70613222832495       0.414386156750376        6.20191662990893     
   1.83990656175989       0.310692277311287        2.35507184608736     
   1.81012800867620       0.405954855625775        6.28743297006912     
   5.68413214484462       0.362057171165760        2.38057166223938     
   5.71174380385418        4.29373922260637        6.20704102147306     
   1.78430680566617        4.25915130607827        2.37566886629567     
   1.81756428934506        4.30699512433688        6.32770532760886     
   5.66642216927213        4.32004038524153        2.39164197539245     
   5.71952320847800       0.573639392703657       0.342202861108801     
   1.69293937857181       0.630903420725327        4.32617973464216     
   1.74909968054642        7.78830166077621       0.456461192287491     
   5.70858744646472       0.298600695655119        4.31387825181618     
   7.61152656262544       0.362192578317967        6.35900229219775     
   3.82066624884931        7.54722462274453        2.34293793623983     
   3.70580218977444       0.432907794877780        6.28688289390997     
   7.67148172179380       0.790351704144790        2.31071143294783     
   1.70003243215290        4.49989142764507       0.459906425779030     
   5.56380935869638        4.50009786599376        4.28417835941584     
   5.79245891783312        4.12472784638733       0.385636914698089     
   1.82495373419593        3.92219795494425        4.33132166242269     
   3.79557092175034        4.17585952473082        6.51519959853021     
   7.63113863901406        4.15450101749002        2.53597690598573     
   7.70467516105730        4.46463264893540        6.16466396309388     
   3.70873010341441        4.55818772122255        2.43891176568868     
   1.64697839943374        2.29908640683840        6.53251423996832     
   5.33558534233546        2.36428909603144        2.52543235228426     
   1.95617233015387        6.28786324772248        6.11759595583836     
   6.02405795125670        6.24193912785092        2.20114232890102     
   5.67364737574211        6.33083844840603        6.47963619435975     
   1.49381259268934        6.18375162159007        2.58540839530348     
   2.02513772748195        2.25032680215101        2.13687287801865     
   5.80994274074124        2.40702652802227        6.02320012205795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.156319528527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.746825091174962E-002 -0.535835940310561       0.181124595356336     
  0.196616486149285      -0.247239625063659      -1.537326178306712E-002
  0.496163535344087       0.150881989980707      -0.170237175909575     
  5.662857543952741E-002  0.265979221701869       3.316842561067682E-002
  0.599185437349343       0.151384471660305       0.844954862690460     
  0.427307082338899      -1.355498590604452E-002 -0.596715803380521     
  3.690872423347721E-002  4.994019419413674E-002 -0.552634173115337     
 -0.127991504838277      -0.132922633461292      -4.974737256244269E-002
 -0.559365852765344       0.836644760859125        1.42467022587535     
 -0.625029269298911      -0.399770811848225      -0.550661684636870     
  -1.25095594342243      -0.550935451266550       0.386861261136676     
  0.615343141283812      -0.127571084732610       -1.16090602599637     
  0.349344879366136       0.895087205979858        1.59368025554929     
 -0.372682258359862       2.083228873068094E-002  0.476434388372766     
 -0.242628295411009      -0.837190819913298      -2.815964192188137E-002
  0.297141719511464      -3.031085440449939E-002  -1.13024293923013     
 -0.203321123602966       0.200008339859127       0.506502940947093     
  0.466298050572524      -0.170035359571689      -0.109865072758781     
  0.207618180798549       0.574364074795635       0.178897740720152     
 -0.125177169172321      -0.361108659980461      -0.871324959181492     
  0.942149412291884      -0.184890248126313      -0.390938103883085     
 -0.949265541201429        1.29588487414029       0.184504515220596     
  0.922984038887351       0.421652022371661      -0.147298454919110     
 -0.156818406833866      -0.181266995019147       4.511355164480426E-002
 -0.129116020377563      -5.030699462925328E-002 -0.853417383215629     
 -6.730061197671834E-002  0.333644077183947       0.880664036460840     
  6.500126211381850E-002 -2.414980613924041E-002 -8.425355990249521E-002
  0.342073023089652       0.595773186806526       0.643184820048007     
 -0.478341502753063      -0.125530831783505      -0.467346766289519     
  1.331093058018988E-002 -0.647968490824907      -0.321012662245510     
 -0.667218505170709       7.334982689972572E-002 -1.346457855706617E-002
  0.154836708056713      -0.143853393639252      -0.664864132408914     
  0.200528240963546       0.990053506018170       0.320003060606346     
 -8.693489278427848E-002 -0.527896589932195      -4.706920481022178E-003
 -0.264256743579905      -0.795957388267987      -0.504070479373549     
  5.729676926715813E-003  0.413693645992910       0.596155586699946     
 -0.260233561020252       -1.21812565356903      -0.101890662268771     
 -0.196771600464545       0.334162257274903       0.738658995078263     
  0.413713944050858       0.522660950928312      -0.147831586135939     
 -2.793832970086060E-002 -0.817601184484806      -9.870845526797979E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.976017242378011       -3.03240571282077       -15.1393481371439     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.09517761418837       -8.22495696947349       -2.68380691265251     
**************************************************
     Configuration num.    221
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.561925957776822E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89176245953678      -0.107440119936974       8.125040986887758E-002
  2.648109789315920E-012   7.84068995056309      -3.365958138475164E-002
 -3.853944564041518E-012  4.567632617020637E-012   7.75946821235886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18521308760996        2.64353137300489        1.01739029384790     
   3.28275131008031        2.72554507336427        4.69379384265603     
   7.09370320266575        6.52030832741572       0.845108732354762     
   3.17738292011986        6.83555851939505        4.81776175778746     
   3.07188339208484        6.69618211150892       0.867428767190394     
   7.08199774033809        6.67487910036642        4.76014989785601     
   3.05855743873134        2.86367723296775        1.04253898087878     
   7.13720082791720        2.72143943076291        5.05262223876368     
   5.18924403530163       0.817272335330330        6.77509458844022     
   1.20201492896143       0.840262074633955        2.88569314345469     
   1.19112718534102       0.759903025352805        6.69322497399608     
   5.19911005508050       0.807536845611878        2.84304048301888     
   5.16552622750607        4.76032217603444        6.79991853152744     
   1.09481928455113        4.77898320910966        2.79127392629940     
   1.18251441883395        4.71009257549454        6.63224424700323     
   5.10090166579577        4.77037748076572        2.83428756887890     
   5.02653591721979       0.313775220577595       0.866507474822873     
   1.11556740355168       0.576911549325346        4.77127493535955     
   1.40830513859776        1.28975796657328       0.916682874903599     
   5.37161581503801        1.08643995790293        4.76321931077616     
   7.19103516161598        1.07042849987298        6.98025908018028     
   3.14442045871590       0.868353709054973        3.15036905922766     
   3.20242141305924       0.714720832401721        6.63862895732725     
   7.15025103079505       0.611768711755271        2.55096406213286     
   1.17531006619414        4.40571382438390       0.732017286794554     
   5.23842140404657        4.37188957689865        4.85926356796680     
   4.95210264566644        5.05691891832924       0.960306483955183     
  0.916701494742193        5.19926345118032        4.68641362436898     
   3.24899399810770        4.94859517956228        6.74175367273908     
   7.08727103206874        4.81881577322475        2.61592977354973     
   7.14599850525980        4.48043525300181        6.94640553455646     
   3.12386936845547        4.66882834636103        2.89605164354964     
   1.43651325796239        2.71786093145185        6.32100721678415     
   5.22752309508941        2.79118749062961        2.48698620340559     
   1.13746632014954        6.68333264593545        7.01372283968346     
   5.14813523666302        6.68436755486261        3.28410301327280     
   5.51590502600752        6.84707586991227        6.39131160253399     
   1.28425922334054        6.74912329281625        2.35083222000780     
   1.00578613583669        2.81622254761229        3.09417490117270     
   5.08090209384694        2.79084731242545        7.20071446314717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.435617198473     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.436185936119887E-002  0.442967082292797       0.219162927369108     
  5.738882970040177E-002  0.462464847068874       0.577281876355218     
 -7.772198011350417E-002  0.566304162747046       0.190174103216006     
  6.574604021565029E-002 -0.779307529509179      -0.127300013099624     
  0.360190212522493       6.960224127215080E-002 -0.314370761969496     
  0.165011062935799       0.195653605538768      -0.825378044588381     
   1.20422745423936       0.296209578225422      -0.665075888804913     
  0.238185576614031       0.381187815572877      -0.544940335276271     
 -0.234287144372927        1.62412679906677      -7.433620091131095E-002
 -0.751662853461480       7.678521884058158E-002  -1.62558739961116     
  0.987006288550529        1.70385235379779       0.895813797378548     
 -0.219512726383687      -0.205661242329036      -0.721536953187429     
  0.266990917591538      -0.576288913483521      -0.290237710697893     
  0.820299992358513       0.288294195534967      -0.640402464077362     
  0.899023061535155       0.348865006530743      -0.368554308812885     
  0.683378081179162      -0.699656273728362       0.855000016753458     
 -2.769690204974082E-003  0.459953084226557        1.13130582714016     
 -0.579289077784203      -0.601700030437932       0.242628662414395     
 -0.503489882646889       -1.33208770371885      -0.141525327801594     
 -0.115493153995099       0.300268140639379       0.796917878463096     
 -0.590369883753943      -0.761081812013450      -0.554597077727009     
  0.956561746109107       4.619027643399122E-002 -0.518938605935933     
  0.207199368365696      -0.410924494125259      -0.230208978674351     
 -0.168948990991905      -1.116210033499577E-002  0.527065582639515     
  0.528836240642614       0.133946510789016        1.96098106760656     
  0.111931092291077       0.186120725345848      -0.500169053118753     
  0.258722888722603       0.380751228199124      -0.406224328213954     
  0.904304665541423      -0.731242616995007       0.375712927050845     
  -1.03837452975209       0.200452335866040      -0.722911119696195     
 -0.496631607115604      -3.580226521329562E-002  0.356227715745155     
 -0.552637436142322       0.174026790350924      -0.413715581138209     
 -0.430666822914057      -2.262673098838111E-002  0.385546003528185     
 -0.142306572297583        1.14532438623187      -7.246120291795323E-002
 -0.443699255267314      -0.456833526314139       0.406087356285736     
 -0.292110127369427      -0.270181907932787      -0.253052443576579     
 -0.563338004624876       9.956000443018863E-002 -0.368003237562131     
 -0.779052743163926       -2.73093401861739       0.592290086275534     
 -0.433205793683095      -0.105651199877667       0.820358267813530     
  0.156082491482246       7.487746076993985E-002  0.421935184635084     
 -0.401240584383976       7.047222775435651E-002 -0.372820379164891     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.96751984339038       -14.8347015643456        9.38563887469488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.58384154694929        8.27564898756696       -11.8108894916947     
**************************************************
     Configuration num.    222
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.561925957776822E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89685660081140      -0.104550501880475       7.791743155769947E-002
  2.640526980816774E-012   7.83729654696257      -2.362413965116369E-002
 -3.860560285344872E-012  4.564560822976213E-012   7.76508018201463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19997984201248        2.66033533218029        1.03379544863339     
   3.27399843529876        2.72638427264234        4.69302799153444     
   7.09649657671312        6.51190737164339       0.857258259824984     
   3.15644767549188        6.83958257294027        4.81509120548294     
   3.08612099345634        6.69398357405679       0.887787038391913     
   7.07102295231217        6.65952221588441        4.77913286704236     
   3.07288294888126        2.86919917728199        1.03613922743201     
   7.12710399857403        2.72369682196591        5.04528612035502     
   5.19834376588740       0.822193976084179        6.77298789615936     
   1.21133623851671       0.845444157055340        2.87969761149844     
   1.18802207271393       0.765903306219664        6.69700694739201     
   5.20414599727238       0.823553031937227        2.85550770987740     
   5.17707407371169        4.75957970171335        6.80903129224700     
   1.10516193066809        4.77752471199331        2.80066970298133     
   1.18092028104502        4.70754647071633        6.62939962784695     
   5.11128776949674        4.76172615452439        2.84299154051214     
   5.07564643888828       0.290995420437436       0.863488102359372     
   1.09043814561877       0.544574812197542        4.81103310860051     
   1.38421151291249        1.29133012741328       0.930401248932078     
   5.37366119858290        1.09589226759051        4.79949549845845     
   7.19061560770482        1.05804011427995        6.98971560105694     
   3.18660930650948       0.859842236298327        3.10794984832388     
   3.21640244093306       0.699144861639527        6.66241001642101     
   7.17814006907055       0.634844888157223        2.55919164599042     
   1.19257053898677        4.43272240863300       0.751168107768459     
   5.23552967144117        4.35358364925536        4.85713870328051     
   4.97288846665638        5.04278899846258       0.943928346485224     
  0.909340632749943        5.19200682058709        4.71825345274869     
   3.23850581795133        4.95101107848525        6.78520052087352     
   7.07834433298590        4.80598362929782        2.62798918238303     
   7.15617544598374        4.48036445243480        6.93306285763812     
   3.10973957292116        4.66478752241686        2.89334389092531     
   1.45596533868314        2.75372763306996        6.36638845336429     
   5.20830498037230        2.81669499239126        2.49702838703990     
   1.14107491269799        6.65154532157812        7.03091625740270     
   5.15518038822428        6.70072538702251        3.31878597233767     
   5.51431662748714        6.83173454367847        6.36146977898925     
   1.26332610103036        6.73080619275666        2.37123623351099     
  0.990753060746813        2.82149077732243        3.12728008548840     
   5.08184517284272        2.78711783341080        7.19143670517963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.616425091055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.122314074185621       0.361260255606224       9.184819564501868E-002
  8.501623788890417E-002  0.414239208595473       0.535738612266090     
 -9.063451751974681E-004  0.623519735398802       0.210265890439552     
  0.158519094854041      -0.841532914699671      -4.852862556299572E-002
  0.253950455888116       8.153694351625371E-002 -0.268096247437887     
  0.474447823173616       0.220281757791470       -1.09207581745380     
  0.984216960744125       0.212034681641031      -0.718914440946423     
  0.345823727360212       0.367157531722389      -0.470653017051605     
 -0.187109761541252        1.04213033374289       0.213984284202258     
 -0.700268943061046      -0.115686245903501       -1.02252314973372     
  0.963898556304050        1.38383487001448        1.44758035025727     
  8.960982693595233E-002 -0.399596238831149      -0.658658834996202     
 -5.684691419254544E-002 -0.558538208357417      -0.675098670895523     
  0.405143034370679       0.286643035829275      -0.466986728901900     
   1.00653517689828       0.400915070637043       0.241606777234946     
  0.378881470849763      -0.167333914183102       0.699344388566513     
 -9.309966534356363E-002  0.531070296606686        1.09006355135124     
 -0.281727507149391      -0.365453194758061      -0.668735531403679     
 -0.203432105432197       -1.11697814877980      -0.290470895337378     
 -0.167941830728696       0.374985666843061       0.282136586863244     
 -0.457651272779776      -0.521248553431726      -0.531606486221817     
  0.340339751292316       0.136323432360384      -0.317033333940985     
  2.775825293201817E-002 -0.320815865777494      -0.270140760943471     
 -0.505107947160505      -1.207100129578834E-002  0.587714483275272     
  0.374406097959901       1.234174878334705E-002   1.78917434128272     
  3.490663862229117E-002  0.256004037324631      -0.412994041734390     
  0.221399054415268       0.463036837284760       0.142664511563991     
  0.958397202525168      -0.753546426495983      -0.137101440641343     
 -0.658197415512990       0.157957364146868      -0.868162643529558     
 -0.182126204887792      -3.661338844910293E-002  0.373514969266378     
 -0.650531811671888       0.104657146929116      -0.307948665782772     
 -0.127436774596214       1.809833835204848E-002  0.421378198059692     
 -0.166014063816185       0.262846486288151      -0.205819369085166     
 -0.310584156630111      -0.860259091246895       0.309688897769675     
 -0.265552642021930       0.651230289749909      -0.327092960269423     
 -0.573718376932834      -0.124760722811794      -0.596016428637141     
  -1.15835583532961       -2.25739339271051        1.06058864959221     
 -0.188370951805790       7.196444489671915E-002  0.733161572949910     
  0.273069288126613       2.890610040090109E-002  0.375463095826299     
 -0.323001848005551      -8.537505738470355E-003 -0.255644912949451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.785153135804652       -16.1731309480818        5.42002487468795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.13023070028292        8.10445615242418       -12.4700003621548     
**************************************************
     Configuration num.    223
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.575722317759363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73986205889602      -0.231407534727858       8.621159391658791E-002
  2.880121520887721E-012   7.95951638592886      -0.228003614626167     
 -4.146754105775327E-012  3.691363370678511E-012   7.74974207359205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08595871655367        2.50677677583754        1.08651349647450     
   3.27181895603019        2.72271982084216        4.86015161735800     
   6.93561968197447        6.44694711928041       0.906958273668575     
   3.22225305065649        6.85704080256326        4.65191998355265     
   2.95127335156270        6.69987566948893       0.763388303627513     
   7.04495958429573        6.72823866829509        4.72313567953494     
   3.12849211124977        2.67325458795948        1.04011224718360     
   6.90642600407995        2.74630615608184        4.79233584380846     
   5.14804907509800       0.660911263928423        6.91439260526162     
   1.18522492971433       0.888747405560386        2.97631375657201     
   1.13890660780750       0.826555550597108        6.80500995839716     
   5.16952326582332       0.667853061234078        2.99467342132953     
   5.03786446445064        4.72931048097295        6.73726513403507     
   1.14999099981494        4.83448693933706        2.82732915541263     
   1.13737043322989        4.83063582783293        6.68704703820022     
   5.06990599853655        4.70428414884693        2.86117080862755     
   5.56624615021133       0.518253874965793        1.07333995678612     
   1.48902079386411       0.682647566225184        4.91477850219145     
  0.775125662716661       0.885203917010640        1.10473066946531     
   4.82160649221657       0.858640924215259        4.87571581266818     
   7.02018362282543       0.887668210925029        6.40406683639391     
   3.24786485396088       0.567616751550097        2.61561390408941     
   3.09660502430237       0.527834710051641        7.25402420723296     
   7.14019579489830        1.03576123879823        3.25673008832680     
   1.39155756639247        4.63881923485739       0.883036266641087     
   5.16935563171066        4.56110186567470        4.74996926836014     
   4.90308888899229        4.84631949661525       0.867419596716755     
  0.853534207527626        5.03790662645364        4.76445462572641     
   3.06976284930897        4.97802693342896        6.43089775765813     
   7.01535889542858        4.38828570573940        2.67395563908441     
   6.98433729492502        4.19943720775802        6.91026788779770     
   3.10377786862095        5.04591286430855        3.05777125854980     
   1.57327007327562        2.77152012971953        6.48858956584720     
   4.90078244338107        2.67412247499345        2.86766807922040     
  0.989751444736125        6.84633745272629        6.71057450168458     
   5.56592455816008        6.67445109958704        2.84051417110298     
   5.17209613593992        6.70707778829922        6.44801254886407     
  0.980446526525034        6.84107499737576        2.55951127673653     
   1.53305034676590        2.85623859473676        2.92616108160709     
   4.77403769980350        2.59992935817406        6.92574465483542     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.489399765582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608592383851761       0.661463061375285      -0.511187996646936     
 -0.276506946010878       0.446779635092032      -0.283263142579572     
  0.563628841020324       4.522694957490868E-002 -0.404274479939483     
 -0.254942480745047      -0.192984698959400       0.507108190138679     
  0.231530173815551      -0.430353660388172       0.480645912215957     
  0.271868031302638      -3.716545097619636E-002  0.249007870863850     
  9.765016594612788E-002 -4.272839195788272E-003 -0.450733533330677     
  0.206466587775834       0.705802826926823       0.824277202467189     
  -1.04730266109813        1.06645721797495      -0.537085489314751     
   2.33286690790660      -0.909905279326434      -7.680969467104440E-002
   1.06018729989239       0.671736361089592       0.692981574571296     
  4.849125391200240E-002  0.449646235770061       -1.12110647450755     
 -8.330491322498314E-002  -1.30345917685851      -0.946953373944863     
   1.41388259822640       0.209802404571166       0.411581113721818     
  0.836485948281629      -0.828270203529845      -0.640930720705596     
 -0.331604539048040       3.499637025717673E-002 -0.971408831406034     
 -0.407190370018964       0.210936798959515      -0.439728778554092     
  0.288081407394495      -0.146614595564680      -0.761939142459979     
  0.854450247423074      -4.686405849300676E-003  -1.82431252173292     
  0.100784610412878      -0.493315987046557       0.974382769941519     
 -0.178191802352513      -0.173424526750772       0.432003239556218     
 -0.775876065651880      -0.267789196846327       0.439347546133674     
  0.446880989424382       0.355690472449007      -0.432882614069155     
  -2.17356650627241      -0.381898618891320       0.304162311513766     
  1.096805136951890E-002 -5.675876641326738E-002 -0.213749966210778     
  0.350635524709138       0.230301760641346       0.895380217081450     
 -0.367208777486665       1.795151309074382E-002   1.12398994496194     
  7.951056203341762E-003 -0.228846836407374      -0.482321812238346     
  0.445062343875131       0.314140627943108       0.144410489428228     
 -0.787357856788365      -0.119335902509107      -5.187536877114343E-002
 -0.555937202625054       0.572440739122154       0.405106769704305     
  0.367225993018126      -7.119653670037997E-002 -0.384666506008513     
  -1.13067037549700       0.564447243144511        1.10421523386616     
 -2.492372792462326E-002  0.325891705097554      -0.429994943274370     
 -0.606881268557270      -0.974813147744994       0.472130819162221     
 -0.878384425153369      -0.132849159170237       0.683774510603875     
  0.428113980661253      -0.795681810340535      -1.031477153533482E-002
 -5.340446651712948E-002 -0.251426496512300       0.247920604863323     
 -0.276055315382443      -5.417192996308950E-002  0.470443245746048     
  0.458202359059207       0.981630200866307       0.106660770614994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2495816754685       -15.5599375990591        21.8174686290806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2200423082788        23.9957216838205       -10.5185206397097     
**************************************************
     Configuration num.    224
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.575722317759363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74171377618562      -0.237196629852352       0.102381890486739     
  2.874392349187493E-012   7.96257310080255      -0.227238340238867     
 -4.149142652728529E-012  3.685955041388366E-012   7.75192011594789     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10012520322046        2.50256636207183        1.10155241707193     
   3.27483821682163        2.72955957996850        4.86479264148909     
   6.92714675520643        6.43091704760521       0.925187831408207     
   3.21292520580292        6.85212901747850        4.67217290892505     
   2.94558111976765        6.70489731990643       0.773594736119230     
   7.05514440566956        6.72846625939358        4.75336756051767     
   3.14453985512233        2.66790664335484        1.03621309382426     
   6.91030337665819        2.74805595762043        4.82156266799255     
   5.13985730466897       0.648595717863821        6.92589530354809     
   1.18495878000821       0.899627558798390        2.98593669517083     
   1.13675778757532       0.816131512961258        6.81022114796653     
   5.16085969256543       0.657171684514221        2.99327277928956     
   5.03595250195552        4.73636137846087        6.74927108278601     
   1.15317899031311        4.83882942387910        2.82980353764778     
   1.14741296038908        4.83338776058539        6.69196215149183     
   5.05407204116838        4.70038161056460        2.89281995353663     
   5.59578098400531       0.513334332407576        1.09045021414021     
   1.48701747093489       0.692690794419971        4.91342969017846     
  0.800147940516480       0.906790722047823        1.11287986240292     
   4.87357882687899       0.839770449241137        4.90542431791548     
   7.02363890261383       0.919729551223860        6.42567915792179     
   3.22643736590223       0.570237734162761        2.64063083231547     
   3.07158016850759       0.526564062233173        7.27702051286812     
   7.15460079402331        1.03170655883967        3.28742113669101     
   1.40295533536993        4.66040642939513       0.846438524752574     
   5.13553634013794        4.54999792150646        4.77092717312260     
   4.94143333875778        4.79841440979114       0.838373960152507     
  0.873808022299607        5.05566167829364        4.78901254111067     
   3.08542889500684        4.98250119463605        6.41006665855216     
   7.03410969739803        4.38907770396888        2.71055449516672     
   7.01027962319002        4.18868479030075        6.93200239382811     
   3.09239064693025        5.03480325980961        3.05125134419666     
   1.57885694465187        2.79834452749258        6.52311467622788     
   4.93305443215252        2.66861333140887        2.85025295057210     
   1.00024786530404        6.88105625691640        6.68722005092023     
   5.55395267037293        6.68056032254707        2.85457282447635     
   5.15382898622471        6.67021699435682        6.44542791872283     
  0.978235806115612        6.84340105967248        2.57128918646988     
   1.51899882616418        2.85989747552783        2.91372120129096     
   4.79273598541319        2.54605412568854        6.93017403248207     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.193624809945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.670270633028891       0.742840787990871      -0.472538322888127     
 -0.271308669284037       0.244522805877404      -0.225177809633352     
  0.691650792361732       4.455047720096629E-002 -0.332645604385264     
 -0.235850490788881      -0.147237032746975       0.391150882367334     
  0.246718420108155      -0.450030862984506       0.530994901654508     
  0.147446462831713       2.852212892370179E-002  6.050536737007123E-002
 -7.124556892643299E-004  1.563038544627377E-002 -0.394318067117836     
  0.162003752574230       0.687138715949429       0.702853676257916     
 -0.698456906017285       0.672727842709987      -0.464639891397757     
   2.53927440200366       -1.08580111048767      -0.299183272439802     
  0.976152915507607        1.43832351891484       0.701032457057454     
  0.168104478078583       0.606987191254017      -0.577500676671349     
  0.209963616602657       -1.63661701737843       -1.55667599037330     
   1.39819202154531       0.246323293938208       0.364915638065672     
  0.941613453859767      -0.733943918427991      -0.815538357033830     
  9.047187269145787E-002  7.710894570256231E-002  -1.54208709606783     
 -0.586975009887122       0.154226135003757      -0.653335979199511     
  0.324708579933202      -7.343564316994652E-002 -0.508967847796986     
  0.757779880346226      -0.215973707951861       -1.86921817236985     
 -0.260668996452743      -0.412605900335140       0.545306369846392     
 -0.204207591372289      -0.496911760864280       0.535573415619723     
 -0.411922872181066      -0.243463118090196       0.384810699444354     
  0.796947217052141       0.329712179736658      -0.470678312139667     
  -2.62296374673959      -0.387205656167917       0.263292543341879     
  3.057603824784068E-002 -5.495269366390014E-002  0.708892415252845     
  0.489495688459638       0.156330066845454       0.735788168537551     
 -0.542851377030175       0.126127488403588        2.28254339621703     
 -4.141802198915778E-002 -0.262153989824126       -1.04581791938638     
  0.276174646293825       0.297977786011883       0.259469419065410     
  -1.24347611489889      -8.974491667944677E-002 -6.849246575908056E-002
 -0.913580168758499       0.632291058951732       0.338582162750551     
  0.567136897959022       1.224841824305142E-002 -0.364917598752574     
  -1.00282738229258       0.377808248984315       0.895568416210744     
 -0.149811123315506       0.243643047592822      -0.273626504369964     
 -0.729361894700499       -1.64025456746716       0.600294229525865     
 -0.846735147677369      -0.332380724842078       0.684931646686622     
  0.542710633032862      -0.160883381543209       0.134409632709445     
 -8.046526728804111E-002 -0.136873634407907       0.170100523937249     
 -0.128399018310390      -2.419502497758609E-002  0.512336583139398     
  0.287961254005844        1.45164015856905       0.127531097285011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8977189576000       -11.6594798507836        23.4486698590251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2502985935870        21.1802027838871       -10.2614835600552     
**************************************************
     Configuration num.    225
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.575722317759363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74659587166008      -0.245432810101355       0.130066928563397     
  2.864048736640700E-012   7.96784020704995      -0.222870665322412     
 -4.147262393891921E-012  3.687367844136430E-012   7.76097271360558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12448630881706        2.50172948038308        1.12599793277401     
   3.28131884495330        2.74466698493340        4.87526172775625     
   6.91786679953794        6.40532546131313       0.957712865647376     
   3.19571046067574        6.84722053128850        4.71490809452788     
   2.93758307766658        6.71160185937643       0.797064632984364     
   7.07675951706144        6.73190531900108        4.81477619127180     
   3.17347191098862        2.66190996897685        1.02866418645419     
   6.92034405684548        2.75691011064368        4.88279153805183     
   5.11925736530825       0.631274664609771        6.94797723652892     
   1.19782121419006       0.914504918283675        3.00237335204858     
   1.13758033110651       0.805926297534186        6.82715834802139     
   5.14610274798686       0.642957288188955        2.98812384410801     
   5.03411995574621        4.74084006442335        6.76726279344443     
   1.16447512746119        4.85008410157674        2.84224686301271     
   1.17082700144780        4.83409794869529        6.70075716362878     
   5.02716074062979        4.69365859669300        2.94344960249289     
   5.63567504107510       0.503098818920577        1.09865943895271     
   1.50813756702720       0.712483520918098        4.90787288900708     
  0.874474684177151       0.928675757984970        1.05858688548472     
   4.95903773355329       0.792151252672288        4.98059342602380     
   7.02158049024394       0.956740403813231        6.49744649471172     
   3.17388310240875       0.564194306964473        2.69654720949478     
   3.06064263079942       0.536145206777710        7.29736548421484     
   7.09593987898227        1.00650259861594        3.36027380602128     
   1.41771155933850        4.69759052300600       0.812967205189087     
   5.09224375591653        4.53202538835105        4.83288841599228     
   4.98244647010879        4.71934398302748       0.868258414188221     
  0.912861533936732        5.07558282029080        4.80525894102483     
   3.11966470125105        4.99652348280965        6.38827117790521     
   7.02437644129865        4.39147285423048        2.77528348441836     
   7.02178085245283        4.19735600108829        6.98969361965014     
   3.09872041737244        5.01439113809909        3.02971180173368     
   1.55853394936362        2.85725722111732        6.61776537681415     
   4.98508516898347        2.66767530805710        2.81365637137283     
  0.994417298420568        6.88520315266671        6.67388152363244     
   5.49851374782327        6.68199976214072        2.91196916233004     
   5.14715695388169        6.61047761881318        6.46049443775490     
  0.973300535271912        6.84841092972260        2.60885837638921     
   1.48337705283310        2.86558573774441        2.92193913533351     
   4.83473554220050        2.50501140887726        6.94948176835283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.290907854975     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.663158449062282       0.718212738107949      -0.366108343513923     
 -0.395570378347291      -0.103332286555881      -8.640823271831161E-004
  0.727925543514216       1.572834735455286E-002 -8.260121360030098E-002
 -0.143858805275060      -6.736480297441950E-002  0.143808710596358     
  0.244631893460172      -0.353879856407412       0.529995439017553     
 -5.412981648678341E-002  0.178776521122852      -0.268392312705846     
 -0.200595711950870       7.223426337383296E-002 -0.254017192884583     
  0.145246227024678       0.510797842063245       0.486238630462010     
 -0.190068538541606       0.214258229594361      -0.289167001443638     
  0.919975958973595       -1.04632958698054      -0.992094588466029     
  0.789684237265167        1.87819982254071       0.476768642071449     
  6.773602873645310E-002  0.778450570539613       0.445315284469189     
  0.454755291191205       -2.06831120773519      -0.716826938363504     
  0.809331637483856       0.152124361509447       0.163335095867788     
  0.575457848152957      -0.643413560996714      -0.931282671832401     
  0.725624915787364       1.055159163166959E-002  -1.76504486389919     
 -0.875489484148304       4.178597344269712E-002 -0.530807133060334     
  0.166348377417664       6.655041701842924E-002 -1.244033857966785E-003
  0.357976873383244      -0.266458956354747      -0.596717882441788     
 -0.897285932295864      -0.187520867154365      -0.578963969055919     
  4.464772005096444E-002 -0.811803521518141       0.544222360996511     
  0.280282930285353      -0.120448058733849       0.151488763976090     
   1.10848525397533       0.128191150609979      -0.510477831347541     
 -0.826092323518107      -0.686011326805499      -0.176691436629950     
  5.708005405923699E-002 -6.362290575380897E-003   1.59325308931743     
  0.734544489251845      -9.581846715450770E-002  2.239008016185042E-002
 -0.732068611818565       0.373758140874010        2.00510869676596     
 -8.605335753561134E-002 -0.332570445413569       -1.22639635041488     
 -0.278710546675381       0.160048557482645       0.483839630529619     
 -0.794854477659282       2.993940484879698E-002 -3.392970554959009E-002
 -0.760406606210125       0.736859470816044       0.141386971225017     
  0.324514918373359       0.141228721448265      -0.202776337329173     
 -0.527330708304347      -0.197195110837205       0.285464405169275     
 -0.420729112101859       8.877030133690631E-003  5.567259417884790E-002
 -0.657681434381575       -1.55093817655557       0.610503546365069     
 -0.638138532241576      -0.500636101043324       0.445744237834071     
  0.698051399360351        1.02491621338627       0.362109713030640     
 -0.138841872113749      -3.610418690656995E-003 -5.512601338408548E-003
  5.739986064603295E-002  6.147615395628888E-002  0.445880505232833     
 -1.066668558603793E-002   1.74016906108206       0.140131684850259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1673945493806       -10.3813670995553        15.0914991934015     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.0120642543495        18.5349238820778       -9.34364848354948     
**************************************************
     Configuration num.    226
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.575722317759363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85662802619892       0.211831201208037      -0.197250108686266     
  2.451323835714218E-012   7.72832378095494       8.584972817017261E-002
 -3.997335805000920E-012  4.175112960196428E-012   7.90219705894845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83321970015933        2.79705734037338        1.01117818484356     
   3.45712466939431        3.01100512568735        4.99806275757097     
   7.04412006761218        6.90412354924474       0.950226678279048     
   3.37876709275163        6.75198653875934        4.96778708910811     
   3.21966490971516        6.58522933800405        1.07992464475696     
   7.12643449089859        6.84729201135108        4.82220567851922     
   3.03169746288797        2.67689055654694        1.09858523907262     
   7.34793923106467        2.88164312440718        4.89445515887172     
   5.05608355130694        1.01539972935336        6.90223302378290     
   1.33127683372620       0.805510632780094        3.11745687232319     
   1.21667054805207       0.812669705207158        7.04637612518615     
   5.10993197250299       0.968728651465073        3.05969086959480     
   5.21833739727778        4.83781707259340        7.01419106554363     
   1.28578113951100        4.77623128520979        3.05298997363214     
   1.23672395360785        4.64905068175397        7.06781675809353     
   5.21147435512540        4.81240883719805        2.95389630782818     
   5.11114356427252       0.768510636907377        1.08019091378631     
   1.18913449990655       0.499717907505704        5.02885952672199     
  0.941057888759535        1.11009001401627        1.09083482840613     
   4.86725339588320        1.10093366612405        4.94710835735721     
   6.97925752597072        1.10406767254995        6.77553711327480     
   3.19171730613434       0.665568478828056        2.83095040722904     
   3.11872588919668       0.787088167408004        7.14555090876957     
   6.96984500696928        1.08195997321797        3.00413130638611     
   1.28314977546716        4.67584537913499        1.18548146761596     
   5.33659773870438        4.59740894065173        5.01353272501846     
   5.24391540635518        5.20287814300728        1.03016995872370     
   1.12271458650787        4.99183262245783        4.97662480196722     
   3.24996416361678        4.75863830839271        6.90628033752257     
   7.15909929023579        4.50985818220865        2.93382115880918     
   7.16768778883677        4.75392709790452        7.26007704606168     
   3.21910293558374        5.05917864506470        3.13387581699054     
   1.34177237822626        2.83196379056545        6.78870523732057     
   4.79384011443031        2.94249914848964        2.75417860766033     
   1.24748661204369        6.59235912549831        7.32464219975690     
   5.28756405281779        6.80050006027394        3.36630828782217     
   5.21819502284532        6.70074618353766        6.69366497375857     
  0.802118019512934        6.64432875225339        2.98558637113264     
   1.49701866292292        2.77626570133812        3.19304809541987     
   4.97243560696788        2.82824732249973        7.25580363665443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.916597967960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.638955009880856       0.347180136317428       0.263325543151780     
  -1.17063733106991       0.509308112364305       5.882828830383660E-002
  0.394239871434055      -7.531709324598214E-002 -0.229512220728035     
 -0.713320673608408      -0.511254280343163       0.748564806123193     
 -0.192978402557872       0.378022026141626      -0.291953278296251     
  0.388064370678346      -0.373420010924765       0.961654282743411     
 -0.170778298440489       0.134287327461834      -0.385578318489122     
 -0.209071306952541       0.425802768919066      -0.257887527493894     
 -5.113221640503812E-002  -2.42418679252908       0.513642852313323     
  -2.29658694048213       0.549744172835014      -0.947790179381948     
 -0.811839252737491       6.337918367534950E-002 -0.761943649757793     
  -1.10110973277011       0.416017290146408       -1.65428740607840     
 -3.492706885862205E-002  -1.18675007639253      -0.714293711781475     
  -1.17836614640928       -1.39127795560855        1.21367204687422     
 -4.981484316278319E-002   2.59535195915124       0.139587464288528     
  0.168055716092929        1.02761196730297        1.08957542925063     
  0.326191567965360      -0.259878615774397      -0.990563706748260     
  0.514545074920680       0.505826094707730       0.635600828042266     
  0.568592555159266      -0.254637974068060       0.386285791798729     
  0.244297015314404       0.244079576840147       0.971103082003349     
   1.14428492929230       8.406948957521041E-003 -0.172821131776228     
 -0.248213601940279      -0.233849336006986       2.856620117796902E-002
  0.476806346027765      -5.010815550323235E-002  6.009565359536850E-002
   1.99040622067988       0.924112406290161       0.331604000563982     
  0.708482380153184      -0.640003341355418       -1.66311889693833     
  0.206205384626716      -0.386205029970307      -0.263161016639426     
 -0.496296031413102      -0.293976678000052       0.478688073421177     
  0.271782369619391      -0.559956428775298        1.75567279335434     
 -0.330091969501767       0.352178880704081       3.942895461236749E-003
 -0.229637404251260       0.145038358699964      -0.274679373725225     
 -0.214622316676136      -0.146098788079076      -0.691467892925467     
  0.196579571156540       0.297749682761516      -8.194870444961909E-003
  7.576341467541528E-002  -2.51430821716749      -0.419273431856234     
  0.400566122611949      -0.739270876414011      -6.910005326215657E-003
 -0.495349022132533       0.760824796180015       8.247991908567689E-002
  0.138591750326974       -1.19551410793970      -0.480498494323622     
  0.158662983536211        1.28294854682692      -2.372195865023237E-002
  0.641512883192822       0.287335556912590      -0.354067479971659     
  0.336713942467485      -3.700003102707371E-002  0.665391676088633     
  4.303687233282444E-003   2.01570751875319       0.206985273178891     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3460483710724        36.8696605706398        2.12930371498844     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.6647635702732       -1.05963838252462        18.6634928416037     
**************************************************
     Configuration num.    227
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.575722317759363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85387637683372       0.220993693493140      -0.202271276171049     
  2.390455548434402E-012   7.73459289719351       8.719295277846381E-002
 -4.019522602395205E-012  4.209113267304212E-012   7.90347577914197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83194172578001        2.81649802393556        1.00864697787871     
   3.46035766060038        3.02706707419812        5.01912765806922     
   7.04419361566980        6.91896608393943       0.941679053889170     
   3.37904349424417        6.76061061039099        4.96820163605168     
   3.22606299398181        6.59810655264817        1.07674661420746     
   7.12439399100416        6.85024455216617        4.83215740055450     
   3.02282115805007        2.68155999123861        1.10439532218617     
   7.34546691530580        2.88860207125633        4.88746636843730     
   5.04127861569008        1.01853383975195        6.89753659160446     
   1.34274326599919       0.820725412819160        3.13225381877416     
   1.21421909471825       0.826113837887379        7.05228219952650     
   5.09641958912851       0.966470400083983        3.06597599258231     
   5.21209207806245        4.84089690161611        7.02300837360956     
   1.29048905222449        4.77824882855067        3.05780833720197     
   1.24336229765231        4.65671025241427        7.06709363339619     
   5.21005248796431        4.81652651809916        2.94974360827163     
   5.07602567789724       0.725884884977154        1.07762628206958     
   1.21166691507819       0.513605005788596        5.00105531857272     
  0.933747679991175        1.08254487379703        1.10761698418447     
   4.87703138973735        1.08926277151444        4.91721785312936     
   6.98079806416118        1.10272718772379        6.76601514081386     
   3.18634105890661       0.675858706361628        2.82933520691350     
   3.14058293841912       0.787535569888576        7.12673563090892     
   6.94952332723088        1.09069945527001        2.99763880901844     
   1.28790394937800        4.67252089365154        1.16559039206025     
   5.33705868631540        4.61389743036077        5.03415849438489     
   5.26152360248171        5.23622506833846        1.06610480458251     
   1.12236045148016        4.98499565628062        4.99477850742335     
   3.24817060705534        4.75190911442345        6.91444303113937     
   7.15637184075686        4.52839402267802        2.92041732362062     
   7.12971497788985        4.75577056091951        7.24162203014776     
   3.21019180055607        5.05722483464512        3.12326894903348     
   1.35880098793960        2.77238775741818        6.74171899295727     
   4.79710472721584        2.94432593789469        2.75740664467778     
   1.23139535184121        6.58895175674180        7.32892956005674     
   5.27386237894124        6.80541371901509        3.33868316463298     
   5.22746918169154        6.69828155247373        6.68000582969859     
  0.789518656460604        6.64095589434286        2.99941308578361     
   1.54511077898870        2.77573921344801        3.18376258544435     
   4.95961437553567        2.85840478171186        7.25330168706804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.972911190234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.612000146840327       0.214148424601204       0.211731131952760     
  -1.13010912556477       0.373836410671167      -8.506230113236006E-003
  0.454638119986423      -2.442848474258303E-002 -0.186658405971143     
 -0.694140958650349      -0.575495711254118       0.734084528075224     
 -0.271014754472363       0.362461849856986      -0.266362584931661     
  0.321960344124599      -0.304282445923271       0.826505260017406     
 -0.119087278164606       0.124714167085245      -0.454935163796941     
 -0.229775351536646       0.463461045472323      -0.214627302989430     
  0.471828722483228       -2.03449344881573       0.476667283667248     
  -2.50312112863039       0.171037397671673       -1.49670016093846     
 -0.576557903691926      -0.512016432352193      -0.841357904625541     
 -0.918248090998170       0.484110209402118       -2.45047547116160     
 -0.114460330008083      -0.996113652880695      -0.534858124495245     
  -1.32560732124399       -1.31124569439971       0.896953463081348     
 -0.249203935355719        1.40709385745397      -5.566713731335499E-002
  0.123588513335891       0.999327926763848        1.44867676877533     
  0.408349472257582       2.205363091721122E-002  -1.08812944350002     
  0.339962756906253       0.326798338627429        1.33831400732441     
  0.547864277705324      -7.965725181755627E-002  0.167843443742751     
  0.103485300120294       0.392273950553059        1.87635415959044     
   1.07647853148736       7.445429857493116E-002 -0.115945701824994     
 -0.192166890401273      -0.361980479804300       2.401481750345057E-002
 -0.254895814971048      -0.166602689682176       8.903518139561792E-002
   2.14518522083032       0.934246615057760       0.336240169542235     
  0.642309865890327      -0.685649609074592       -1.06766280790326     
  0.174240185962693      -0.416533749498163      -0.457466489233918     
 -0.604319284462336      -0.429901147293307      -0.278044877532763     
  0.303623181243820      -0.555480693877445        1.44158789003895     
 -0.531837428228651       0.469930458590467       5.232143113456200E-002
 -0.143540852666608       2.620022576124678E-002 -0.173417989620184     
  0.543865758760916      -0.216786183121645      -0.660506856986128     
  0.412473503067635       0.359846075614419       6.281887846176282E-002
 -2.813889060227565E-002 -0.771387553007887      -8.139457041575908E-002
  0.378160363387254      -0.768261878301972      -9.252319573633974E-003
 -0.428919518963173       0.836402101047164       1.081026976734887E-003
  0.228846320116666       -1.16890842479991      -0.226955541877939     
  6.323186295410654E-002   1.52119305327551      -3.994052889183039E-003
  0.718112718702952       0.455386708262919      -0.327745295679230     
  0.135402240807842       0.145867064401038       0.711669105252350     
  0.104686282260823        1.22011713434244       0.314804601551053     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7504128381334        30.5809059777377        2.99221722142961     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.2854060312883       -4.54577547495072        17.6921310765603     
**************************************************
     Configuration num.    228
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.628953639151460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85185037800526       0.228529245568693      -0.206720953346109     
  2.378980879004079E-012   7.74187380239587       8.846672558898099E-002
 -4.023800614886046E-012  4.220264760094637E-012   7.90468743720848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83362512247438        2.83433997970057        1.00719438523747     
   3.45955823316288        3.04505248238358        5.03975000996071     
   7.04670794278676        6.93099637547496       0.933997264540107     
   3.37797827511314        6.76719745455323        4.97004971563970     
   3.23344129152010        6.61268860118612        1.07393908971840     
   7.12345302103302        6.85217869249001        4.84456004651445     
   3.01440854781028        2.68625780862962        1.10953829130516     
   7.34254294173658        2.89488216729102        4.88084159848737     
   5.02906339971412        1.01611227830905        6.89410112500050     
   1.34873445155241       0.835657461788500        3.14366597075303     
   1.21070873630640       0.838010985879687        7.05652668902126     
   5.08169237053386       0.965201428962140        3.06687425355438     
   5.20661010871166        4.84079082086585        7.03176205745646     
   1.29328862711801        4.77736086911121        3.06370979565762     
   1.24987874141462        4.66844853429243        7.06600631708634     
   5.20985001666263        4.82137169774076        2.95129768475767     
   5.04516215536024       0.684081667883209        1.06217347815977     
   1.24051360395659       0.532731838725726        4.99312485848948     
  0.934835250246955        1.05215611365503        1.12413891220521     
   4.88638245482439        1.08130451788755        4.91156674645931     
   7.00027440480853        1.10217990922751        6.75489814303675     
   3.17580503844465       0.678938374430191        2.82845549920549     
   3.16039971153251       0.785728798565773        7.10575984156997     
   6.95720535620935        1.10989001152844        2.99667021306968     
   1.30537738445056        4.66085135578238        1.13067889930176     
   5.34070045478069        4.62322716461215        5.04723196135996     
   5.27019583314606        5.25952889472729        1.09872574366553     
   1.12832285267680        4.96997793694972        5.03349845162080     
   3.23918718548730        4.75130411753247        6.92814629197549     
   7.15320029112763        4.54548807316409        2.90555476313985     
   7.10125786014711        4.75416664133221        7.21521943291732     
   3.20332769433162        5.06035422648340        3.11368623816334     
   1.37470912411991        2.70489294920403        6.69392601602876     
   4.80714236196456        2.93363104740578        2.76005867585734     
   1.21099053362552        6.59860464781428        7.33304633081198     
   5.26018927254366        6.79456531375524        3.30736770339953     
   5.24142848233000        6.71877777536323        6.66428538222285     
  0.785516493095640        6.64179701069523        3.00985532709112     
   1.59514800216191        2.78187654475281        3.18746401155824     
   4.94950820485743        2.90553129594458        7.25281051126979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.094307173575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.584855887213175       8.673254999959232E-002  0.166900261490769     
  -1.06012788634735       0.214855892712030      -9.977966642414673E-002
  0.464699083221743       8.851355742300233E-003 -0.126714917907105     
 -0.651990386275748      -0.584488575334915       0.709205882339737     
 -0.364133094688545       0.298400781427944      -0.232986940052560     
  0.274519339380192      -0.203270924314024       0.662758047163984     
 -2.368627470082073E-002  0.124865481140527      -0.500566766560940     
 -0.278447974858056       0.472852334323708      -0.198537320587096     
   1.13464185461559       -1.35469550105241       0.556190333200350     
  -2.74434975083715      -6.140417419016192E-002  -1.73474583038928     
 -0.340740489467352       -1.27150517182734      -0.741460603814288     
 -0.368618106251023       0.320340978040864       -2.74308933689403     
 -0.202979515478878      -0.320619475150103      -0.491627458680455     
  -1.39264133783985       -1.14315014333463       0.566712866976894     
 -0.406249367552066       0.562916938891358      -0.261947069270516     
  1.520012747793635E-002  0.720848533812400        1.69896832430684     
  0.522761939572338       0.298900620212809      -0.940572001311954     
  0.183088168900511       7.968571470971124E-002   1.62083321207770     
  0.481698030937138       0.124886174025571      -4.544427771623102E-002
  3.797664489617986E-002  0.480218374635107        1.97010835896997     
  0.770686386450869       0.162759134752145      -1.979279156369906E-002
  5.114661710342156E-002 -0.457201980336049       3.698010490694902E-003
 -0.906223006905570      -0.250012151106054       0.143544328788518     
   1.71952263132901       0.830774387494153       0.325778095335791     
  0.538432842081847      -0.690026808142752      -8.472842642240896E-002
  0.113893096294544      -0.390162012804390      -0.524956672783203     
 -0.625375640097424      -0.514695791273077      -0.994193991419745     
  0.275069537378744      -0.486525454526882       0.737981819717674     
 -0.564103971904095       0.603969874443174       3.184234711342886E-002
  8.170440091093727E-003 -6.099060483582228E-002 -6.598524174872981E-002
   1.08770389366469      -0.216090497540089      -0.542749976147524     
  0.564075948659050       0.360368336285366       0.122431043234971     
 -5.606524086605513E-002   1.02478616203377       0.185763575253576     
  0.339194135664315      -0.570556990069632      -1.408553475365062E-002
 -0.349083172068412       0.638220408550239      -4.709428850301820E-002
  0.322242819435208      -0.751081417248029       1.601330312370643E-002
 -2.109037786446329E-002   1.27313609645912       6.047513949661734E-002
  0.735995936213394       0.465908183456294      -0.257165170252118     
 -4.432265031517808E-002  0.200107109801709       0.691129653430112     
  0.169058796830652      -2.326761670780552E-002  0.405682593069052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7910080373134        23.2310512402299      -3.589533821798419E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1903464779665       -9.14850252642589        17.6747842871655     
**************************************************
     Configuration num.    229
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.628953639151460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85100322646792       0.233739197126242      -0.210488367885996     
  2.381011563650509E-012   7.74959139715764       8.852767857573286E-002
 -4.018111636521265E-012  4.226747140784539E-012   7.90535657665431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83783111408854        2.84855043887668        1.00471969166726     
   3.45642386615279        3.06226304803613        5.05917506019876     
   7.05098226388913        6.94091060594832       0.926099389506706     
   3.37665260936423        6.77179823956365        4.97156697018790     
   3.23984593062956        6.62619587786176        1.07008714542858     
   7.12322669085438        6.85247567119801        4.85791576547757     
   3.00728840113451        2.68981231521680        1.11273508301898     
   7.33824539837418        2.89900519882795        4.87476939058208     
   5.02135053651140        1.00851033613802        6.89138217535407     
   1.34875973473621       0.850104728287039        3.15020767480888     
   1.20784900813313       0.846085653893311        7.05807942081424     
   5.06825740741795       0.962294603886660        3.06020114147698     
   5.20143418081904        4.83906625897706        7.03931663577883     
   1.29259976774401        4.77433277934787        3.06904350679064     
   1.25470199557998        4.68155866983013        7.06305448077702     
   5.21104375156573        4.82641741880471        2.95679876570711     
   5.02051980250079       0.646672821313418        1.03227299894962     
   1.27330342742271       0.550584302559833        5.01132184689470     
  0.946557690873962        1.02365284451176        1.13530282388600     
   4.89832068408187        1.07659625760734        4.93232665356568     
   7.03285208970402        1.10288697644074        6.73924396447676     
   3.16589602016569       0.673049716549232        2.83016657036868     
   3.16775104964840       0.778784823069257        7.08488826866064     
   6.98698334739559        1.14114339124186        3.00125990353169     
   1.33108238873197        4.63883774678617        1.09421422746640     
   5.35008596446858        4.62337823216373        5.04994007756428     
   5.26972737813113        5.27530023428854        1.11537729934100     
   1.13804780787703        4.94379808674601        5.08267971136079     
   3.22102125131299        4.75542593171893        6.94552989253287     
   7.15252821100971        4.55732129147091        2.89047878476688     
   7.09374439567917        4.75128917328582        7.18283712296437     
   3.20217141860929        5.06944765161523        3.10258679861551     
   1.39162749792843        2.65228301239070        6.64844157651587     
   4.82325102441972        2.91122910545492        2.76125684125407     
   1.18254204146446        6.61860739580294        7.33516081908870     
   5.25140544227313        6.76924063362318        3.27337299019071     
   5.25891902000578        6.75516203511979        6.64631082473454     
  0.793534297833176        6.64971717619663        3.01418662739900     
   1.64680141284340        2.79315897731612        3.20407926426943     
   4.94362756783822        2.95086463997638        7.25374148518733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.211344824511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.572280563381164       8.987110556771189E-004  0.145045038235258     
 -0.968639294269962       5.038881520116351E-002 -0.215026790048325     
  0.446393262593253      -2.199956830186949E-004 -5.151595171943024E-002
 -0.610201261481094      -0.533769180836128       0.656754123851105     
 -0.483828330088619       0.202485251191697      -0.190408830692651     
  0.275838799454308      -9.464318471725092E-002  0.492044775616647     
  9.150795947251666E-002  0.123966446804031      -0.501672873521451     
 -0.321181862572293       0.461251922624188      -0.189697210607411     
   1.58821623765066      -0.742387480665405       0.717412642638011     
  -2.88764331197874      -0.210118222623134       -1.45069706983461     
 -0.167781196675948       -1.93808202369523      -0.563320119059530     
  0.270232016943809       3.813530416132945E-002  -2.30788406063554     
 -0.148289775954602       0.579067777977672      -0.567328704993365     
  -1.25755024414482      -0.953383046808098       0.360598460650174     
 -0.598855307316171       0.216180465327685      -0.307811357309482     
 -8.890788749365683E-002  0.247276128355525        1.67412996680411     
  0.669287114590456       0.531317770988738      -0.548764977132596     
  8.241626044340977E-002 -0.147564296459800        1.24280977618896     
  0.385164566347074       0.340923479948615      -0.181870070633250     
  4.858452118936869E-002  0.514226485391688        1.07023081429674     
  0.278209554549049       0.251304848906294       0.107747047344582     
  0.307484817087343      -0.496490885122184      -2.456586327079370E-002
  -1.10048046445322      -0.263961625895669       0.205480378388494     
   1.04241499304426       0.634463752626707       0.282698973811704     
  0.402087708009274      -0.646668478987733       0.867122901620856     
  2.719710649919371E-002 -0.310314511444811      -0.477969665187363     
 -0.565978213732868      -0.599898264677370       -1.39948215713295     
  0.178172225898676      -0.313508318158517      -0.177971132254820     
 -0.278027404002203       0.715416111722974      -3.885309042010259E-002
  0.147838468509287      -9.837100334354974E-002  1.476558076334262E-002
   1.17367063791692      -0.191750769511767      -0.395585137471006     
  0.571848956247834       0.294790849950841       0.188875774431236     
 -1.699170200299320E-002   2.34995060201790       0.330694417110300     
  0.280562227266080      -0.199010670743046      -4.910225243259628E-002
 -0.244112961373092       0.240108224801053      -3.958083244359047E-002
  0.405379835157720      -4.198219757232437E-002  0.242362564732940     
 -9.375265595603655E-002  0.691996876107048       0.158937564927037     
  0.663942307570152       0.354280732973419      -0.159031700166984     
 -0.239760943585964       0.131338025440017       0.595995414021362     
  0.165086327929698       -1.18983119387812       0.483320729518393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.28174628920361        18.0411420401662       -5.43812372477600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5812832232356       -12.9842657515769        18.6256848850462     
**************************************************
     Configuration num.    230
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.628953639151460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87983647820524      -6.202080757483591E-002  4.188550217829046E-002
  1.071648389078272E-012   7.89328517351701       0.102929221333853     
 -3.319604274275807E-012  3.986760316814989E-012   7.75240698845004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74404834776271        3.14451421298501        1.30320759552109     
   2.67124504544820        3.09774788811315        5.07846869670701     
   6.96905914914411        7.04121644866424        1.46286160245786     
   2.74185205006133        7.28639248863002        5.25997741451823     
   2.97716796703502        7.01235699343239        1.48470601583257     
   6.74972535924393        7.08622562669590        5.25564213554736     
   2.68892397006243        3.12661601660582        1.23532792074146     
   6.62363769207279        3.14201498371882        5.20966301480923     
   4.81413885702202        1.15835455445780        7.17130202392228     
  0.789468194486266        1.12101030049508        3.21281220137201     
  0.801731286166088        1.16879567731993        7.10759309628033     
   4.80970466971764        1.08223658320293        3.25193337072623     
   4.78185433496927        5.15726480908861        7.23069397892952     
  0.790115053955701        5.07144381475801        3.21453146749818     
  0.863308984442420        5.09713172021335        7.06385571649738     
   4.80069940130407        4.99972678734207        3.40623760514733     
   4.52890908349174        1.37402336278234        1.31376340666388     
  0.540944207180607        1.21491126870195        5.17158149621738     
   1.19287218618190       0.811206473798953        1.29160181513946     
   5.10901317602264        1.03114659388881        5.18157721792782     
   6.71059274750304        1.28959577732936        7.40000036076483     
   2.85220330284885       0.839079120579768        3.47393868475445     
   2.76165341916851        1.02864565174625        6.78797050104673     
   6.76157645346697        1.13741834028229        2.96038661686978     
   1.01222716488806        5.19233826531160        1.26806814523496     
   5.04486089258209        5.24628802103921        5.33439597630403     
   4.56453164875927        4.93484672563223        1.40101298461022     
  0.646134167962062        4.87827235982124        5.05441322208714     
   2.83793919390107        5.25934072106863        6.91190222397763     
   6.69774613493214        4.76899485787716        3.07104620788673     
   6.66985770430828        4.84158197818579        7.29343813297687     
   2.72709495750059        5.22246881517301        3.40694058848143     
  0.973340842052999        3.11179958171660        7.30416821351661     
   4.57123938049313        3.01951325018069        3.44532643650193     
  0.614313989741693        7.08196055207148        7.11627891795162     
   4.91346535957852        6.89982618985076        3.21914015212711     
   5.20384460152294        7.08014297425781        7.49444586735696     
  0.653615366951001        6.99822006634609        3.64989966305129     
  0.993961006909160        3.04144475906984        2.86116385815703     
   4.51913972974099        3.11616520453967        6.94575705140715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.516976948991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.151015640704330      -0.293287793780092      -8.409040113496032E-002
  0.118634383065771       7.512630205594849E-002  0.469811627544383     
 -0.234753776276152      -0.296154463374942      -0.245395470438989     
 -9.329870696833113E-002  -2.24693829785089       0.494108600120700     
 -7.363178452658461E-002 -0.113916524025084      -0.143876971708002     
 -0.173665162055101      -0.245483372778710       0.661371019025585     
   1.12765793127764       2.459935655510974E-002 -0.110462992938866     
 -7.139423300800218E-002 -0.251444638623955       0.380489036676730     
 -0.694887305928093      -7.053991419204061E-002 -0.586273929719491     
  0.983083500554719      -0.633060759299183      -0.127356158575672     
  0.134969072457972      -0.665747340171337       0.201601253145737     
 -0.277293085263250      -5.989690938370745E-002 -0.285685110187425     
 -0.435730358817595      -0.649450157313518      -0.224689041222880     
  0.610352817214873      -0.346009768538002      -0.422483925134268     
 -0.367311064767678       0.460231837960785       0.173326065549307     
  -1.45085819535015       9.408527291060753E-002  -1.12485562687777     
 -0.171924495186407      -0.360026994226454       8.002111617437056E-002
  1.270505547196782E-002  0.869599938700828      -0.245738275006848     
 -0.442465447328938       0.412818818431690      -2.320238478876060E-002
 -0.200252246983272      -0.397933235519296       0.593138615969257     
  0.806947847724332       0.277680823278036       0.158481933657463     
 -0.605655059198442        1.23536044248001      -0.907730218514361     
  0.611430793629012       0.348619448721786       0.546157475507463     
 -7.165623777522351E-002  0.265568224257664      -0.189137136748936     
 -7.289979853315723E-002  0.477449927026118      -5.504799586922689E-002
 -0.174461712804373      -0.147236285852492       -1.02744976565593     
 -4.773284542680128E-002 -0.372453305859467       0.275968525582320     
 -0.238437801705961      -0.607816843239257        2.15036618416677     
 -0.512683210654746       0.259913385380383       0.151049564634274     
  0.458341389593013       0.199250517751705       0.279230764424200     
   1.67021913648329      -0.291689813450982       0.195125788445151     
  0.958561401755207      -2.503464452998482E-002  0.302910134212731     
 -0.286160330204993       0.137409088078768      -0.459721748238880     
  0.103715773165565       0.233183345866527       0.199821635722938     
  2.165637658197264E-002 -0.334305199230512      -0.574364916096860     
  0.384399782502803        1.69587403382430      -0.170076337110981     
 -0.867064370511877       0.105722685678055      -0.118555021144709     
  0.140008929251441       0.482695874742759      -0.770474087168991     
 -0.379406225106172       0.499890863925953       0.725374796887596     
 -5.071576754986676E-002  0.258239335213342      -0.140981693650153     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7016585598258       -12.6534264597385        9.60932312058920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.48907919362051       -12.0031024491299       -5.40544588989243     
**************************************************
     Configuration num.    231
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.628953639151460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88893750863268      -5.540124458154701E-002  3.766569219498899E-002
  1.064747512244390E-012   7.89309509822403       0.104327409692454     
 -3.321607692697723E-012  3.984075493132911E-012   7.75460566250068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75788424563005        3.14090134370568        1.30774606442385     
   2.68928146258055        3.11205303328547        5.06170130294612     
   6.97256597366655        7.06564735493751        1.46662836079410     
   2.73720586559181        7.30039514762497        5.25839829387289     
   2.98026471851523        7.03289243844833        1.48064969656146     
   6.75280127675130        7.09897301810563        5.25122755572628     
   2.70315234688256        3.12467769678308        1.23932599730607     
   6.62034222528377        3.14168225015694        5.20434112987541     
   4.82732757045982        1.15687964234681        7.16517242217774     
  0.782685254967242        1.12610829012550        3.22322618055802     
  0.805148910405212        1.17753984024240        7.12184259640293     
   4.82020354063670        1.10609502022082        3.24594339447931     
   4.77257014506248        5.16088262435450        7.23254326294897     
  0.793991008874581        5.07436670234323        3.21749110035386     
  0.854685156452224        5.08974351347653        7.07479685020703     
   4.79351135219765        5.00181304965827        3.39402378082369     
   4.52154490570576        1.39814895928377        1.34398720171792     
  0.553807567100912        1.24426338132113        5.18108051774778     
   1.19000462303328       0.829834121436737        1.26840192131622     
   5.10722745213856        1.04520932427553        5.20423326703586     
   6.75491808326331        1.29279534420887        7.39931424853698     
   2.84622623331299       0.835876636516035        3.46084064626135     
   2.78450259553855        1.02800778455371        6.80614794165704     
   6.75446526809129        1.12827965049823        2.95922723805530     
   1.00859612299909        5.18720069916116        1.24225193251058     
   5.02195548438487        5.24139454773541        5.31677320299739     
   4.57464845163061        4.94338206480942        1.41536192793998     
  0.688538839290013        4.87870359565845        5.05812028590250     
   2.83424969441268        5.24544155851798        6.93306740033100     
   6.68867358922821        4.75392635985419        3.09481905382963     
   6.68061007482800        4.85926557877207        7.29363790828811     
   2.73191370799886        5.23082367264141        3.40243864873061     
  0.987304841724705        3.11204208575958        7.30478939406188     
   4.61494924906006        3.04110850144540        3.44107468163604     
  0.608860603355182        7.07475125032189        7.16056012086455     
   4.91298001728769        6.91735250975271        3.24835871137044     
   5.18390815129740        7.08902761792124        7.48784485012631     
  0.655294181122078        7.03806070872171        3.61868567111357     
   1.00074128517022        2.99993533010097        2.90264532841444     
   4.58782845006703        3.12909132886315        6.93585231827922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.545213635018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.209268202775773      -0.196405737596669      -0.138891189745239     
  0.121868705368966       1.746633946107150E-003  0.585303818945342     
 -0.293135093129888      -0.388905314252245      -0.293354719554375     
 -1.646414338303765E-002  -2.23013702975405       0.518052403450989     
 -8.419016676847253E-002 -7.222710478289757E-002 -9.210310181173170E-002
 -0.193152019131210      -0.279625615320208       0.638726509540114     
  0.964275684622416       4.807487089247953E-002 -8.663896972204448E-002
  1.113038799348601E-002 -0.153918891206672       0.414790661966060     
 -0.526718964512107       0.154927172694958      -9.620572702859079E-002
  0.977583996106454      -0.923763851319651      -0.315373313642165     
  0.390797539805953      -0.818874702942813      -0.125818069301276     
 -0.564932946125144      -0.395203610833691       0.245621702609620     
 -6.065325694485874E-002 -0.678406400533249      -0.268653954775083     
  0.402229899746041      -0.215608080495789      -0.618066879461437     
 -0.257366269078594       0.572503374703654      -7.969441693882058E-002
  -1.33063052971733       0.515837891232711       -1.03822321540103     
  2.264962242314472E-003 -0.375631480479679      -0.719834566147489     
 -2.929442557342268E-002  0.671618383062817      -0.304553509240275     
 -0.411014165176605       0.395161266021361       0.541779589596699     
 -0.126743404866569      -0.433289663325618       0.260287572732902     
  0.140301234064852       0.235737955389362       0.257530658394821     
 -0.531824643739337        1.32715846218226      -0.857490221735341     
  0.518227078060102       0.359281583985936       0.507242058109612     
  0.255857138876780       0.368653253437355      -0.220617841927201     
 -0.146918611042061       0.293203488847401       0.691723917986485     
 -0.113294171055353      -5.208890420267295E-002 -0.639468850093821     
 -6.323890831723002E-002 -0.323104625161743      -3.079532130882219E-002
 -0.341528584782706      -0.442339002592641        2.05837863398295     
 -0.498583634645716       0.274255089619533       6.136624240155133E-002
  0.763824679899935       0.240180152652041       0.239169362880512     
   1.44663712818451      -0.266867239345962       0.148619864260248     
  0.936960748198697      -5.835152341222881E-002  0.227722554093578     
 -0.254808204705413       0.110916526580560      -0.411928555358452     
 -8.344208442502576E-002  7.814499129511976E-002  0.269249376509517     
  3.411767528757785E-002 -0.131855034066283      -0.830829454223460     
  0.369834203597205        1.45802419540184      -0.244894748214214     
 -0.832461896797790       7.291368304527311E-002 -4.325584834966947E-002
  5.030651964321784E-002 -0.310158660872995      -0.586279869339080     
 -0.199100386874710        1.47588259621611       0.423961431991847     
 -0.208467014107555       9.644545876255717E-002 -4.885039451310840E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0995952453376       -11.5495901848983        6.75251140799079     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95671003548882       -12.9170895378368       -3.71094823120547     
**************************************************
     Configuration num.    232
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.628953639151460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85414811931975       0.147726431386820      -6.876488475558722E-002
  1.123714923400197E-012   7.74711688904786      -8.089236908602322E-002
 -3.366561849209611E-012  3.937991355213443E-012   7.86373129042326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79603096726072        3.36858276646094        1.26893927733318     
   2.74497669229671        3.28269291524180        5.22300187071846     
   6.72264103319872        7.17703255287465        1.08391321475943     
   2.75120398806784        6.88920111683370        5.19601653886157     
   2.75115268191363        7.06358088398843        1.09524464046504     
   6.73190682936932        7.08729057462990        5.23193079758054     
   2.92745526130305        3.18907968435967        1.27089735244823     
   6.68723336064186        3.28299474383154        5.18862379722555     
   4.70817888447625        1.24089650168881        7.05192323371926     
  0.889813360527578        1.29995323052992        3.28080818047631     
  0.793289599558939        1.23476073897294        7.14618777584098     
   4.78343810438686        1.34601097270370        3.24914792783583     
   4.80290923275227        5.19230227301203        7.09281171452814     
  0.827722889685385        5.30806335340151        3.21394371875300     
  0.813603310829827        5.10733933390656        7.22418195183890     
   4.77954194860556        5.24447390304222        3.11625322246862     
   4.83582216971462        1.63865030377926        1.28612727559728     
  0.862950741569486        1.83308508194117        5.17056189760374     
  0.904817515803289       0.846935676902259        1.31983075427135     
   4.87773907542418       0.815737249791006        5.19767347961769     
   6.66048411551983        1.60230103140276        7.10673441490729     
   2.80988352739944        1.06466501887043        3.29601754108968     
   2.86280509923686       0.921525558539333        7.11402345766455     
   6.80123186955741        1.58632288716576        3.05707536207022     
  0.925643499953575        5.59605888446842        1.30823701836059     
   4.85813011482848        5.54050273399482        5.12281886110811     
   4.75288573344538        4.89016080513639        1.18199908469400     
  0.785816462384648        4.70301895276491        5.16808576796285     
   2.76601265042547        5.20449939160070        7.00664515796675     
   6.73224627466074        5.21647079084683        3.01583294288102     
   6.72345147654732        4.91066029588654        7.11337024122823     
   2.78484983934011        5.28288362261240        3.21159998266546     
  0.878988020032649        3.16870858312053        7.57241503714800     
   4.61720007987146        3.24399599399837        3.55905776809775     
  0.645187646715370        7.02807169155320        6.86612884763151     
   4.92882256980247        7.22723735495187        2.75394690497514     
   5.01788811160781        7.09407618654389        7.27556618625094     
  0.653333539276589        7.14115666356118        3.74324284734920     
   1.07075003783156        3.22407134441368        2.84771245119185     
   4.65115788575928        3.21779240736588        6.78919599434449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.753163496152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.741347212225259E-002 -0.731250547854873      -0.154276771278893     
  0.189872011456938       2.182037693835157E-002 -0.391067137012051     
  0.297080715872173       0.685041640033052       0.636327816664158     
  9.806905322020117E-002  0.848425001650345      -0.352453876331256     
   1.15012483919749       0.296352425627491       0.468630448457842     
 -0.424842646017456      -0.171752651544562      -0.518060931382809     
 -0.311866159577138       5.369136743878608E-002 -0.103675064480596     
 -0.266968945359406       0.187650620125562      -0.308567387273825     
   2.05571554741758        1.40254604548360        1.37695887232574     
 -0.541921286561101       0.320704698651930      -0.461330681006749     
  0.426529667135854       0.660547630272621       0.471366509506239     
  0.275081023769984      -0.589611463705230      -0.435605312320524     
 -0.762276764818095       -1.18369647696757      -0.299117266436859     
  0.108435623126610       -2.81279725893991       0.507160880344351     
 -0.110137316347230      -0.639394204068208      -0.970965733916644     
 -0.252476237083308       0.293661861671825        1.04340738690308     
 -0.392514046649816      -4.138481922773456E-002 -0.743670971757771     
 -0.239670495319994       -1.37601182222629       0.830693729506269     
 -0.235784897128340       0.201485132660821      -0.408666589051913     
 -0.643176733206435       0.832387543854665      -0.987481786502303     
  0.921877806178585      -0.499369982456698       3.544369914696163E-002
  0.619457426605210      -3.009402844892402E-003  6.683760406613047E-002
  -2.04729080343812       0.372754774838002      -4.017528562741642E-003
 -0.661493939016585       2.500234090803083E-002  0.583068270413223     
 -0.475363683446872      -0.391368889591194      -0.773272335046516     
 -0.185947284492713      -0.479009565880619      -0.308559797788538     
 -0.221031607554619       0.109215958614487      -0.162660614528157     
 -0.272041613272914        1.05818441961186       0.470296183529061     
  0.637568294515959       0.264788591148463       0.387827200862024     
  0.238515511680861      -0.100058122182629       0.205219430936156     
  0.156554833734705       0.718335298958064       0.192235237194057     
  0.372289033814772       0.314378951425245       7.302479150729466E-002
  0.861804870341606      -0.104800498550787      -3.402238026216414E-003
  0.108234560240928       0.838231459923101      -0.153996460046832     
  0.257495255028382       0.173175766543504       2.074253684580954E-002
 -0.187400351711065       -1.40553676808284       3.602939453722617E-002
 -0.172556578428071       9.289588871287571E-002  0.485160407789579     
  0.489376888412525       0.566455717955022      -0.401607588580030     
 -0.210098297619364       0.369390794177023       4.888338631510115E-002
 -0.605617166873206      -0.172201518059448       4.728476076613034E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.7630063793178        14.0884503593918       -12.7699047523583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3678187068775        6.69955902084887        6.09532146661572     
**************************************************
     Configuration num.    233
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.635265345053071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84912020025890       0.154873212300842      -6.684472227346096E-002
  1.126773240154076E-012   7.74257697367653      -8.647432975139729E-002
 -3.371036873748397E-012  3.933631034809400E-012   7.86530032653792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78970366147915        3.37560500713405        1.26292330761503     
   2.73109631603698        3.27642800020554        5.23031066156762     
   6.72965300944444        7.18363328635315        1.07744052864592     
   2.76151155739629        6.88813899389295        5.19387117367735     
   2.74759571736076        7.05325309886031        1.09140821770743     
   6.73996505068520        7.09104482767450        5.23802454207162     
   2.92059256721488        3.20394699155277        1.27190707031305     
   6.69212607172593        3.28786698472035        5.19496620885069     
   4.71100798663703        1.26201907032530        7.05289413515043     
  0.877550979951207        1.29758790555658        3.28248448361525     
  0.780699574053267        1.24592680543545        7.15241656900461     
   4.78155149315309        1.35032040281863        3.24844547969571     
   4.81151278717236        5.18817194509443        7.09354720580115     
  0.831809719033294        5.30762853761448        3.19900407022580     
  0.805921076225200        5.09775798318717        7.21347188324480     
   4.77005607481228        5.23439684030763        3.12754049803328     
   4.84710492941861        1.63293904319312        1.27702012406029     
  0.905983145075850        1.86415453066624        5.17903632200445     
  0.876546250437525       0.869964849817352        1.32081207645362     
   4.86021832803703       0.811546995876650        5.17762041991616     
   6.67564367764396        1.61485775609169        7.10080516039392     
   2.80359762815217        1.08923921980390        3.24407891303426     
   2.86146485661904       0.934644711396268        7.14844835725743     
   6.79305043011883        1.57943428464152        3.03551914728484     
  0.922943817198090        5.57518895599731        1.33807557399744     
   4.83639605948672        5.53009520623528        5.14332993540476     
   4.73660422479317        4.89638776240160        1.16434749646891     
  0.810312869438094        4.73888490609481        5.17567613774049     
   2.79160245405161        5.22052506583033        7.02064089266440     
   6.76909220371351        5.23036030471459        3.04221624223928     
   6.75049800822911        4.92946998765604        7.11328464030173     
   2.78527642456076        5.26889116025187        3.19687393483206     
  0.917554065346820        3.16050836326009        7.57596545150777     
   4.61014417526890        3.25314130884740        3.57550738529787     
  0.625627645617157        7.02929853203216        6.80443826365293     
   4.95774620968917        7.21801947995440        2.78251711619823     
   4.98115197946334        7.11145010292598        7.28079493423291     
  0.671270516284079        7.13062483942050        3.74407158435676     
   1.06872250197041        3.27080435689552        2.84163033113172     
   4.66950020844765        3.23140785380406        6.80223312135620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.713324215030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.510087866498945E-002 -0.697157722628576      -6.880580049190564E-002
  0.525220196215166       0.271388176491985      -0.342407525650558     
  8.966337368433555E-002  0.671704689829712       0.606157165229133     
  3.641402478843109E-002  0.870097726335402      -0.262872757321436     
   1.12847379352778       0.410384469993243       0.433146004716683     
 -0.841461281442602      -0.246098562574950      -0.849524287538271     
 -0.260720203119573      -9.371805233221470E-002 -5.373185191314351E-002
 -0.201018846436773       0.255505269291297      -0.439518633881576     
   1.81876646383434        1.09321373894625        1.20726228257145     
 -0.240391524417655       0.632946288315911      -0.440030237630024     
  0.914829945923454       0.410408345217293       0.417168278465044     
  0.170391027234382      -0.626629315940598      -0.605699629146059     
 -0.766082438970510      -0.781123800235869      -0.324402367944646     
  0.349628078122140       -2.87794688233162        1.26744863124054     
  0.707106404975354      -0.257891713046987      -0.798203554881276     
  0.203382754497841       0.431346500540775       0.834397047710400     
 -0.380082506652863       5.801640680205881E-002 -0.692269746218222     
 -0.690341740016345       -1.66338678074074       0.677010708905837     
 -0.174010036373872      -4.277215718789137E-002 -0.576668849707885     
 -0.602336177038330       0.969354579975490      -0.469883266061364     
  0.541293105335173      -0.470564909380497      -4.506708024866934E-002
  0.644895129792520      -3.739051303365461E-002  0.145211422413851     
  -1.95226475479672       0.407926195546590      -0.116983230042792     
 -0.637818405012985       0.115391364924049       0.783742544202313     
 -0.479413571428149      -0.138993324901375       -1.80398217661155     
  8.423696360205579E-003 -0.431501044733519      -0.606970522307312     
 -1.958613758805626E-002  0.122479868189289       0.388486304881991     
 -0.356564141750290       0.817221980701260       0.458677564567660     
  0.252557202967842       0.219599422315934       0.373272136415003     
 -0.697806843022672      -0.234929617041398       0.130910979384133     
 -0.462326831502155       0.580327300523371       0.180207848309049     
  0.558975391804692       0.431341918665833       0.114705241607631     
  0.662742835019279       9.772561687694425E-002 -1.217325904190668E-002
  0.216151693812626       0.614816308411917      -0.224759001293290     
  0.635734613245923       0.167244765572582       0.645974733148373     
 -0.299110884215288       -1.28138618392128      -6.460953051958797E-002
  6.040405270657741E-002 -0.190102952511053       0.511940773981369     
  0.445616327779055       0.880669103908173      -0.415772089821499     
 -0.323843322090404      -0.221968948157857       0.133358196304974     
 -0.598087490435037      -0.241499422982957      -9.116993544439675E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.8336799311341        12.8108714647181       -11.5962915097940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9722361024534        5.23148949343844        7.59693547999928     
**************************************************
     Configuration num.    234
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.635265345053071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84423512713520       0.161806635806827      -6.521526098698507E-002
  1.135199859888742E-012   7.73795806430692      -9.201604551641900E-002
 -3.368084872799388E-012  3.936577907821922E-012   7.86640956637937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78306341592114        3.37983644266554        1.25713632357787     
   2.71881538372807        3.27103141433891        5.23586968429607     
   6.73733832435919        7.19124313027231        1.07236874859014     
   2.77151461231394        6.89020583694353        5.19122632997636     
   2.74715720925912        7.04417170955220        1.08856645433912     
   6.74772096159587        7.09447400795270        5.23958870431050     
   2.91325688250786        3.21845874478611        1.27208249515436     
   6.69713372067159        3.29264203219914        5.20055063247569     
   4.71829996041388        1.28530399516677        7.05699537619000     
  0.864214134769705        1.29654716809250        3.28480384244125     
  0.770820681335733        1.25710773919442        7.15924371346897     
   4.78061790477871        1.35251325278189        3.24575142680439     
   4.81847784935857        5.18188259602363        7.09361548428207     
  0.836404390551723        5.29954112895040        3.18765822135847     
  0.800565078342508        5.08794434167595        7.20077500524509     
   4.76140386853558        5.22432027805908        3.14136506933444     
   4.85093329689358        1.62734569713913        1.26157759473124     
  0.940955911634352        1.87118606850362        5.19719091908768     
  0.848905906803863       0.893809442714111        1.31312597183795     
   4.83442281961473       0.821405638883370        5.15309120021411     
   6.69827181247294        1.61972936654966        7.09406168718389     
   2.80725724507909        1.11272820163685        3.19168107101856     
   2.83501691355120       0.953677907740266        7.17806082443134     
   6.77579660655972        1.57476609990056        3.02141252106883     
  0.913652287125669        5.55455007991444        1.34064861842266     
   4.81351142674310        5.51584271534207        5.15143105637656     
   4.71758385394533        4.90505452174111        1.15481487716196     
  0.833429129056750        4.78641718498033        5.18997922199601     
   2.82230018713841        5.23715138656836        7.04112427325307     
   6.79528209688778        5.24072812336680        3.07009767618770     
   6.77435176827509        4.95584098119627        7.11609309219020     
   2.79451943900977        5.26224291042332        3.18129609748249     
  0.969864320072173        3.15199515026969        7.57819421563227     
   4.60397353955407        3.27198450585447        3.59083157367422     
  0.613633420813203        7.03171423007051        6.75369151890255     
   4.98202469429760        7.18722071271383        2.81105681609042     
   4.94371100105664        7.12312673594743        7.29449040755485     
  0.695359486109410        7.13387881478896        3.73657027760854     
   1.06087298509300        3.31416011642868        2.83884885796572     
   4.68086311393488        3.23910343421347        6.81378168884365     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.719666878791     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.681000356582818E-002 -0.629543697020227      -5.754141074396187E-004
  0.837287102573604       0.485381719863907      -0.281824531556029     
 -0.106512227582193       0.624303762017500       0.588674691018802     
 -3.184930831839788E-002  0.898813398601795      -0.150654598289884     
   1.08941299007492       0.502292250795680       0.387233692714786     
  -1.24857357844348      -0.270082980563409       -1.16842291963869     
 -0.185777079991617      -0.224233766597172       3.604870924485717E-003
 -0.172739345235867       0.306981650148387      -0.552201809950859     
   1.15172121759729       0.613426698127965        1.08914166123516     
  0.116826828777904       0.754177068488617      -0.450211217290034     
   1.54284550535024       8.347342364201191E-002  0.373892881363977     
  2.618863189232699E-002 -0.676473499845472      -0.775866417963459     
 -0.744156077134425      -0.379217296565243      -0.307058861433939     
  0.619373625916429       -2.52529872978302        1.66946718905501     
   1.56505079069629       0.109388955729707      -0.602048265200396     
  0.542204785647240       0.539345943811945       0.563069206042940     
 -0.317597317538299       0.109719601363200      -0.563427205469764     
  -1.10293826836388       -1.79619046908577       0.396239584864128     
 -0.149089354164970      -0.162315709983761      -0.527561843370148     
 -0.458696982633413       0.999247795243828       6.865624063928000E-002
 -9.047250188372498E-002 -0.367059327218787      -0.114959784650485     
  0.429880171690474      -1.351112824200536E-002  0.208084550444970     
  -1.27759210231480       0.446360338962670      -0.233103590547802     
 -0.456582180592278       0.189247204422845       0.909350873885291     
 -0.459926285915826       3.679322173340339E-002  -2.16387685871845     
  0.208471768284669      -0.348043231191835      -0.681596480769143     
  0.186008083401664       8.050411141396221E-002  0.754496341097245     
 -0.387385191110125       0.482202064316952       0.266991506691492     
 -0.209885310988289       0.150799397246073       0.296807481981358     
  -1.33836563157198      -0.369126368615422       8.529408753118432E-002
  -1.05934198042046       0.365247254884154       0.154843309747307     
  0.505719444307193       0.504162214849582       0.139044815201016     
  0.363190962820560       0.343513643187850      -3.106013169118233E-002
  0.313807767265739       0.123645077366704      -0.285870148439752     
  0.935637509596424       0.179953477001272        1.12110575979556     
 -0.366264924703223      -0.727848956877911      -0.156994231680707     
  0.230106491235692      -0.335498176150150       0.408215027770932     
  0.360260092335832       0.854616766698122      -0.478458298907451     
 -0.393315870528553      -0.742379113420584       0.215425515723422     
 -0.516084066337555      -0.216233098100257      -0.169433495627895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.6855862971254        13.9437835964667       -10.7889042086345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4069484971897        3.72266702737834        9.59163457168312     
**************************************************
     Configuration num.    235
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.635265345053071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84002659995246       0.168152261700201      -6.336830806133406E-002
  1.135524727469539E-012   7.73367129915187      -9.627283822231243E-002
 -3.364429178996313E-012  3.933215755797140E-012   7.86712174067499     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77764474864516        3.38289620513038        1.25206449198363     
   2.70817511994543        3.26755976878031        5.24040288367810     
   6.74609299011834        7.19956154943898        1.07008407940711     
   2.78131912045273        6.89660520813470        5.18975629316946     
   2.75062610138416        7.03703341987744        1.08960030850615     
   6.75341104656062        7.09757860518910        5.23854844140504     
   2.90491791498788        3.23149861767287        1.27292813004748     
   6.70306602594922        3.29747628929223        5.20638004279224     
   4.72961158222938        1.30873915787236        7.06339294942020     
  0.851501441878241        1.29608948006583        3.28712578319477     
  0.765412483079044        1.26778080032260        7.16697202242605     
   4.77956846824665        1.35298327910661        3.24136499624593     
   4.82460056703872        5.17507345152942        7.09471872217634     
  0.842404567016888        5.28620457193986        3.17981126545967     
  0.799302612013099        5.07822043593273        7.18779098401995     
   4.75552050547103        5.21531301791121        3.15739480379217     
   4.84970670253827        1.62093937390857        1.23836486305937     
  0.960604552095152        1.85353715235036        5.21813023381462     
  0.818486048444598       0.913944173378316        1.29954342338002     
   4.80183094585139       0.844090617933480        5.13020808607408     
   6.72051599791073        1.61853369036721        7.08604677791672     
   2.81706546896429        1.13665646680902        3.13979987032146     
   2.79177600626147       0.981416646643018        7.20513562982684     
   6.75422403684954        1.57276553878160        3.01906022321472     
  0.896382360706351        5.53390967905631        1.31302750328070     
   4.79465148482138        5.49720726133734        5.14654240023901     
   4.69936698392281        4.91492644443699        1.15832231239639     
  0.853103299241255        4.83822015590590        5.20662374808424     
   2.85455599543108        5.25618979641876        7.06820661870698     
   6.80418370499992        5.24568359561955        3.09895545157389     
   6.78253866174040        4.98846195122741        7.12312378235020     
   2.81007016839184        5.26191741927940        3.16862772459779     
   1.02906749437559        3.14726731853141        7.57754071014545     
   4.60281830171705        3.29097322508291        3.60349873474717     
  0.612844633511580        7.03724212787211        6.71652478212350     
   5.00206003840904        7.14567091781578        2.83959946808920     
   4.91162298507748        7.12914029593857        7.31606971854394     
  0.725139792865599        7.15152869717251        3.71977704939049     
   1.04628107216883        3.34350513298116        2.84106967522563     
   4.68428765130789        3.24341396357114        6.82317663369367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.792799877123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.259123649981416E-002 -0.548700049477356       9.326698375871821E-002
   1.00256504748255       0.568430120347850      -0.252780605967996     
 -0.273431619115778       0.536859683142513       0.603919397341077     
 -0.104760824474012       0.909164993191738      -5.586017736133873E-002
  0.991877447336821       0.560592025935838       0.357278983453898     
  -1.49946331779470      -0.254532568216224       -1.42771833457548     
 -8.162730550851659E-002 -0.321355914034702       9.398599141624331E-002
 -0.177783809354613       0.343379280667352      -0.670131203027903     
  0.355689040755738       6.871332285283092E-002   1.01173174664352     
  0.441829217698039       0.789182435291612      -0.566931777248528     
   2.14197245344750      -0.274992027234632       0.347086825391488     
 -0.117860814653218      -0.716760736422831      -0.919150596269460     
 -0.777229154617562      -2.205008756386157E-002 -0.234461009295304     
  0.715743562108957       -1.85816626926730        1.58743861248203     
   2.09311238779010       0.435107123160355      -0.354885641621283     
  0.798022176768652       0.585404900343868       0.239432216578398     
 -0.212953536771338       0.149339176289578      -0.334344486554235     
  -1.28764295529318       -1.64905882891106       0.107249232037327     
 -0.123271986223732      -0.171733612054289      -0.297846873528614     
 -0.266351252830389       0.911297645892534       0.520255167354241     
 -0.821792972490111      -0.220893232553468      -0.180391381022364     
  0.121343612134439       2.472466106072370E-002  0.260151540056034     
 -0.314443981535488       0.417944358074240      -0.331553622587685     
 -0.219196148440529       0.232101747355468       0.945674627449997     
 -0.387933590787581       0.102466665849317       -1.70668632697487     
  0.352208350598410      -0.225900200175451      -0.449786219349214     
  0.361961431686204      -4.357288239772197E-003  0.830696055352062     
 -0.362822183774892       0.139634063015874      -0.106699982388257     
 -0.720137589404120       6.110087856597419E-002  0.154567543312716     
  -1.50310432039120      -0.457270679719440       7.256672017288657E-002
  -1.19875922239733       0.149132249653334       0.106626964380247     
  0.219841898942007       0.517625592655921       0.135150454274919     
 -2.094875160941527E-003  0.583075062512744      -0.105162711213132     
  0.356955794468118      -0.431902316426796      -0.305264922915649     
   1.07250469496770       0.141751205789147        1.38549320307912     
 -0.402230637779832       4.303936969130012E-002 -0.240201143641522     
  0.326747385255182      -0.348824049846895       0.205123204796365     
  0.209252180441103       0.462330848104490      -0.518670050052505     
 -0.379809545085082       -1.11199374126233       0.242654244910024     
 -0.405808170349149      -0.113883391638020      -0.237403102131366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.0630292554679        16.8269758282864       -11.0687731990610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6453235039093        3.20420682534783        11.4719242883265     
**************************************************
     Configuration num.    236
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.635265345053071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83322299540149       0.209343034706938       1.228197485853292E-002
  1.105226447543116E-012   7.89875653263581      -7.304024745281662E-002
 -3.442004072104332E-012  4.029176107167938E-012   7.84717725378989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85930810084112        3.45385203394095        1.24883104939597     
   2.84967824431439        3.16899366995886        5.21516145248802     
   6.80264079880474        7.46818966215629        1.28742495218379     
   2.80201933323274        7.43546712150233        5.29903461386427     
   3.00458163190993        7.28720837616938        1.38765149320441     
   6.63298362304807        7.35649977410683        5.06072246983226     
   2.87527289430865        3.39223702813904        1.40722825273010     
   6.75855082263674        3.42818815713227        5.21837915273526     
   4.83390902532748        1.41402832908353        7.19964730711591     
  0.858240443678984        1.24061419051488        3.24035556739499     
  0.934850427898889        1.34021630164404        7.17001926353433     
   4.76690936306212        1.42254327301568        3.31159884604642     
   4.86929314332035        5.41659807071922        7.26321867369655     
  0.886630517028031        5.21632547573062        3.24051292373637     
  0.876316072352869        5.35469094813125        7.19376046153425     
   4.82894232034909        5.32225697676276        3.25320974392617     
   5.12287118800433        1.61501589528523        1.39643690236203     
   1.40882549686536        1.36114589021173        5.19072372611982     
  0.588231522602005        1.33772477817560        1.28209015720946     
   4.57536142571149        1.13720079834768        5.27669784225865     
   6.77487181275740        1.47897127423113        6.86970923633351     
   2.83570260116212        1.17179534789607        2.94797195330788     
   2.94239379077834        1.26039129613249        7.64627709100518     
   6.81295970692785        1.39322571528279        3.60186409475796     
  0.799390817516243        5.21840753549866        1.29542347345121     
   4.67282932300912        5.76150157237079        5.25316433246214     
   4.88794642963636        5.02437263848468        1.34739457374404     
   1.05804514292816        5.10556361233362        5.12180309148144     
   2.83686736487924        5.54583104401454        7.35362031939749     
   6.77616516054775        5.21909284957577        3.30084182290137     
   6.75860923603801        5.31128973694966        6.95581815296241     
   2.81485264866893        5.41970128900643        3.09560842725104     
  0.933544548939979        3.30320410025156        7.18839672429141     
   4.56551330689357        3.37469959534543        3.50746485324281     
  0.832315627657153        7.30595829853268        7.07692915115507     
   5.01225976750814        7.36813612190359        2.87992070278995     
   5.01753305036734        7.34804731985035        7.47758247600263     
  0.577644033232221        7.09661977503654        3.18200156672879     
   1.06922617624358        3.21535718611639        3.16979711562518     
   4.74516991488593        3.42984833167414        6.94438686769809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.778589395304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.362281448767924E-002  8.741922014680019E-002 -5.375753039928313E-002
  2.267839003747196E-002   1.54507298584335       0.424768006185715     
  0.378721944972992       7.756613696224782E-002 -0.272973198188316     
  0.199790758733234       -1.99950534309746      -3.182521785872233E-002
 -0.292019264097646      -0.586702545271156      -0.840477990638264     
  0.145521650964136      -0.168964781849982       0.578276238882286     
  4.620269540778664E-002 -0.248814703067115      -0.582584253336067     
  0.163678982043388       0.120381534668783       0.116518412810370     
  0.313973830524992       0.306338475246189        1.22014132972449     
   1.25272388529188       0.272741812975000      -7.168284223733108E-002
 -0.118850283225861      -0.136307663025204       0.552476888825549     
  0.884393265884506      -0.534018933499072      -0.532178600736592     
  -1.61540862468133      -0.429264727274544       -1.33161584353504     
  0.251165526634646      -0.387514564639440      -0.174573352670736     
  0.795629687476026       -1.03410682829826      -0.949817451253045     
 -0.876677563953235       0.971582675814553       0.971011907522716     
  0.252570558940818       0.518917068159654      -0.868814424740606     
  -1.53116962155502      -6.750545726022161E-002  0.218090605425525     
 -0.147942836731954      -0.378929705834943       0.119641641242640     
 -8.284410792240305E-003  0.201776916351086      -0.212271367854451     
  0.551260997507908       0.366521257459332      -0.205321216465444     
  9.256376538836569E-002  0.457084687724623       0.629173545670560     
 -0.958338083922824       0.343742007394265      -0.624223150859067     
  -1.28127135223115       0.937198649083801       0.302742902333758     
 -0.423657232624015       9.761963972816856E-002 -0.777352651143684     
  0.341296782625392      -0.419138133778663      -0.311739589597725     
  0.152586475731387       7.154379462792150E-002 -0.657000170545552     
 -0.120120048941998       0.363239704888545        1.61644063999349     
  0.547238130397475      -0.234067804326418      -1.685759421551073E-003
 -0.334630016128232      -0.516884334927261       0.370639855466411     
  0.503044449421697       8.420409898534506E-002  0.276771824376904     
  0.700063766772461       0.324328385983522       2.826203288400839E-002
  0.195314417285280       0.304805523585722       5.594874835149483E-003
  0.421121890047617       5.133230016654714E-002  0.203364929246314     
 -0.177311774083823      -0.555770520265326      -0.183341680149177     
 -0.342269430630755      -0.933400538833425       0.731031126633019     
 -0.299687700614781       0.286217735779611      -0.127215373963376     
  0.565659477416560        1.45529471541176       0.419066406985355     
 -0.205709103309614      -0.137635540013310       0.110016679680801     
 -5.708110124405232E-002 -0.473716252186472      -8.316482644715802E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.65924558274213       -14.2938562743922       -16.7109633235846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0073195619751        8.17697186602772       -6.79929575374782     
**************************************************
     Configuration num.    237
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.635265345053071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79923374416742      -2.985786502155540E-002  0.243013338168096     
  1.438517350508150E-012   7.85039133001210      -0.171243589722217     
 -4.363904133261563E-012  4.243804278906605E-012   7.84991974604953     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78585563801418        3.79722154987121        1.60056768898831     
   3.93278318573114        3.85767887275894        5.39317396728685     
   7.68514288804469       6.181032598376914E-002   1.74784005622823     
   3.84686483144602        7.79807339826817        5.33561965479730     
   3.80118353073208        7.59437160567490        1.40467754148095     
  6.135604432909757E-002   7.70736799488300        5.31010510772653     
   3.76607913230400        3.72127737275060        1.45347247636632     
   7.55797847250349        3.63128707901356        5.54223021223223     
   5.78790691213736        1.81040979227164        7.60329030904005     
   1.88805168842377        1.84904501701447        3.48030854964675     
   1.85678429308688        1.78470682661247        7.45698229314868     
   5.67933845412314        1.79125271444620        3.57258582956059     
   5.90094856780282        5.78268041280746        7.41606491576884     
   1.92394066826141        5.75608085972625        3.30422547816752     
   1.95253842350222        5.64861150971228        7.29028126130536     
   5.78852406908373        5.74710349802664        3.50162792068990     
   5.71961313714846        2.10539853642797        1.69206174105107     
   1.99080304457213        1.93453777827888        5.49885678025494     
   1.72556705756522        1.94446702768636        1.51662888798256     
   5.75190771328496        1.74592570506385        5.59814500063334     
   7.73590468894244        1.98085221293963        7.69818285611467     
   3.80177904007996        2.18421837656933        3.35030369649678     
   3.83342320267386        1.66511078474378        7.55330038665967     
   7.75121739160007        1.51886120296000        3.87513439476090     
   1.68973797747794        5.99912047755254        1.31913674513239     
   5.80189279986871        5.99198044527575        5.43892086845318     
   5.88092404050093        5.44260893448904        1.50035521068874     
   2.08443823297964        5.58300930263979        5.28641499253340     
   3.93319448773735        6.07380923862788        7.31806895349055     
   7.74326143811242        5.86205328343168        3.43112176888402     
  4.364150725075072E-002   5.38590258213384        7.09087768284666     
   3.89402241316814        5.43325941236802        3.26358212009621     
   2.12241670174803        3.73996613911299        7.39855916290803     
   5.99833066183484        3.74718214636893        3.70145568142649     
   1.75077411463417        7.69891420799302        7.17918102324423     
   5.50915545278879        7.66394724652461        3.39417129492922     
   6.11524195907959        7.66260844507929        7.75007725327458     
   2.13947151572170        7.70527910852622        3.56236141081221     
   1.82703760637758        3.83207993888322        3.05895635745555     
   5.56494079978681        3.81158636457749        7.26382387747748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.419536740192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.409178203148237       0.476141887788745       0.274226664310843     
 -0.396336654279092      -0.242350064190076       6.421271929697141E-002
  0.751218780339344      -0.766295537551098       0.852683491206517     
 -6.627162148705622E-002 -0.248823125741626       0.594520541260452     
  2.316846550617421E-002  0.313905168806760       3.309544445628024E-002
 -0.213894619877126      -0.177452035332741      -0.301171413261672     
  0.612811096386390       0.236173018154836      -0.272219658244446     
  0.785747680571437       7.106575217544235E-003  8.352303252320981E-002
 -0.371878885769448       0.134977961640944      -0.593727617047123     
  0.121779570970137       0.103179434054801       0.277763078872008     
   1.18002657331292       0.944151969562300      -0.958410485721073     
   1.39178011709793       0.240184811276723        1.17708386629338     
 -0.490893497444489       -1.42721986274843       0.129995133640554     
 -0.377996198437667      -0.365623259797407       0.621870479094985     
 -8.631698982860891E-002   1.51245235343670       -1.07040440211788     
  0.605439629378594      -0.667455334994960      -0.917701508826905     
  0.646484594830549      -0.527235033568961      -0.933218632682173     
 -8.791229165335242E-002 -6.914775319227431E-002 -0.917020162082263     
  7.733525205444196E-002  -1.18179262578323       0.535489626837329     
 -0.166083192281072      -0.482667263775001      -4.529277652641513E-002
 -0.401706927700383       6.579261150353433E-002 -0.481377430132699     
 -0.114651593162827      -0.632549438078408       0.606486379819651     
 -2.774213102176284E-002 -0.638878361032207       0.206029332797248     
 -0.673096685494140       9.577025776492017E-002 -0.315257948717525     
  0.656334593085112      -6.992434684116851E-002  0.781448081228203     
  0.120329119066229      -6.038385991618078E-002  0.213155088163431     
 -0.221891734941534       0.404369157563265       0.284983053404253     
 -0.164901847729975       5.568778706866535E-002 -0.184351434511845     
 -0.301866488942443      -0.248882101438121       0.422469711726322     
  0.243309686164841       0.523691248130436       0.643247485780886     
 -0.618480984062496       0.236911221558313      -4.842885573087847E-003
 -0.637925229373668       0.431004469145097       9.479442757503483E-002
  0.286389378773705       3.625450304191882E-002  0.326950388573895     
  0.198435425007072       0.361183492050870       0.278643938530698     
 -0.356190443693624      -0.376175477017099      -6.095977484903648E-002
 -0.281470812973905       0.732218284531559      -0.773633764379135     
 -0.467323256459628        1.26314110112267      -0.600793843862393     
  0.109399258590706       0.584312254684982      -0.436115522104245     
 -0.851631361544584      -0.180475726404539       0.592369029945879     
 -1.804003925709648E-002 -0.406200518450042      -0.233563502768348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.99127762745554       -7.69713816906570       -8.19075420880517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.01463763536322        19.6272216403226       -10.2618914140133     
**************************************************
     Configuration num.    238
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658314136649703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79516225505412      -3.224501986689578E-002  0.240543629966091     
  1.445962189136586E-012   7.85103809542321      -0.175386416348709     
 -4.361872564709200E-012  4.241289318840929E-012   7.85161717574909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79471279280153        3.81406879590756        1.60233417616619     
   3.92346466237645        3.85003394128805        5.40011311142224     
   7.68529852705081       5.372713981414914E-002   1.73771941602867     
   3.83246376679306        7.80482440190160        5.33355413075493     
   3.80040087460732        7.58752867933491        1.39242045094896     
  5.753910453134493E-002   7.70748443768290        5.31214701053630     
   3.77171535474842        3.72352895582014        1.44530649419356     
   7.56355070551852        3.62195180844497        5.52999000695243     
   5.78562482006696        1.81636889689484        7.60591992121865     
   1.88334759946284        1.84999005811875        3.46750710612343     
   1.86715270167718        1.78793376293695        7.46122344217502     
   5.69321782830800        1.78282382008321        3.55939138463577     
   5.89932173769628        5.77602156139482        7.42629236064693     
   1.92998770150570        5.76790286576294        3.29829036756704     
   1.94362704317879        5.65801197596924        7.28032809578115     
   5.79974218619330        5.76166219306557        3.50352078894333     
   5.70481629247752        2.12062236049100        1.67787134105802     
   1.97305359925029        1.89074961721916        5.47583697806665     
   1.71744353536817        1.98883525048819        1.52130166045046     
   5.75539636841763        1.71968902045011        5.60185692916971     
   7.73302402023022        1.99064793842366        7.69345479320746     
   3.80477954639213        2.17812698517355        3.35506914922858     
   3.80756737855918        1.63587887321830        7.54291173008669     
   7.75809005400733        1.50558589281366        3.85453726256206     
   1.72205559896142        6.02493244656700        1.31058570770036     
   5.75749253298888        5.98224176027453        5.41170558574434     
   5.84655411404796        5.47006280885349        1.46546740642211     
   2.12805618363374        5.61317636799172        5.27888391458308     
   3.92891591048761        6.07347971136683        7.36149877832671     
   7.76449922139938        5.85887280515696        3.44316981333513     
  4.780252783780622E-002   5.38284782215669        7.03412781713177     
   3.89357988040318        5.41776620834879        3.27643261558058     
   2.13082754870311        3.72949194977378        7.40539430958547     
   6.00146213708586        3.74541564982941        3.75306850501647     
   1.72007584221721        7.69515751139615        7.19341083351994     
   5.55344358962545        7.69781232129539        3.40900268135369     
   6.14139086047259        7.69214416812266        7.75694429652847     
   2.12181075634952        7.70198698264813        3.55481828014043     
   1.82829540645693        3.81209757279580        3.02065965937509     
   5.58138175111754        3.82364731125120        7.24797787923584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.365591826689     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.494665324984875       0.420220356965676       0.144856134122910     
 -0.275379138000869      -0.209258967210272      -2.297955246601659E-002
  0.940812661520755      -0.682315234499738       0.950879631099538     
 -1.121034977541353E-002 -0.315334642163850       0.536272365858975     
  8.534779847641140E-002  0.368337558835366       0.155961208135263     
 -0.257898310280012      -0.118013105013988      -0.297503234097034     
  0.541342849849462       0.299495547801158      -0.185468571064679     
  0.811183713382481      -8.362300438471516E-002  0.197904586405778     
 -0.338120758261647       0.198542467578467      -0.723943639130228     
  0.316041846477404       3.062081440361189E-003  0.299713818058702     
  0.606416517783804       0.802436327551769       -1.06639241817977     
   1.23711698628304       0.767571552889022        1.28733393467841     
 -0.541850404072013      -0.795726883964548      -0.585646268726509     
 -0.189159563640618      -0.775405654543582       0.580098080736199     
  0.193129454871470        1.28730755369871       -1.02316265106582     
  0.329893856324273      -0.863073033474034       -1.14609340773220     
  0.636230218618714      -0.459466694480563      -0.606107220484323     
 -5.400360000428769E-002  6.210170413914953E-002 -0.447570987252237     
  9.462840548067615E-002  -1.45115754286640       0.104873929293682     
 -0.128519884012306      -0.423054954841171      -0.121285476531240     
 -0.404737704771799       9.535673107163253E-002 -0.435403367344239     
 -7.189267902249930E-002 -0.659862761763365       0.565846654096096     
  0.569433116292758      -0.517551028234110       0.240405297775326     
 -0.801170657827643       0.164599679184673      -0.296671128144176     
  0.403271309888922      -0.214894143994458       0.840352874116226     
  0.200698842138658       1.522468490990588E-002  0.761768237997655     
  8.239950097797237E-002  0.301252164343807       0.943233498562321     
 -0.261860255178430      -5.897940952772091E-002 -6.740100626756484E-002
 -0.228724498902914      -0.242937145146713       0.192740819555048     
 -0.120266666112032       0.451483432479854       0.553094891538360     
 -0.684676870932128       0.309803290907148       0.228147129842555     
 -0.353082746567429       0.561908012546994      -1.395821720853512E-004
  0.276587971833829       0.375940819297099       0.152131573999315     
  7.438226337975300E-002  0.485574206980995      -0.122646395905247     
 -0.307002246465646      -0.261140682045024      -8.361814015555606E-002
 -0.435855384344657       2.117292708978296E-002 -0.873747121775514     
 -0.732824392902881       0.600298299227951      -0.831924935210047     
  0.246030504062720       0.664583203149042      -0.476143348991263     
 -0.799949044184411       0.477663811546119       0.919629735022814     
 -0.152257921847256      -0.602127966391692      -0.244957360792970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.66975304862788       -9.31261392532451       -3.05953830749557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.05647001780771        20.2628024073460       -8.67708240729999     
**************************************************
     Configuration num.    239
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658314136649703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79096679491211      -3.425486008559706E-002  0.238263423275996     
  1.446638058939545E-012   7.85217717419789      -0.178578607932808     
 -4.362128815323180E-012  4.239792573268353E-012   7.85360729087566     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.130830205577289E-002   3.86676345999771        1.36732903705785     
   3.91429570721057        3.84146594166595        5.40661493046198     
   7.68637153874416       4.475008400341978E-002   1.73077317571398     
   3.81751861078977        7.81169314618932        5.33427452413368     
   3.79918526145819        7.58223296740321        1.38137414968713     
  5.333454290097266E-002   7.70620175225209        5.31475742135163     
   3.77745343915223        3.72686869464201        1.43742914470392     
   7.57218176454471        3.61247240760163        5.51905412154895     
   5.78179127659748        1.82330615797343        7.60621937995012     
   1.88135946933335        1.85128712619472        3.45596938526350     
   1.87881918559257        1.79218256074299        7.46349793449115     
   5.70902895408515        1.77761108890784        3.54948091504081     
   5.89570813250024        5.76908232849634        7.43808483441339     
   1.93565748495179        5.77929070901793        3.29346762403978     
   1.93520861919523        5.67015119676631        7.26934725488776     
   5.81064586365333        5.77535218887403        3.50374376723725     
   5.70049450244930        2.12982156957218        1.65477433371263     
   1.95356942844859        1.85150984106416        5.44707325621783     
   1.71243893745386        2.01655166334910        1.52717326421903     
   5.75413011935772        1.68981710951827        5.60489380287476     
   7.72946143246988        2.00143821669052        7.68567967613608     
   3.80647819822804        2.16274920111992        3.36734098999805     
   3.78990408832323        1.60065837442602        7.53812865532991     
   7.75189436375637        1.49666345265921        3.82909847445930     
   1.75948178159780        6.04680515666383        1.31530087820554     
   5.71342813803234        5.97252362939149        5.39549229660856     
   5.80976650707734        5.49957015920412        1.44254401659498     
   2.16485188258265        5.64258084787101        5.27005692344612     
   3.91970840565125        6.07110310662224        7.40631178600988     
   7.78425552796518        5.86691186898114        3.46518771054004     
  4.156378977676412E-002   5.38282801049448        6.98303790138802     
   3.88422123972365        5.40947076564610        3.29013182462391     
   2.14637005971908        3.72505610403125        7.41612186080872     
   6.00490642469037        3.75183526687877        3.80365663815064     
   1.68322570228291        7.68486277701526        7.20941680308177     
   5.59229334947525        7.72789459831688        3.41206148629930     
   6.15801223191568        7.72495383078565        7.75107843792747     
   2.10896307670248        7.70520508613624        3.54009324066336     
   1.81839871970784        3.79272481785703        2.99522220884106     
   5.59527904052401        3.82971302888403        7.22908653431804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.241353638492     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.552201111869944       0.303812897993284      -8.658608507532894E-004
 -0.173010572966056      -0.145930308420708      -0.112696107881145     
   1.05503867039347      -0.596597303636379       0.954922616984404     
  6.105233423224302E-002 -0.379588027438215       0.438047968793710     
  0.138642007438502       0.467090159749394       0.298490747497282     
 -0.304703663038049      -4.415206131952433E-002 -0.302433043250403     
  0.454944201661704       0.330228125611097      -3.901364873713624E-002
  0.869837414811729      -0.175945294680906       0.322887472428654     
 -0.249764393681599       0.232112759838960      -0.963748644989341     
  0.317548306121720      -0.151680468703996       0.305332408383735     
 -1.180217927124327E-002  0.579019620742355       -1.12871306090400     
   1.04217906482766        1.29947066219502        1.21567210602834     
 -0.616235455024704      -0.250146794384839       -1.33287087236080     
 -3.156262935810834E-002  -1.02582063755237       0.571182410871315     
  0.345256497984939        1.05191279445088      -0.854155143541709     
  5.013604994519174E-002  -1.00505517943432       -1.20827055668525     
  0.595502614776477      -0.368797261764273       1.043943547391859E-002
 -6.255693255924588E-003  0.205468498353564       0.134848017617312     
  0.116110129236664       -1.62081468719431      -0.397953392099736     
 -8.680738152661192E-002 -0.342959919488914      -0.210756546576657     
 -0.367414662902013       0.159703325879491      -0.379896619812340     
 -4.469638266921355E-003 -0.583385190029003       0.459502553159238     
   1.03651600190335      -0.389041882482806       0.253447695472143     
 -0.691658026571228       0.237581505170664      -0.252124951956004     
  0.135532688161379      -0.379509275131351       0.681282012022000     
  0.255432768051369       0.117104578869067        1.10065324837746     
  0.363303021790918       0.173260794935249        1.53748292931184     
 -0.375011938972440      -0.162996247245751       0.136074102664610     
 -0.165231226622013      -0.272393502915036      -8.257873974564270E-002
 -0.473706334557430       0.369627219825823       0.475092367865468     
 -0.550831977880817       0.386681539367679       0.461658103388412     
  4.876718462357860E-003  0.627334678315786      -0.121552655648467     
  0.224138862868905       0.592880075271691      -2.986464894764026E-002
 -0.109881067261481       0.466133473025770      -0.541054549256650     
 -0.232337667607003      -2.428799309351776E-002 -0.134433430296679     
 -0.569504482953897      -0.648596799120648      -0.901978608278165     
 -0.897882377911884      -2.401319460959371E-002 -0.905927005216884     
  0.352739666599732       0.643537450941396      -0.475886087837756     
 -0.684488192536948        1.05009451765494        1.19615238306472     
 -0.267503126170348      -0.708401596387370      -0.173715624411419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.69992438650767       -8.01618518472423        1.89495809757094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.95520077112472        20.9113790795469       -6.94396118931304     
**************************************************
     Configuration num.    240
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658314136649703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78728807200140      -3.620425873994259E-002  0.234643260023962     
  1.444581200950241E-012   7.85337254857460      -0.181384455151424     
 -4.362993783917721E-012  4.239134080319711E-012   7.85516349147773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.171251164318746E-002   3.88824006861087        1.37322818894009     
   3.90367995528406        3.83365975153658        5.41211344038302     
   7.69021867361830       3.556684007209766E-002   1.72452360242614     
   3.80388591415768        7.81651506789826        5.33438031031818     
   3.79850209779442        7.57894263410389        1.37079758363489     
  4.929256094598958E-002   7.70382642151949        5.31598691619878     
   3.78306503986255        3.73301966089786        1.42982637650024     
   7.58376047765217        3.60415953727819        5.50889212049427     
   5.77660686873571        1.83055830428450        7.60344777903102     
   1.88123723539633        1.85255665154467        3.44627507526285     
   1.89004425980752        1.79741655822521        7.46280867010249     
   5.72793797361011        1.77549669423360        3.54146856701041     
   5.89190008447940        5.76198983454841        7.44620408291148     
   1.94108597155494        5.78882165701470        3.28880948945471     
   1.92885798867384        5.68413792554181        7.25568242764510     
   5.82117633012935        5.78908500494927        3.50049539427358     
   5.70787747046404        2.13638300027000        1.62917685675531     
   1.93370715409770        1.81812022253943        5.42343135460597     
   1.70911203364908        2.02155758321162        1.52555470361744     
   5.75010554110700        1.65327190654278        5.60584615465634     
   7.72468150196551        2.01638608827244        7.66906943019728     
   3.81110708732679        2.13798642720001        3.38464884558853     
   3.78944485876198        1.55921228284046        7.53696363027649     
   7.73378895551546        1.49274121058277        3.79855235784862     
   1.79686086383732        6.06280521601233        1.32855502680213     
   5.67074884425003        5.96357480317725        5.39548158562488     
   5.77874954263977        5.52983826483969        1.44007574281475     
   2.19486749876052        5.66996770540901        5.26125097364519     
   3.90606287535906        6.06439480872254        7.44847296502190     
  9.404437826059016E-003   5.91870309583838        3.26029503912240     
  2.353760793047528E-002   5.38723799437735        6.93400142240923     
   3.87745407942303        5.40954453142570        3.30360332518284     
   2.16625873382093        3.73136971788464        7.42485553742186     
   6.00762871107516        3.76667034960432        3.84419703927343     
   1.64339292152364        7.66960914873098        7.22368292228672     
   5.62574592231884        7.74475327889750        3.39975354381330     
   6.16338080705411        7.75323112330733        7.73053105529751     
   2.10086139433277        7.71228648975644        3.51868227745839     
   1.80025320721653        3.78720143716803        2.98600888768906     
   5.60847861609295        3.82830703685573        7.20700959437262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.193425282770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.593035563140419       0.161385973940979      -0.133999941939278     
 -6.076245325343654E-002 -6.919769270969087E-002 -0.224191003427209     
   1.03506283949935      -0.531039405718120       0.873824733505871     
  0.157023106876539      -0.438690571961536       0.308475019825901     
  0.196392544609347       0.595726237165675       0.468797524359326     
 -0.371416401487475       2.481397004825046E-002 -0.323109621431372     
  0.385799956856037       0.330835658671375       0.151592432411836     
  0.917255046862224      -0.258882812120128       0.399332034821283     
 -8.298384432708619E-002  0.176915813894888       -1.29787464701848     
  0.235978650138573      -0.263222533311266       0.269667550368437     
 -0.455494307119484       0.343198282613758       -1.18040584085114     
  0.758687942820178        1.63691228538004        1.09866334335015     
 -0.765835144850424       0.122865528827080       -1.79881531876416     
  4.510712272573500E-002  -1.06935296019868       0.626340066162045     
  0.338648615048128       0.843124948633496      -0.602098239727586     
 -0.183391499133904       -1.12512657664476      -0.968193271427365     
  0.528104339004805      -0.237804245635120       0.682768833933854     
  3.392089405199054E-002  0.342432550311517       0.575995033588390     
  0.150136362361545       -1.60209501827803      -0.628850446605455     
 -4.234902405123753E-002 -0.211941326424353      -0.300188282398271     
 -0.260703627579323       0.238669403137979      -0.322346726206088     
 -2.587358715766928E-002 -0.420722159631041       0.314806689949710     
   1.12848999201578      -0.238167007139504       0.253191622720742     
 -0.328945131397273       0.304869389404604      -0.184139963213234     
 -0.136850333481936      -0.527056338681424       0.390247408225415     
  0.276639540190414       0.230014448596344        1.08914400726812     
  0.599374308263645       4.294126803022531E-002   1.72871881996601     
 -0.480534930905416      -0.247768504914807       0.333148951655162     
 -9.980586596071633E-002 -0.358188299619791      -0.334507949076988     
 -0.622331868324455       0.287960265440302       0.384865074696821     
 -0.184631791045040       0.472046482393919       0.677798477568747     
  0.217990504921541       0.612744179544237      -0.241706442334044     
  0.150160550552320       0.585511688902594      -0.176416560991418     
 -0.286095725105047       0.305284873964494      -0.894871085858753     
 -0.120325465798763       0.297968813583789      -0.188956386125338     
 -0.683352347233925       -1.00244092847710      -0.886393587490624     
 -0.911724242656947      -0.515453709358095      -0.800620408471004     
  0.413169724001734       0.585834102152787      -0.447626205175172     
 -0.502920767420065        1.24562248860698        1.33124577316781     
 -0.364912707168159      -0.682126609818351      -1.499278779810013E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.25574463651864       -8.52375249963092        5.46183818698080     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.87680384506091        22.0241198918297       -5.70343082336244     
**************************************************
     Configuration num.    241
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658314136649703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78458087780691      -3.647114942801532E-002  0.230044266767509     
  1.442452466882999E-012   7.85307425652098      -0.183044508962805     
 -4.362839556992096E-012  4.236575909928753E-012   7.85717801403399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.945975208682203E-002   3.90894653922562        1.37909345129170     
   3.89285409379235        3.82567087999503        5.41806419018706     
   7.69780654568411       2.652484689200158E-002   1.71972723125200     
   3.79082323346493        7.82030156612168        5.33595186533443     
   3.79875878131247        7.57676940003449        1.36313757959056     
  4.432411070329253E-002   7.69997907092662        5.31783771437452     
   3.79037187370818        3.74157671812586        1.42257920795646     
   7.59900088018679        3.59536139913780        5.49981717687214     
   5.77278663589373        1.83880766517090        7.59830996905943     
   1.88139245417230        1.85389531822982        3.43795371228268     
   1.90046433564300        1.80394322049866        7.46004422018683     
   5.74805740538880        1.77770238133871        3.53571939698550     
   5.88735267358677        5.75444619163669        7.45122537391875     
   1.94632378308597        5.79573263630934        3.28651518455806     
   1.92528429160107        5.69874376725980        7.24268339488141     
   5.83155420885632        5.79882870131833        3.49580842881196     
   5.72665048516586        2.14285845209809        1.61251064044962     
   1.91755266262103        1.79169514150397        5.40870965472689     
   1.70782267378627        2.00767785069298        1.51801228073967     
   5.74678172185491        1.61525347969209        5.60569458749068     
   7.72181990011009        2.03702626625269        7.64641019062394     
   3.81807532639753        2.11117282211653        3.40926455595061     
   3.80527883738864        1.51306660828592        7.53918217713095     
   7.71131434231068        1.49420896576707        3.76552690178957     
   1.83213230108239        6.07219153923862        1.34704967593872     
   5.63464083796915        5.96207848296695        5.41035783431028     
   5.75590905298812        5.55970793904858        1.46480149557023     
   2.21723859988754        5.69514985865949        5.26092475474949     
   3.89340807307598        6.05188989436159        7.48380482240641     
  1.484108395714037E-002   5.93602524043147        3.29818981909021     
  2.051970755132127E-003   5.39882253519268        6.88983697955458     
   3.87444364003394        5.42007036134678        3.31554040379894     
   2.18703057837147        3.74767685506947        7.42965336400065     
   6.00968224203393        3.79053853454272        3.87232611120448     
   1.60175993101273        7.65645040848662        7.23666033648323     
   5.65317319250367        7.74438072874812        3.37594394775038     
   6.15703354719529        7.77390900224231        7.69760885729511     
   2.09630082924296        7.72381667754917        3.49073803645403     
   1.77527485158413        3.79220894122240        2.99351065914109     
   5.62025225894386        3.81845689637065        7.18594025756035     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.308022774989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.600457441551008       2.049572028434591E-002 -0.248940368468005     
  3.680086805651556E-002  2.280865358339246E-002 -0.339303174120537     
  0.870815028929093      -0.481828774493935       0.698118527103464     
  0.263131304921599      -0.503055732715424       0.155751287238441     
  0.265726312999199       0.712824911455932       0.633047991254552     
 -0.448870958294159       7.812991220550240E-002 -0.345378649769932     
  0.321594187276809       0.316628485448898       0.345918950294165     
  0.937115915534153      -0.288080637878833       0.439283809770110     
  5.845811708160893E-002  7.526877988982537E-002  -1.51739975047446     
  0.167169921369250      -0.303439987472862       0.230074227575633     
 -0.605364822652378       0.127879362214054       -1.23426264103350     
  0.373164082482215        1.64308066055244        1.02564144219876     
 -0.951811685233338       0.289251879905856       -1.83071876023343     
 -2.821623031154900E-002 -0.974331637335093       0.783685034622414     
  0.265383839915261       0.651372742696517      -0.277591503212909     
 -0.356736989565309       -1.14798721151943      -0.408024390506686     
  0.453272852219097      -0.131790054656617        1.05374559886764     
  4.742109021888375E-002  0.462670885163272       0.816462044644802     
  0.196280570803522       -1.39750796521183      -0.604807262553074     
  9.494601105318207E-003 -4.366206357779497E-002 -0.365526944250768     
 -0.100375567219879       0.281092882096994      -0.275315346238624     
 -0.104380503359922      -0.235435722096857       0.168696839658322     
  0.797584788843414      -1.949911176034352E-002  0.251745445279039     
  0.172935071721901       0.362338438384370      -9.220949205309108E-002
 -0.389859588911265      -0.643826313126920      -8.229978495546469E-003
  0.233318929407576       0.309266521210245       0.890828564643984     
  0.754014179528393      -9.277201521595600E-002   1.18421450866142     
 -0.536725407169204      -0.282050474261357       0.419093367387794     
 -4.974545247024446E-002 -0.451803402811040      -0.493610397771244     
 -0.514101336572576       0.215423586474714       0.268176701037402     
  0.206488405897087       0.535274816817515       0.814895983904998     
  0.315617680798644       0.531622744677306      -0.317765931090786     
  7.849530549819979E-002  0.435030880310469      -0.254531889052806     
 -0.411063956811718       2.984230361790701E-002  -1.11152287440894     
  3.219333608157539E-002  0.550697963829713      -0.221395135655646     
 -0.756500846545434      -0.888784387062860      -0.849278280034450     
 -0.715107027105336      -0.977026217817619      -0.489466662968599     
  0.430679131661198       0.434227268328536      -0.383192015614976     
 -0.295739319302564        1.16235406273494        1.32697650057281     
 -0.419036629637125      -0.383359011242184       0.161412387581786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.21787440825760       -9.30229172784939        7.20989336773336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.281475999442812        22.4990687989434       -5.49731024480765     
**************************************************
     Configuration num.    242
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658314136649703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78324466792947      -3.569573464554000E-002  0.226556062748194     
  1.448254994281650E-012   7.85250966299724      -0.182619628736380     
 -4.353940998681096E-012  4.241437241611172E-012   7.85873366552365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.484900586483156E-002   3.92906958216914        1.38571533713092     
   3.88145237082580        3.81830874844865        5.42427608213500     
   7.70993825651014       1.689000787460214E-002   1.71610553862464     
   3.77770457592442        7.82356367365321        5.33939075508700     
   3.80174099632119        7.57651282539955        1.36003235385934     
  3.973753684884342E-002   7.69604710430952        5.31999884386561     
   3.80014620478136        3.75128542389942        1.41621895745539     
   7.61815646282774        3.58637512857508        5.49216911820218     
   5.77032041945180        1.84764922786326        7.59014496749809     
   1.88213588249723        1.85512304543340        3.43080189888855     
   1.90962052471718        1.81224457056712        7.45511364750135     
   5.76900366036011        1.78420136977841        3.53379168957752     
   5.88244275747818        5.74705060817765        7.45456641084061     
   1.95151398333459        5.79947121378194        3.28755712572146     
   1.92292327629382        5.71576201886486        7.23142378136444     
   5.84278014217508        5.80619993610381        3.49238647908584     
   5.75385371193689        2.15181687172694        1.60924831331445     
   1.90263614060619        1.77083694997043        5.40656728742043     
   1.71275373068927        1.97795180997924        1.50702831963821     
   5.74149222610917        1.57829551128069        5.60290415456029     
   7.72145835986872        2.06418170055918        7.62064854091822     
   3.82763189962206        2.07948265324673        3.44169005242767     
   3.83094037419943        1.46707241385242        7.54551131353491     
   7.68861102510462        1.49929311984660        3.72950422087736     
   1.86052295873320        6.07277463209384        1.36877636550158     
   5.60429360452145        5.96584376177597        5.44023850571033     
   5.74329687124944        5.59030372097310        1.50991094455536     
   2.23279077810601        5.71585415620567        5.26871341600404     
   3.88078497469282        6.03258920245996        7.51457430796772     
  1.198973642627751E-002   5.95573555793593        3.33944476354337     
   7.76687838908124        5.38594892458598        7.08138256857840     
   3.87755556381287        5.43761313101630        3.32132718188408     
   2.20784885209837        3.76763040017436        7.42951625685035     
   6.00994481651254        3.81575417000062        3.88276293617575     
   1.56103954859235        7.65402406597381        7.24725036043813     
   5.67142135454644        7.73315326755070        3.34205609982583     
   6.13961459628373        7.78165876381996        7.65627640697819     
   2.09787662375368        7.74304869695667        3.45881319361061     
   1.75084509543688        3.80831059621694        3.02054911139583     
   5.63051817765172        3.80177421432148        7.16962198266653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.483187090358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.581167158487625      -0.108575259245160      -0.339965185335651     
  0.121607118250836       0.112037003969012      -0.442164755619592     
  0.601518554090843      -0.451827382349561       0.480018883218808     
  0.381905858358562      -0.541586927940600       1.091375593187744E-002
  0.326516301660045       0.776830330764780       0.746806391029705     
 -0.535974345699973       0.123416113368481      -0.361316100324341     
  0.276976604228390       0.302368142026409       0.512567966007068     
  0.892754434225609      -0.227844296852901       0.452101631273985     
  0.374764453556399      -0.257370266985880       -1.51819737772136     
  0.117438532771415      -0.236048358280326       0.257993464612696     
 -0.645957365909966      -1.234714677195395E-003  -1.17251257033235     
 -0.145766947366038        1.40476287303503        1.00380273352235     
  -1.07163431585115       0.491396311184408       -1.61141646811397     
 -8.254530473464215E-002 -0.699893131191287        1.06997122182250     
  0.148137349554413       0.455821474318310       3.144870248517855E-002
 -0.633143095107825       -1.12386709426910       0.318698327925877     
  0.363390196499142       3.368128729213551E-002  0.990782275116692     
  4.650236271511293E-002  0.562578449080953       0.839491560879627     
  0.249522031269226       -1.10171063962653      -0.451424144748854     
  7.241797971493379E-002  9.783823651768334E-002 -0.407505883332171     
 -1.147100225358246E-002  0.313033336695329      -0.204191437879130     
 -0.136594345632097      -3.164522395543330E-002  3.169078513014077E-002
  0.298901387133223       0.209359814314620       0.246302642764020     
  0.695917235927788       0.413556466680332       1.750444920739982E-002
 -0.620682528708923      -0.683028340635468      -0.387983782806865     
  0.250204157525030       0.289716577790675       0.416338273892768     
  0.906599642444398      -0.261661347838364       0.290073851806477     
 -0.577201647949941      -0.262523685059848       0.306342797209034     
  6.837877685953908E-002 -0.527963916738412      -0.516256511548774     
 -0.233703330263517       0.160113289724663       0.130894242427624     
  0.479041977379852       0.473049788962519       0.860663903002933     
  0.249419949701312       0.394127764070006      -0.314845780639399     
  1.722040724395128E-002  0.192794307986775      -0.282602584045130     
 -0.408997655325904      -0.287330600343843       -1.10865689059308     
  0.247325255966438       0.693459952921586      -0.230768270551335     
 -0.782467695424962      -0.445158582935167      -0.733150374196577     
 -0.469653780321235       -1.01769600299469      -0.135160116294817     
  0.390044020373705       9.870907507092960E-002 -0.285839350560192     
 -0.130755022236440       0.845408735024148        1.17061645767599     
 -0.509489630397221      -0.183589343286430       0.321851212671127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.91253438983338       -12.8851394280663        4.93063281711903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.682368184516842E-002   22.5740230180103       -6.31626367939201     
**************************************************
     Configuration num.    243
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.619064580574912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91167847359075       1.149913019230720E-002 -4.803287915471944E-002
  1.138393473895672E-012   7.82975284851383      -3.041060693344354E-002
 -3.631102360094343E-012  3.937827696006246E-012   7.76736897058606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.415721069920253        3.88520646127113        1.76822407232780     
   4.18088780809220        3.78425510861846        5.59612939633676     
  0.378979184315242       2.075973003955953E-002   1.54141362404057     
   4.29989134839311        7.79159532118917        5.68265516157993     
   4.31008905536117       3.878601098180776E-002   1.94996924066505     
  0.305368682030790       0.152643878275034        5.50320901551971     
   4.29846757533790        3.89202928994394        1.70738317162433     
  0.293809347164816        4.01339666839522        5.47036889257548     
   6.34204998046541        2.00661068042330        7.47127659284947     
   2.19843595962623        2.01408621198043        3.67086432113874     
   2.37278199872036        2.05580281544559        7.52863862575937     
   6.24073858756748        2.10375471251112        3.61952534447971     
   6.36976869062858        5.93369993421700        7.49566842140607     
   2.35659657687437        6.00567691044394        3.67306251656903     
   2.36923317963577        6.00000043481345        7.57339855614118     
   6.30421159896375        5.97182548114711        3.58511063034785     
   6.12653199768520        1.84956236549212        1.61350364860170     
   1.92114065312623        2.43026436529063        5.65716106408900     
   2.53358644172839        1.90463335140244        1.73288701911199     
   6.56998580390354        2.30822568323294        5.61782876312276     
  0.379784669987987        2.18294857462603       7.136973778581369E-003
   4.24609961146434        2.13982549443467        3.80454758061263     
   4.42902225097572        1.86198528161117        7.23942598490767     
  0.296318876916522        1.73219594975411        3.36217893657839     
   2.18598133361246        6.16809658698624        1.80464152626146     
   6.04555400467695        5.80213496450952        5.57081519641867     
   6.59153859676945        6.01861511942451        1.71259336240933     
   2.73245283699525        5.83093651909229        5.67338803648460     
   4.35779951579328        6.22810309964804       0.107314689543663     
  0.373388921942869        6.03318439992907        4.00361571615132     
  0.398959393497755        5.70555791399746        7.24947351328333     
   4.33564684876050        5.72297282972498        3.41022261430511     
   2.59340064336180        4.04740096136713        7.73267923945129     
   6.70568238178666        3.98467808333653        3.54372793583220     
   2.02225523208149       6.106950898691387E-002   7.42348796095885     
   6.20891678516161       0.137658115105347        3.91516699932215     
   6.58139826038882       0.151086340623093        7.24386155340006     
   2.33012725821953       0.157640540179172        3.79255659981141     
   2.10839228618146        3.98321669081661        3.55494178003164     
   6.31952495834475        3.98645333151675        7.66484634348136     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.359138536351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.159218311674042E-002  0.432897768445578      -0.748020259514777     
  0.376939291141689       0.950760070120078       6.298117059272601E-002
 -0.116886806679590       0.551181940092660       0.384347587110995     
  0.341837566481220      -0.227551663908351      -0.256563416097167     
 -4.632442796486849E-002  0.274463126770739      -0.229764101941627     
  0.234175481732409       1.205966650648649E-002  3.425704816177211E-002
  0.223957002134221       0.132150642311811       2.078844274214778E-002
 -8.775010312568797E-002   1.15489877787398       0.782000048008591     
  0.455664751372067        1.47021380546867       0.397113696168954     
   1.03514357925124        1.55852295246495       0.207666626857596     
 -0.836594937307298      -0.161823212351708       0.250307814827146     
  0.855555477269967       -1.13881904174989       0.123245248025432     
 -0.433509672240264       0.144117559162619       6.127849606872324E-002
 -0.517475434750721      -0.821794376469484        1.27297676457184     
  3.075988048781494E-002 -0.871593535546330       7.108290519552332E-002
  0.488373773279933      -0.376742636154856        1.53761123392960     
 -0.589863729441411      -7.993574265697376E-002   1.44263813825253     
   1.38376988734704       -1.63479876234262      -0.854033696680925     
  0.393497796788814      -0.228127723076956      -0.225323916684360     
 -0.532818322869170      -0.307078462960906       -1.83778547781918     
  0.663068460998334      -0.106453707906246       0.371958704214244     
  3.860596179913029E-002  0.152169192718674       0.162890872662150     
  -1.61567919645366       5.935438740293896E-002  0.168223806831506     
 -0.215368749495039       0.410563522251745       8.023346539273410E-002
 -0.393429483133079      -0.109871037722200       -1.55812254987835     
 -0.284895129178857      -7.356395053743252E-002 -2.439161015336520E-002
  4.899561914887584E-004  0.427432645591251       -1.01943454122090     
 -0.211285535625553       6.505589963023517E-002 -0.632116653128691     
  0.135713259082348       6.051840504941045E-002 -0.193866475310053     
  0.282937039701655       0.448616224205173      -0.239404395311473     
  0.436806552819738       0.356640385659351       0.285564449955531     
 -5.029159756922953E-002  0.165217917369917      -5.891376234929842E-002
  0.180741361379510      -0.519569715976535       0.150052183604381     
  -1.15461834874671       0.423120772863812      -0.596299779383413     
  0.485236175852856       0.909517197754768      -0.424076351933914     
 -0.911907011850470      -0.531992080750193      -0.331635251152169     
 -0.299719720966960       -1.94758257227752       0.401418947858411     
  0.766656231017689       -1.88060301540161       0.782706818396541     
  0.423496781575684       0.658796441571311      -0.210755384124047     
 -0.885582692438300       0.199438059829407       0.390086745475926     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1524063067178        1.52370026230741        6.31508317859172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.71689890883568        1.89854218802458        4.94055637465065     
**************************************************
     Configuration num.    244
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.619064580574912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91147121945156       2.248789719552046E-002 -5.095943289623238E-002
  1.140795622672159E-012   7.83315263026144      -3.277245764003841E-002
 -3.631759348485325E-012  3.949643855692421E-012   7.76695011695383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.417319716039621        3.88444011361328        1.78408790336255     
   4.18303079678618        3.81300730908314        5.60281941669708     
  0.370564831309164       1.708205314127825E-002   1.55167151418588     
   4.30082081496516        7.80151321682823        5.67186656175619     
   4.31796119899044       4.870219168909672E-002   1.95145054276711     
  0.309718644370732       0.153530179393820        5.49246305211949     
   4.29450357491915        3.90100285840500        1.71640420913941     
  0.294533855886534        4.01256369332084        5.46672333037964     
   6.34756764418652        2.01061242106360        7.46767230295814     
   2.20124219425602        2.01497867242269        3.66698724234466     
   2.38598095308653        2.07106107977820        7.53056880077723     
   6.22777170112383        2.10433943640640        3.62106965939226     
   6.35783558124066        5.94070584926046        7.50556808664965     
   2.36516542317315        5.99739383825076        3.68476362471201     
   2.36894841031991        6.01810660508893        7.58000314476893     
   6.28737019963206        5.97651569165527        3.57919421782377     
   6.17217699223975        1.85172883510379        1.60156025316642     
   1.91574748473244        2.42930143932127        5.67240378235451     
   2.51843429005515        1.91490828502170        1.68365789139580     
   6.56776220323438        2.32588524609260        5.61312867195593     
  0.391596797624703        2.16134007725760       4.969928578735453E-002
   4.25295066096397        2.15706248453427        3.77173314081555     
   4.43661319385393        1.87659917526640        7.23336684916046     
  0.296762053145374        1.76155432492825        3.36777757070253     
   2.19575708425124        6.17656409020702        1.82445081977049     
   6.06321591604932        5.81766431051731        5.53009652082941     
   6.58853770264701        5.98041591347448        1.68013149717992     
   2.69914278954832        5.85279905642590        5.64155475778554     
   4.36613704522999        6.23157722809684       0.136010918840442     
  0.404536495841834        6.03840050381421        3.98661981615189     
  0.384385259943510        5.67891702239755        7.26037210521696     
   4.33388426192402        5.75317287591341        3.37635463140011     
   2.57908763604171        4.05100386072795        7.70082945961020     
   6.70774806486097        4.03476710106124        3.51316586570255     
   2.03277015573192       7.633148650756783E-002   7.40568444864510     
   6.20911277905306       0.104625061110588        3.89832798661813     
   6.57320158638441       0.120631210953762        7.22898630912938     
   2.37053334436785       0.171789481948322        3.78927958837017     
   2.09624414779011        3.98002558506400        3.55250047022518     
   6.36311304113966        3.99795314647970        7.64050356661276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.234335178342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.108542809045599       0.462715327246996      -0.950088189027415     
  0.361692032669247       0.809830068446716       9.958189696050342E-003
 -8.787654046696422E-002  0.519313433933461       0.321938153742876     
  0.337074784544484      -0.228670210055437      -0.155656063563209     
 -0.112995482408987       0.313819983509094      -0.256439442257133     
  0.217054216648943      -5.099699153513863E-002  0.118660026093155     
  0.226159810792537       0.163503787107313      -0.122628348783438     
 -0.165434466016907        1.26680306612122       0.734543587525816     
  0.696907207243723        1.17450380617208       0.232482232565213     
   1.00926607922348        1.82404260749427       6.358170414798769E-002
  -1.08474965998949      -0.302921278717056      -0.150231574138615     
   1.41116994772647      -0.736663042560903       4.964478419086846E-002
 -0.273915301219484       2.948838174443454E-002 -0.533894933616314     
 -0.646741973200791      -0.551790812665583       0.937365456830430     
 -1.517952687605413E-002  -1.01328583805069      -9.087936412217393E-002
  0.955579030466717      -0.437841163877189        1.07474439735342     
 -0.786468229484889      -0.113302960188518        1.63047107796332     
   1.39272209274386       -1.67389689174946       -1.26717961049608     
  0.553537828084912      -0.288692092406427       0.890893568906142     
 -0.591860663406247      -0.455627035281819       -1.85589361042419     
  0.579524042636562      -0.155550463022391       0.164388007673125     
 -0.195122729543473       0.231506463721445       0.240535345168344     
  -1.67500370214441       6.442827275915101E-002  0.135640590131201     
 -0.165259700822053       0.226284198115819       0.142335267421765     
 -0.435641076501033      -8.541028580888822E-002  -1.88712797500407     
 -0.426895802826214      -0.148454312688763       0.562775081672909     
  6.277724380821961E-002  0.694627577334491      -0.442912444943558     
 -1.189456726968905E-002  1.695947251865198E-002  1.661425415023896E-002
  5.931544685209178E-002 -3.250214916621039E-002 -0.429612294369229     
 -0.138400241326699       0.496020201988958      -0.241452540653954     
  0.551587397337671       0.572929664516978       0.345507236420827     
  3.587895162954139E-002  3.747431378602319E-002  1.060657457121312E-002
  0.379324630007990      -0.369892834264816       0.278959824132872     
  -1.34698459024143      -0.486213564381955      -0.319968763978117     
  0.468431013158249       0.814508127746364      -0.324768167823008     
 -0.899853275250860       0.194431927368821      -0.361665479558659     
 -0.321536082154950       -1.16002644031516       0.450652980292667     
  0.723000453005851       -2.12843341631314       0.792708005531353     
  0.544156502609995       0.662011606309535      -0.160586788149915     
  -1.08111324140920      -0.147559721949207       0.351378558587335     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5279732454565        1.51937252478247        4.10248611866592     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.44732446583895       0.176441492122927        7.13031607115196     
**************************************************
     Configuration num.    245
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.619064580574912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82760488332477      -6.287727142527330E-002 -4.581528235446710E-002
  1.497869358930887E-012   7.96618336481801       4.149478906649898E-002
 -3.530702000393375E-012  4.129750005278600E-012   7.77315934324618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.816410034817529E-002   4.08899525042168        2.10333674897510     
   4.03751935784386        3.80644939690424        6.32282420251922     
  0.228377193891250       7.694707037665680E-002   2.06459578938542     
   3.98206472073216        7.81925089735027        6.22674442035821     
   4.06004027513478        7.70921383913679        2.22991563459470     
  0.120665341138161       0.173158287803351        5.97731564063950     
   4.05308316176478        3.81031017394227        2.30281693318243     
  0.116403706732773        3.93955210633745        5.88105192786038     
   6.04512455289718        1.94637869067638       0.333171155640605     
   2.07167456205726        1.90914317983114        4.18394099284854     
   2.07687486625308        1.86774115465108       0.396316954880771     
   5.98806607890342        1.82088941672751        4.12066298386860     
   6.10781690801780        5.89647727855081       0.188366030432212     
   2.09838234642815        5.88095205976992        4.16038992907921     
   2.12013493069240        5.83573346870622       0.291457282262706     
   6.00065206154731        5.90963273632656        4.08693580675236     
   5.66870225020433        1.76391944574433        2.18097147436800     
   1.83418230028715        2.17132122618379        6.22343787727184     
   2.22768508970230        1.54318943769179        2.27485018313680     
   6.15490514637895        2.11251745274117        6.10033449412855     
  0.162510983671310        2.19500570526952       0.586885223382567     
   4.02719728596817        2.00580236808978        4.29587799456581     
   4.04753081538445        1.69742804613065        7.74042298558267     
  0.114974850201669        1.81759684653139        3.86771469233410     
   1.78716749869471        6.17506163658675        2.19803079667308     
   5.62863548481917        5.77748030335463        6.05923555025730     
   6.38281630729200        6.06767584494437        2.10011982433079     
   2.17434940661325        5.33662556439261        6.06878688797831     
   4.14015355457652        6.37252330700435       0.315072855918724     
  0.136667476941527        5.99937689099036        4.43492456822986     
  0.192630541400208        5.47176547129467        7.73236363787072     
   4.00126496917549        5.72378065220824        3.94446077711930     
   2.35119729842509        3.81977618006037       0.663529435134658     
   6.30062181207462        3.86359444835377        3.88931725460119     
   1.79225044299548        7.78712260626674       0.103322947509988     
   5.86142162667011        7.85059902902532        4.14031780518209     
   6.31576897310204        7.88158511259989       6.390583154737942E-002
   2.22713546966236        7.82246291145317        4.38714112460999     
   1.87934367799535        3.89153331149655        3.84998577978880     
   5.70955984131308        3.88843549352930       0.371395505145564     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.614905891951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405349241477828      -8.231123378467907E-002  0.407214657783119     
 -3.875915959521090E-003 -0.321998004356572      -0.651518683321852     
 -0.679335273159284      -0.423015829741061       0.375324914958770     
  0.300127754552745       0.271953239222903      -0.733178236100290     
 -8.357051697127782E-002  0.758081926571829       0.465866369486918     
  4.879962048097797E-002 -0.575639910179505       0.118017925967222     
  0.314217392415294      -0.249100296698319       0.534548485196934     
 -4.270534944243769E-002 -0.133250301237325       2.041062837514999E-002
 -0.378857144066054      -0.620869370961004       -1.71124915732556     
  0.360769778190610       0.166587673856633      -2.640032598911420E-002
  0.302288737898671       0.559095137954122       -1.37090979081327     
 -0.240935276535901        1.39270325620538      -5.833841170628695E-002
 -0.603127178125871      -0.100734998322423      -0.342249819188578     
 -0.991159037297611      -0.963123607224681       0.145441695685132     
 -0.550782654319474      -0.273436932323315      -0.952296414465683     
  0.322123265031686      -0.899767304307388       0.371197282506582     
 -7.601845206533264E-002 -0.200123719890865       0.362003887127845     
  6.411706419339791E-002 -0.313355904725635       -1.08308621864015     
  0.798248850950330      -0.157855486326948       0.168210458158768     
  0.357623126357712      -0.425482416686864      -0.358549898156382     
 -0.404325751059529      -0.286283076142692      -3.868948999145615E-002
 -1.580036809507544E-002  0.318165239047352       0.520124163827177     
 -0.182302978855757      -0.142983352523163       0.574346426592168     
 -0.137116344696486      -0.347756165125845       0.544170429799629     
  0.646755667508628      -0.232223911282784       0.384525542733861     
  0.522898975874280      -0.115495263622254      -0.660232368173935     
 -0.409666541413371      -0.151842972117449       0.655531805604340     
  0.781866955194646        1.06711406886954       0.421236377340116     
 -0.760429299194701       -1.36881471491588       0.677656339541523     
 -0.232115841806145       0.616042623051218       9.735668377509700E-002
 -0.309969694116773       0.467617007116548       0.603066329766817     
  0.748735118561547       5.379993590234520E-003 -0.537480092480438     
  0.219722954558619       0.560862726402002      -0.250611099976476     
 -0.812684339902877       0.213844443945784       0.238087841243069     
  0.205319677164618       0.688654965388071      -0.512855378387001     
 -0.149292887776665      -5.970159343564130E-002  0.549372214028462     
  0.323890197989785       0.363435345291863       4.600183356905101E-002
  2.522178625906807E-003  0.553747880440308       0.611070131198605     
  0.265084133455571      -0.157200704244776      -9.285228904500141E-002
  8.591895002668762E-002  0.609128917234634       0.446990134897569     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1987544407836       -41.5388613588686       -7.15652404356788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.71809620969660       -6.73950279586609        5.69663443622930     
**************************************************
     Configuration num.    246
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.619064580574912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83175739733302      -6.049267788156117E-002 -4.848536131396213E-002
  1.500973878666874E-012   7.97218510420120       3.269250905651678E-002
 -3.455155541037210E-012  4.156859457267691E-012   7.77326855401922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.469516307081539E-002   4.08801290948488        2.10645859979576     
   4.03226895956919        3.81678180377681        6.31054247620599     
  0.236356011456860       8.101116669340981E-002   2.06510263871829     
   3.99527257718030        7.82679402940090        6.22498509370844     
   4.05756020017836        7.69963552507142        2.21570128834522     
  9.121801297103964E-002  0.171203781273202        5.98009477621869     
   4.04653933852267        3.79430775655001        2.29716476802807     
  0.125418829942341        3.93589845433684        5.86829762857673     
   6.03557047239593        1.94731009147924       0.327498310078439     
   2.07323337908113        1.90574879870901        4.16481761703709     
   2.09337584405886        1.87018241558668       0.395034983574540     
   5.98654119421162        1.82105125488836        4.09672910056961     
   6.09618161854914        5.90888292030735       0.194392121872791     
   2.10359918526588        5.89232452216235        4.15552944867705     
   2.12232727419372        5.84083919215785       0.289243369797453     
   6.02387362388231        5.91360327968030        4.09395353282835     
   5.65930134225562        1.75128808631111        2.17244309401230     
   1.79561860105750        2.17817984042882        6.20649688725459     
   2.23310806559909        1.54890915243940        2.27101899636891     
   6.13743291164497        2.10483425207046        6.06721863961212     
  0.170834385582643        2.19684469284173       0.579799062489952     
   4.00928788112155        1.98861759475476        4.30066537725684     
   4.02958641099510        1.72196238357386      -1.772956896269840E-002
  0.104360364357960        1.84024751731786        3.85042682701156     
   1.79614637514610        6.19283600064414        2.20498068951949     
   5.63640257171851        5.78996775809910        6.03621289883190     
   6.39683994019562        6.08142045481918        2.08200868702816     
   2.19715018534214        5.32817728891053        6.06649573074642     
   4.14688699427943        6.38934185055229       0.322335396645353     
  0.105477075267720        6.03232242461517        4.41966766980886     
  0.190242582316545        5.51037048623032        7.72135978553908     
   4.04080036115091        5.70550157530085        3.94639065378248     
   2.32494147151005        3.85267533092050       0.699570599983283     
   6.30585447848110        3.88117818684785        3.86756600448493     
   1.75972340077729        7.82520708224582       0.110189551863058     
   5.86487570734783        7.85402098583067        4.15951720598386     
   6.27069200279927        7.91005863106236       9.650468985664008E-002
   2.20409586188655        7.85003566429749        4.39837320652656     
   1.88634627920892        3.90308139167797        3.84176642663633     
   5.71007257503509        3.89208412443426       0.374547997365883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.740788182688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.351531292802928       2.729626815223327E-002  0.236932822360239     
  0.152409779201539      -0.348406500849592      -0.669091763630329     
 -0.803903796205957      -0.476330083796226       0.405205168142142     
  0.239882282864198       0.271591987113161      -0.797679662231159     
 -3.777987603430255E-003  0.799467956228836       0.716396426318809     
  0.101811130362729      -0.499596877051600       0.180134102453419     
  0.399586741588047      -0.148666570993546       0.629783935706891     
 -0.169157554579104       7.771156312263254E-003  0.124327572082252     
 -0.228458598263635      -0.674775181876506       -1.84654916801061     
  0.104361802231990       0.228087737043204       0.377225130325017     
 -7.648110327560201E-002  0.784487845967806       -1.55603560945372     
 -0.338650137909571        1.40029839298373       8.546390163085263E-002
 -0.206660451524181      -0.122178730301457      -0.551646062776156     
 -0.697002226793473      -0.864050935697806       0.233966638640593     
 -0.644312963891305      -4.185321189101304E-002 -0.856169424414825     
 -0.148582438089986      -0.880016191317121      -1.511991035552235E-002
 -3.560653578754285E-002 -0.129254603686333       0.321397296614016     
  0.318211275743633      -0.393254530035419      -0.805873318682250     
  0.793637960890494      -0.155096133315030      -2.033181812516655E-002
  0.422184048546198      -0.304627214751310       0.124549075714693     
 -0.741102066372901      -0.253296314099637      -5.622379489073348E-002
  0.182036993815156       0.406359559325056       0.527600781001610     
  5.703030753178041E-002 -0.188895555438575       0.466084743932025     
  6.474886906023966E-002 -0.380688574618910       0.438504436761322     
  0.608446788584146      -0.224721737472599       0.194382611098264     
  0.491791291327080      -0.171145802171112      -0.164273481611525     
 -0.412062517151618      -0.122635227445979       0.982096216348202     
  0.496448341672233        1.20866035905889       0.513315511549293     
 -0.933189254889578       -1.43109912959674       0.418983761923066     
  0.604346862950559       0.453209457750421       0.142818859814612     
 -0.392190890464512       0.434780357301377       0.432088877519653     
  5.538980228024008E-002  0.143574959150581      -0.560216582927951     
  0.251319256829192       0.366746199505742      -0.486166587148326     
 -0.862103631159260       0.136557811602419       0.303300150335223     
  0.370273168562387       0.235372073918421      -0.601954800820384     
 -0.162846594460622      -4.426075510290339E-002  0.475149543410524     
  0.405631712404410       3.622315705520674E-002 -0.207845096613987     
  1.575182012288144E-002  0.251987356820567       0.546780050677439     
  0.267156425736019      -0.151935882559520      -3.431812000823553E-002
  0.106748803420729       0.815879608465381       0.353514883896719     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9958204510079       -40.9982595022269      -0.652937196814722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.39602490181728       -4.21663523916932        5.91631675781306     
**************************************************
     Configuration num.    247
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.619064580574912E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83505362791034      -5.850902050735159E-002 -5.085205586403783E-002
  1.501428418838992E-012   7.97635087201594       2.414951737430070E-002
 -3.423982347485218E-012  4.165473222718641E-012   7.77442714848307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.102517256482739        4.08631893697259        2.11124132725789     
   4.02732336550016        3.82605892031891        6.29761772690528     
  0.243049702908486       8.385261094287862E-002   2.06808996671864     
   4.00950132748704        7.83317054951301        6.22244915805479     
   4.05253770235990        7.69147378383775        2.20479744336119     
  6.294542399302790E-002  0.167747386202582        5.98435407792407     
   4.04189251819277        3.77883625265246        2.29407965721371     
  0.133796516503462        3.93168993425823        5.85703799295979     
   6.02333739022583        1.94677412602477       0.318527405482531     
   2.07402484453143        1.90213151487719        4.14859624052666     
   2.11003916998423        1.87351480742698       0.390131178850929     
   5.98351541889986        1.82455356489896        4.07352389798084     
   6.08211103020838        5.91864241461814       0.199573847930324     
   2.10609567763697        5.90081168476829        4.15186270406559     
   2.12395566819935        5.84396063814878       0.284918487574191     
   6.04603705607732        5.91390453904321        4.10134107884223     
   5.64713448215405        1.73339229710341        2.17007038913103     
   1.76020532993124        2.17971398106061        6.17692419840232     
   2.25029475658823        1.55208803077351        2.26783892101996     
   6.12560725330387        2.09424773137844        6.03899836514203     
  0.166101706190963        2.19207142938430       0.575793445914155     
   3.99442526000437        1.97515051182771        4.31104953385378     
   4.01511112463127        1.74594617443804       4.536045133380824E-003
  9.485678527123602E-002   1.85503963807707        3.84133579321409     
   1.81410591939489        6.20716985727986        2.21496435044303     
   5.64918577260716        5.79776777151817        6.01386762876513     
   6.40052532516641        6.09222120227099        2.07971399515763     
   2.22363130626559        5.33538775299164        6.07384452859022     
   4.14113699032450        6.37901795814363       0.333735771747295     
  8.527198733879177E-002   6.07035212030755        4.40991083482722     
  0.180350806196073        5.55315798476399        7.71784090358162     
   4.08085219479232        5.68713242473217        3.94101134634101     
   2.29882559983385        3.88828559031587       0.725363857649499     
   6.29709666601112        3.89471422133537        3.85119523555691     
   1.73474975933841        7.86757532466566       0.109864172395384     
   5.86579373948190        7.85595799976333        4.18512058585178     
   6.22820592034950      -3.518284518404698E-002  0.102089903684349     
   2.18259261942466        7.87803524358626        4.41370972317150     
   1.89684740748302        3.90945804370050        3.83645793576854     
   5.71230946704867        3.90461827079844       0.381999082148044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.737895709390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.288865365529285       5.217492784930777E-002  8.418830142372853E-002
  0.287835379822663      -0.393103272499324      -0.663352273323958     
 -0.833099546070613      -0.459118888082220       0.375921369333610     
  0.148574899105922       0.279402271408510      -0.802055319677718     
  6.875261027852987E-002  0.819723653535555       0.895207226819612     
  0.199860250867070      -0.400100299290366       0.255034237272666     
  0.421329798542716      -6.686192855955150E-002  0.650375751602442     
 -0.244058978252776       0.126398183764020       0.235554463665126     
 -5.042468308259766E-002 -0.414778858537098       -1.65001291691712     
 -0.127720543435288       0.323642835211612       0.621952807410067     
 -0.795862928107513        1.00250062663080       -1.56412103799046     
 -0.329713132742954        1.27299032275603       0.343530480298255     
  3.787468446340281E-002 -0.143683603297376      -0.651882629942364     
 -0.371654535221967      -0.747545990456353       0.317389643567155     
 -0.781616984420809       0.253036629866721      -0.661332441067374     
 -0.723428044931077      -0.795909945919686      -0.441931967404490     
 -3.468218160127755E-002 -2.143201087351995E-002  0.129409187554543     
  0.541080025592411      -0.399175801113293      -0.468631370114439     
  0.744427419186662      -0.163518701847908      -0.155965743865795     
  0.416881127520697      -0.190299595920287       0.395464017468663     
 -0.722503109081062      -0.238701004646241      -8.233144789627399E-002
  0.391708491679109       0.445889412407007       0.512367176605467     
  0.315481206365096      -0.225753112199857       0.212520071988301     
  0.144539540630040      -0.347475207994584       0.358424996686652     
  0.533032667017276      -0.175009005006674      -5.351384925996487E-003
  0.450659678444387      -0.170370314299594       0.344851377134090     
 -0.389845672873491      -0.105965516767565        1.03487357349147     
  0.235132308831841        1.24452926911609       0.400790683080381     
  -1.01446324991748       -1.38777783563943       0.155388336327251     
   1.36491769877942       0.281736579612696       0.237769703440317     
 -0.297161470288416       0.317865388753456       0.307217446372852     
 -0.593027997800801       0.226335459329641      -0.575622807886431     
  0.304307839907501       5.385703513312828E-002 -0.622224180455568     
 -0.729013084276602       2.998463307375351E-002  0.333811571215555     
  0.569346514407716      -0.164298036503702      -0.619737079644507     
 -0.229689197781955       6.226872278754671E-002  0.398730930946621     
  0.461716569429060      -0.321355991265588      -0.391077580518010     
  5.455874897282789E-002 -9.047675300323962E-002  0.498212958175432     
  0.213397996417130      -0.124407687636447       1.812484527070176E-002
  8.713222954360161E-002  0.753870291132428       0.237180224266323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3265668200814       -43.2578070356012       -1.28812424841693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.338807891053952E-002  -2.52416587541740        6.52895777246707     
**************************************************
     Configuration num.    248
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.655720196946891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69465639873767       6.473910598730728E-002  0.188037045325165     
  1.528407483576538E-012   7.85849970572373       5.334477344661022E-002
 -3.470830391416649E-012  4.434096233489766E-012   7.86077931302097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192703516637571        3.57364600911810        2.22879867292288     
   3.77216451749877        3.99439085239337        6.43744766560856     
  0.235870848132080        7.57206583323444        2.33458593938773     
   3.93612205115397        7.85501870041149        6.44967304790488     
   3.99632344980818        7.80607243353706        2.31696633458022     
  2.962898610532668E-003   7.71219261990086        6.16173442203958     
   3.99419680235874        3.88142152777138        2.41405234797982     
   7.54843946976223        3.83245947618325        6.26031765128431     
   5.83302528146152        1.86183128085543       0.476023320104482     
   2.06357671405066        1.84866475043004        4.20930818926270     
   1.95695296104448        1.91532785028765       0.301013783910810     
   5.88346548892481        1.86992912169940        4.33742826338515     
   5.82384182636851        5.82580647941510       0.492970413234992     
   1.99275995596590        5.81831112094609        4.27975784476145     
   1.93044308806314        5.87810155551930       0.385927273236846     
   5.84207279858211        5.85982881391370        4.34883014867346     
   5.81905548689030        1.64959664725600        2.39159644180408     
   1.94215449919067        1.52456266304783        6.15044638418437     
   2.29812953386710        2.20258725943977        2.19784646001514     
   5.95297576787175        1.87996355286101        6.32477256638914     
   7.69307912965528        1.80707589098582       0.449605600864310     
   3.96426201231320        2.29808213660597        4.37515702971082     
   3.92855679798730        2.11971202548495       0.192338405696276     
  0.157222059441724        1.68394608286448        4.01762339650156     
   1.71369742396078        5.38302453043032        2.36813094965306     
   5.52374709763035        5.58259603019472        6.38555846359112     
   6.16710787438628        5.92014838165237        2.43626618636700     
   2.11513885862006        6.13446264702983        6.27585151781547     
   3.87497614415329        5.79207665686068       0.629580582898639     
  9.797076411050155E-002   5.98557302702098        4.51135075142282     
  5.883704039429940E-002   5.99416332145165       0.184523323225992     
   3.94452715883863        5.70157682900501        4.05697192053263     
   1.77351610374971        3.93510484333332        7.86239312260953     
   6.13481025363291        3.91533911713527        4.25279320306306     
   2.00482194490616        7.79825757212378       0.909777706288661     
   5.72425941255839        7.74358844628268        4.40022022137388     
   5.78754880293228        7.80818772684675       0.245673234459308     
   2.16484272155719        7.76508357030587        3.78689129679049     
   1.83878757888007        3.79776805460089        4.42512781186974     
   6.16892252007785        3.86973067164262       0.602940819611629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.567476264427     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.519167171876514       0.543255812794515       3.069065245141814E-002
 -0.210926679977729      -0.472710424248439      -0.996611478514317     
  -1.44501281473882       0.466899326154373       0.353400218616963     
  9.187432512046023E-002 -7.518326204359758E-002 -0.547321474417839     
  0.391528921496938      -0.202341075414257       0.120235136496273     
  0.126163259893304       0.521247635704770       0.434517007547158     
  0.170362954431387       0.119336402737323      -0.109814778859933     
  0.678108541414130       0.250425169436027       0.558406542701607     
  2.836686046283250E-002   1.27622008316303       -1.02156932061866     
  0.236822562966369       0.460846782097251       1.925377832452720E-002
 -9.758872392738299E-002 -0.196138261008548      -0.571295591653033     
 -0.435569383011563       0.543375515168611       7.171932910495959E-002
  0.735588617897265      -8.839054147491743E-002  3.202120571692725E-002
  0.781957998482681      -0.806660833855044      -8.503357233376540E-003
  0.233285480987567      -0.936515938758839       0.208696263803369     
  0.131446695736315       -1.16773166846810       0.464131812038264     
 -0.268535839437935       0.276896467511558      -1.072559884816156E-003
 -0.172867747917322      -0.215814026696517       0.266508063749313     
 -0.435228112071957      -0.143100644996152       0.833759569734804     
 -5.675807079963963E-002  0.342980692112542      -0.491264226735524     
   1.93043624788436      -0.192627871599657       0.483462654336286     
  0.298155157822822      -0.722687822813840       0.268492934709166     
 -0.425071368993677      -0.491360144307070       0.233162034926989     
 -0.487796620855211      -0.384533547646083       0.135547804616922     
  0.506513739999030       0.659077341817505      -0.687163718104662     
  0.482253937576063       0.678995282899874      -0.490259688427349     
 -0.254319023463674       8.365114834447269E-002 -0.218637436894835     
  0.544101458349811       0.574827217982261      -0.165944420253281     
  0.130247226764654      -0.205445712515359       7.490595893313001E-002
 -0.539571741741404      -0.140792820948259       5.610093884502949E-002
 -0.512434144118841       0.117536997351415      -0.356044962875660     
 -0.505417633908442      -1.000039518128447E-004  0.119345279365157     
  2.527677550271073E-002 -0.811508122963157      -0.105668280061262     
 -0.229732156428373      -0.974474867816931      -0.184922691331956     
   1.06205807888201       0.412343106279066       -1.38485084051496     
 -0.472510879442756        1.38198309629341       0.663118060819016     
 -0.718009607844400      -0.803592317151177       5.242749775319154E-002
  0.137153462029662      -5.462905847025421E-002   1.17133283178621     
 -0.137051186152643       0.543265750951322       0.605584961231408     
 -0.811224765832144      -0.154036204671997       8.887598502210124E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.2894102983218        4.57526846973548        10.3174570868374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.24135392771020        2.13763368468666       -16.2689793068640     
**************************************************
     Configuration num.    249
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.655720196946891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68606534094398       6.717520098566525E-002  0.171342767075813     
  1.531962252060779E-012   7.86818590298642       5.156614641686265E-002
 -3.462846182628519E-012  4.430874296209334E-012   7.84839039818870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.208743435401030        3.58400991360890        2.20570418602118     
   3.77229244794805        4.00635331631420        6.42764449784981     
  0.231622386082832        7.59313730367311        2.31196576591062     
   3.92735511069852        7.86962226395532        6.43370555270628     
   4.00236006981071        7.80993772602227        2.30078506044605     
   7.67990941433950        7.78397940145304        6.32999217648036     
   3.97767973570199        3.87972379657039        2.39776116402371     
   7.53239444466923        3.83543785326856        6.23832404646126     
   5.82331147144003        1.86790689825926       0.465452102707001     
   2.05914067674462        1.87143538957873        4.20235251129510     
   1.95512104543159        1.92232676223986       0.290200111273620     
   5.88246210697093        1.86782426160932        4.32911824177553     
   5.81376589822749        5.83612417591398       0.481077096790754     
   2.00727662242565        5.81901348929671        4.26727404402303     
   1.93915558910347        5.88831472633127       0.370049604268783     
   5.83663311417686        5.88037697562627        4.32804011075035     
   5.82368903393232        1.65184548937293        2.36857032391412     
   1.93949640167034        1.51345401120241        6.13787941194847     
   2.27499891052648        2.19551001202475        2.16157152159049     
   5.93056700954463        1.89505587920626        6.29847339143462     
  2.624847012064268E-002   1.75644526016270       0.277493396121076     
   3.95047325209076        2.28578706882970        4.35021668894772     
   3.88578107671979        2.08025396232794       0.151090176585959     
  0.158470977895707        1.70162392758997        4.02225308376900     
   1.71097281123982        5.42686687622099        2.36420068286777     
   5.52827297291547        5.56507966472065        6.38802911678810     
   6.16509255024618        5.92237462506599        2.44731993765880     
   2.14811010383667        6.15654828616767        6.26131145032888     
   3.88455369789032        5.79877267700834       0.619133288804957     
  9.680801397009152E-002   5.95012346753237        4.47933332268978     
  4.000745493000772E-002   5.97887541410682       0.189835456155728     
   3.98644924495897        5.73059596492157        4.01818893345925     
   1.74307340764117        3.90829040081853        7.82950306702907     
   6.11082644813541        3.90429105861517        4.21660953275881     
   1.99900464342271        7.79355172921989       0.917849655278790     
   5.73393839297848        7.74570094313830        4.39244123249894     
   5.77825303041330        7.79230714157524       0.261279133924271     
   2.19281453191971        7.77497858286608        3.73233732387859     
   1.82982622968706        3.79072595472035        4.43982472250553     
   6.16455164535100        3.86591394639041       0.628330710178673     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.437168673114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.637651655583459       0.642712032887958       0.256512363802003     
 -0.264802622348585      -0.613390023915178       -1.03284632626266     
  -1.44779247548303       0.441972428437654       0.550921143192593     
  0.153435324001679      -7.612583303610487E-003 -0.587994015789567     
  0.450968403805663      -0.135215843572200       5.779988186909853E-002
  0.207618975203363       0.410105082433374       0.294398143853548     
  0.296362658436230       9.016122327259250E-002 -3.772720907669418E-002
  0.631609430936922       0.250636067249202       0.476176024335874     
  0.203902476698743        1.09623450900817       -1.19793753625327     
  0.266695143045445      -0.256762973562287      -0.133715998648766     
 -0.256866177885195      -0.590929992863408      -0.865114218086840     
 -0.593372980699285       0.730862974545129      -0.261622854827130     
  0.855538924520512      -0.484577730504473       0.450009911295339     
  0.723855452603031      -0.456489985665092      -3.777942054623958E-003
 -9.166510381838272E-002  -1.07327341440958       0.389914331822915     
  0.703422044760553       -1.72701792563013       0.649573166284852     
 -0.306006159899062       0.213473219175024       0.253843668080802     
 -0.223025931055759      -0.257637174337661       9.759357807262482E-002
 -0.265668282141780       9.356859337522232E-002   1.39743666306679     
 -3.592238177081840E-004  0.239315817066070      -0.191999950266013     
  0.947853875367111      -0.352115817923064       0.346246964286637     
  0.455568460843689      -0.623818400360900       0.278469599504682     
  0.447752512288684      -0.356224317440461       0.358058316933770     
 -0.493191684790211      -0.513838105620369       0.115859073510482     
  0.528054227232398       0.297244594938476      -0.826218051388217     
  0.511670455376590       0.737670087030510      -0.811094774260907     
 -0.192721260023490       0.145932117630573      -0.745142292537694     
  0.347148323833550       0.441171878511128      -0.271475359440403     
 -0.255061057194526      -0.272435074561011       0.100837570335979     
 -0.197829958795104       0.109114564774940       0.391742129247692     
  0.130076912338513       0.139288231652292      -0.421038603968115     
  -1.49337986148958      -0.149674705657029       0.173988505993488     
  0.221040893250979      -0.282428547822827      -6.886820377027553E-002
 -0.226297686323703      -0.697228460710301      -9.989659482512148E-002
   1.15182024297561       0.572240466503884       -1.67508079016716     
 -0.426348539544599        1.54070679684063       0.734046611609508     
 -0.616946264572209      -0.127309328057222      -0.117010628471961     
 -0.224726623529141       6.717927945877215E-002   1.59040765424652     
 -5.764712856097190E-003  0.843792717124951       0.495362936685457     
  -1.01988845309645      -0.125183824778843      -0.108826534256906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.1519321155959        4.81693694974978        16.6131168392672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.55020177760868        2.27032024065141       -14.7309984732977     
**************************************************
     Configuration num.    250
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.655720196946891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67954020065541       6.992381168218559E-002  0.153962333359538     
  1.534230612069514E-012   7.87706861223006       5.112286994865014E-002
 -3.456717392111106E-012  4.423516247384797E-012   7.83544293162799     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.222715660982858        3.59585618507393        2.18361881943842     
   3.77273788778558        4.01688726894789        6.41441320510573     
  0.224074210134650        7.61377126008153        2.29112362462753     
   3.91935523328395        7.88318020306433        6.41654744431030     
   4.01063243235987        7.81276886953095        2.28485138159804     
   7.66590780393782        7.79314308439160        6.31126703716926     
   3.96329608459078        3.87819959112278        2.38174906272528     
   7.52017957108135        3.84010357066494        6.21811609772305     
   5.81584128180619        1.87619838155605       0.452041235125330     
   2.05452778848365        1.89491045681610        4.19520626529909     
   1.95340392919552        1.92756589961247       0.278126378114093     
   5.88071163084192        1.86892463457307        4.31980047147304     
   5.80726886356504        5.84473033074551       0.470449444425187     
   2.02300645531139        5.81833794571174        4.25539714286207     
   1.94688934364469        5.89631275032349       0.355166833468019     
   5.83510365074918        5.89596017147836        4.30877516173008     
   5.82552787916960        1.65637133769805        2.35069997690344     
   1.93598507489104        1.49627773142561        6.13050009053611     
   2.24890390908514        2.18529578346087        2.14760002353151     
   5.90538436072155        1.91244697741221        6.26867007614379     
  6.880903185209099E-002   1.76526909231178       0.298114222838011     
   3.94386115505013        2.26790506805173        4.32932734522314     
   3.84971783786384        2.03835491588952       0.111767320881263     
  0.152740148055344        1.71209836776800        4.02686332367487     
   1.72069970814068        5.47799306070662        2.34661620092456     
   5.54079562692436        5.55974966348089        6.37813885477756     
   6.16260426227445        5.92729746508461        2.44750666803234     
   2.18400313647833        6.18340763196641        6.24740147282060     
   3.88845128568282        5.80050439139445       0.612786923308753     
  9.060263146411604E-002   5.91712166934493        4.45226298333000     
  2.185490693631537E-002   5.96487513422823       0.187284113130784     
   4.00946621043011        5.75749841106365        3.98393247290293     
   1.71905711739857        3.87795290114937        7.79638231901894     
   6.08561747951732        3.88377199220422        4.17718232790409     
   2.00953586270065        7.79734127855861       0.900046776549557     
   5.74113890795377        7.77382738352080        4.39635664195200     
   5.76432223024731        7.77357439036727       0.276695774118064     
   2.22220387661286        7.78490997004492        3.70088848734006     
   1.82228230750260        3.79796701719668        4.46347765391056     
   6.14762471946872        3.86311938827826       0.651635532296196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.356423893845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.708659227036306       0.791323860312631       0.447177022013973     
 -0.263614337590910      -0.677817914396239       -1.02701441771934     
  -1.19564084234109       0.412729988292761       0.612517184316650     
  0.227104311613470       3.287412968204594E-002 -0.638252647707715     
  0.454508955778880      -8.666758225682247E-002  2.621291621022940E-002
  0.270872866394977       0.293928224402864       0.189142521522459     
  0.407496872261249       8.162977504416269E-002  1.227328856199461E-002
  0.563497466565584       0.282846654645431       0.380685494051343     
  0.385401102477613       0.818221477572176       -1.27130889493908     
  0.231005758454440      -0.868986099541277      -0.172898384552861     
 -0.111428603800149      -0.930016081407771      -0.920698616417275     
 -0.694494698226209       0.921771403088781      -0.576296293515865     
  0.813885929993860      -0.820273729337937       0.684369949254863     
  0.492722907126078      -3.291256925767845E-002 -1.537046876693326E-002
 -0.311064592823225       -1.08361121541625       0.474035591450065     
   1.00238638986172       -1.73937431352455       0.844709901460949     
 -0.305599909808007       0.173252268446669       0.359929223718146     
 -0.281931230581992      -0.212651569926657      -5.907368004431932E-002
 -9.587206841683543E-002  0.304826637508618        1.50341739990206     
  9.320252638129727E-002  0.177490142309360       0.189669770000355     
 -0.381789477979208      -0.503804042463124       0.225089960836893     
  0.473124136259018      -0.531521805156583       0.278408135323165     
   1.23910639584684      -0.113378813640483       0.467267496014603     
 -0.366869892526338      -0.533212275621343       0.134202137207531     
  0.416673170886848      -0.107414671067700      -0.752533529536386     
  0.449388153205496       0.697562832987925      -0.959492935851370     
 -0.139141413642985       0.214796007582452       -1.11332101885227     
  0.117840143107748       0.202801030149181      -0.414469558382870     
 -0.465027715085271      -0.364003091770472       9.224781559433466E-002
  0.204568830600106       0.290117106521448       0.601571000301114     
  0.747774634629075       0.133592458674538      -0.462855803873697     
  -2.01713393058590      -0.289258338141939       0.216012234794149     
  0.363338769761486       0.258889602002536      -1.266699010038710E-002
 -0.183214317399983      -0.254541806410954      -3.407562685133465E-002
   1.01083911536156       0.593937204481946       -1.65984254661140     
 -0.380205615837905       0.928937558618506       0.719745017290486     
 -0.485851188153101       0.559988991681626      -0.273437733366025     
 -0.579415991698803       0.160346870844367        1.82031958517744     
  0.100207352004472       0.943755381575541       0.377272123573173     
  -1.10143581309961      -0.127885577110794      -0.288169441243218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   52.5353433012743        5.67972192745960        21.0872403869369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.93777252353591        1.78031604023693       -14.4846206494198     
**************************************************
     Configuration num.    251
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.655720196946891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67466732501884       7.372136364367346E-002  0.136422200150287     
  1.532046853880077E-012   7.88524292087220       5.112229690236177E-002
 -3.453248179275146E-012  4.416815942479136E-012   7.82097006843767     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.235712007361513        3.60908604109963        2.16117903670019     
   3.77186849962380        4.02518252665432        6.39760820262128     
  0.213081786909123        7.63615646091964        2.27153646268903     
   3.91217417593274        7.89653398914990        6.39671669161275     
   4.02067895720356        7.81553424632464        2.26879891245235     
   7.65466011708284        7.80450986543135        6.29294558346475     
   3.95138337895301        3.87768780029271        2.36648406082298     
   7.51131716930273        3.84705223282207        6.19716721326235     
   5.80966942709878        1.88887094706317       0.436194058857680     
   2.05128602931954        1.91731758222868        4.18686680195027     
   1.95225448403874        1.93071455003151       0.263895590859259     
   5.87884495885975        1.87458762377818        4.30738372169545     
   5.80381744595474        5.85084705747037       0.461684653769924     
   2.04043857387016        5.81811272898699        4.24223472506553     
   1.95534745162245        5.90113307288289       0.340471967175538     
   5.83772921380114        5.90643638707070        4.29083565455425     
   5.82603202258707        1.66671436703228        2.33692095881433     
   1.92770809665270        1.47849379198368        6.12386734785770     
   2.22114751767306        2.18000965095589        2.15869763246694     
   5.88189041686787        1.93062471340195        6.24032241026843     
  0.107664623183679        1.76417452198581       0.322881641633240     
   3.94599414955949        2.24490833063751        4.31063369834388     
   3.83164313983539        1.99401244936794        7.89674538570754     
  0.139137413181357        1.71763474535093        4.03224948209686     
   1.73710644327946        5.52698641133760        2.31660675220762     
   5.55814871623690        5.56467999741394        6.35101297593421     
   6.15826677049059        5.93788896798092        2.43099550724226     
   2.22281809709694        6.21102150983188        6.22550226374181     
   3.88709512368324        5.79747134166538       0.615468947948061     
  8.978277631598942E-002   5.88804707974322        4.43237975996794     
  1.285515431167021E-002   5.95177460808779       0.175667036541561     
   4.00756915535889        5.77807765472037        3.95088000831969     
   1.70147571553353        3.85347240704274        7.76167616807921     
   6.05741887557884        3.86394219613777        4.13791598695621     
   2.03526490786260        7.80767759997259       0.863855533235268     
   5.74677326143208        7.81671221994491        4.41070288062246     
   5.74504844728841        7.76285917780370       0.292178551247051     
   2.24515144671208        7.79558146989868        3.69698555053739     
   1.81665408514077        3.81845088102314        4.49737896625886     
   6.11069698420321        3.85803452951337       0.670092484000422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.406671949455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.804819980179019       0.915451937607050       0.599628399840474     
 -0.186661950626144      -0.683963460415422       -1.00060987631754     
 -0.792727323949278       0.382397233420587       0.570953800272341     
  0.336931292006539       6.016766185288067E-002 -0.705642830611521     
  0.361259544707524      -2.966389716828964E-002  8.163794656507781E-002
  0.304592599390043       0.201644563108398       9.419513871687997E-002
  0.505897977020374       5.934871760157698E-002  5.253546628865446E-002
  0.477500928281662       0.310294352606163       0.286674180965417     
  0.467411563409192       0.461005619739455       -1.23713946763093     
  0.121131611509226       -1.25151190108569      -6.565620763835092E-002
  0.391468512469210       -1.16437760482900      -0.657155441192519     
 -0.757464084445579        1.07027734735342      -0.774442556089538     
  0.700979402581086       -1.05470451681002       0.640686008490889     
  0.126576618166555       0.337236882016969      -5.661159345711376E-002
 -0.458355348388599       -1.00172113575355       0.430356713934475     
  0.817734227572522       -1.42894186764039       0.857760332010164     
 -0.285392239339677       8.375422556871083E-002  0.371636665667753     
 -0.342850183428169      -0.113787268562358      -0.184855279438968     
  4.193323994685638E-002  0.413583452283090        1.08364851352183     
  0.214524029038265       0.174431918445708       0.458934908126854     
  -1.61534112495587      -0.590166713322516       0.159365446521481     
  0.282316098178112      -0.419932972037407       0.292148950570458     
   1.64133120330700       0.194087044802931       0.602080121393655     
 -4.230277568089585E-002 -0.446098564069320       0.159696719079708     
  0.242995392375515      -0.420291485991823      -0.448415838552957     
  0.313902779435768       0.612501161199023      -0.872608131803492     
 -9.384074580515810E-002  0.267755738224340       -1.12264739498642     
 -0.111517730542203      -7.932628190637708E-002 -0.467824864591013     
 -0.409870026546096      -0.431468996480954       2.738866627340204E-003
  0.429213242869939       0.430159793433702       0.672378554759164     
   1.06159161976154       0.133431474338400      -0.472832599620897     
  -1.76647841758778      -0.352870743910601       0.280057029251487     
  0.475858734475308       0.708318832626085       4.292397457419902E-002
 -9.042686638426875E-002  0.259692700624345      -1.664345025954233E-002
  0.707156924163163       0.500246819311527       -1.41963427483410     
 -0.337841850526890      -0.113324376498983       0.601529057207337     
 -0.334058143362375        1.03927540114518      -0.400437180886913     
 -0.798683439765362       0.259883752466495        1.76224151685663     
  0.228808450125722       0.752889912946110       0.207181174098526     
  -1.02702091481129      -4.682845670164718E-002 -0.408661335840537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   56.6338603117768        8.15680821161314        22.9654235607700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.18012196646574       0.247862011292263       -14.1273908572541     
**************************************************
     Configuration num.    252
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.655720196946891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87988308623380      -9.585172074571414E-002 -7.552043619087880E-002
  1.920082995320178E-012   7.84847116965624       2.628172274662313E-003
 -3.150562070742527E-012  4.340074177542067E-012   7.77364949493077     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87741784572798        3.76960847027966        2.00450467336467     
   4.15076702597523        3.71518201506492        6.23845248599952     
  0.122291533059521        7.82026827655089        2.17935302605557     
   3.96260942458777      -4.101387052576570E-002   6.21950940760156     
   4.20325971904384      -1.126835045819226E-002   2.26433897834376     
   7.84009745215044        7.68039049673003        5.86992866391740     
   3.94440353222051        3.78891102623114        2.09577279476948     
  6.641643643769142E-002   3.92215312524940        5.99596724336998     
   6.01612999948844        1.74782644681803       0.190737364106743     
   2.15074953525916        1.87152678675797        4.09469159833442     
   2.05427530663568        1.91307115014736       0.211869874280296     
   6.07277700971332        1.79380037377314        4.10333579033132     
   5.96245755462930        5.67581137812617       0.245600363269856     
   2.16797825326808        5.80900832881692        4.19569220423335     
   2.07915150250140        5.86417755197799       0.252389808897626     
   6.05633006191999        5.72776723367345        4.12146363531222     
   6.35284803253938        1.57181543702993        2.18626135211601     
   2.29194951944467        1.66569278540731        6.07664274633544     
   2.03789943156689        2.18232809837898        2.18115078757487     
   6.04090333737678        2.02878631659194        5.95870823047791     
  0.158255776644698        1.94720813051256       5.698939310796638E-002
   4.11000336935514        2.13841652867176        3.99577000202649     
   4.05590445565952        1.76787825181923       0.462299777914990     
  0.164730582493835        1.73983262796266        4.31657489769776     
   2.19936018844711        5.80395039159066        2.21873701036861     
   6.16651987099368        5.39450587553973        6.08404997412050     
   5.83306349545854        5.85438779034145        2.21556579882340     
   1.67172598171620        5.99648273062195        6.06117685523423     
   4.02780463003605        5.61510111319356       9.268303605733805E-002
  8.928277750918667E-002   5.71792501437692        4.00826124537635     
  9.247599977407422E-002   5.87525122958255       0.392281110093642     
   4.03282717146580        5.35976923982334        4.23360215051323     
   2.06780848568544        3.91965471537137       2.138626233639769E-002
   6.25082575210509        3.80544857924214        3.95163555217045     
   2.22430649593801      -2.439135382220738E-002  0.317458736582502     
   5.67574705239110        7.70321666520485        4.44333209700971     
   6.11141532296153        7.65616323372937       0.116236562440293     
   2.39904362563561        7.80332816096280        3.98517906390592     
   1.86447735507809        3.92458686234433        4.12695617028697     
   5.84059729376047        3.68008851808686       0.376394747144158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.061232814533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.543289840028379       0.117170065811332       0.575025889476600     
 -0.308394201200459       7.249638852713817E-003 -0.961030115136577     
  0.784112604682628      -0.762141421780651      -0.252622684815280     
  0.217553675623789      -0.541569470067641      -0.178005815686161     
 -0.464777895333243      -0.371993762698029      -0.233460066282997     
  0.257717392125107      -3.674156805969989E-002  0.976757079827762     
  0.150838357023286       0.587236668833378       0.586077308125719     
  0.743444538350203      -0.517279038812924      -1.544285093900753E-002
   1.03969906534447       0.412692993588657      -6.191812356182513E-002
 -0.104466306991543        1.20862146413349       0.709135880369870     
  0.637046304484686       1.608186788322796E-002  0.518331822557081     
 -0.677487300488514        1.13168851285223      -0.449386880853738     
   1.01314947725865       0.632936483148317      -0.218999334267741     
 -0.997839168097498       2.532136206307737E-002  -1.17721665144549     
 -0.702861603197460      -0.246371955885987      -0.153898930560954     
  -1.77786597682902      -0.431824924429587       0.535350763524012     
 -0.702940739150821       6.700094172336001E-002 -0.962561982401995     
 -7.023215174848534E-002  0.451357676450564      -0.471564515436200     
 -0.714853220943822      -0.398987526516137      -0.657031099885733     
 -0.630383072388194      -0.130399981788333        2.28357044014691     
 -0.970967416811062      -4.226733611459712E-002 -3.866101765220949E-002
  3.355193233001861E-002 -0.201710286326968      -0.207754133004450     
  0.278483276710999       4.094804292728284E-002 -0.150644163747404     
  0.299692769796148      -0.494078977070812      -0.315415604611982     
  0.327384737573119      -7.132842112293659E-002 -0.258797369636552     
 -0.444798690139103       0.718849089751583      -8.315443575410217E-002
  3.444584855834773E-002  0.537833102620647      -0.593966147632037     
  0.951042208613646       6.371421452181047E-002  0.339086163240822     
 -0.118513929897080       0.632919904365022      -0.235868703616818     
  0.771642343277766        1.58324459170253      -0.280999166173805     
 -0.128436693251723      -0.155656579420481       0.499378442966113     
  0.641483353025964       0.551083617271568       0.574072010211658     
 -0.115755699404731      -0.679479059904499       3.021349149664741E-002
  0.107786467476766       -1.25547053730384      -0.529721654112132     
 -0.380559188067743      -0.487039513799138       0.646379917097983     
  0.642903485619843      -0.286230371465160      -0.484997708370213     
 -0.255718633556018      -0.387716199586571      -0.410150480731634     
 -0.204422426442563      -0.577304561190242       0.112624028461458     
 -2.433201071926383E-002  -1.40850654839838       0.599565801873870     
  0.333392155170827       0.687368185058006       0.398776359029942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.07250543021036       -3.12746034770321        1.07772959966030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.281500272711356       0.533415504643235        3.06220850895987     
**************************************************
     Configuration num.    253
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.680549714784933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88352855574834      -0.108203493348185      -7.980265195229795E-002
  1.930705260890997E-012   7.85458022627265      -1.301158557829850E-002
 -3.148922618668185E-012  4.344052209375766E-012   7.77589950707205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.423611852359613E-003   3.85988341157770        2.08335309903853     
   4.14529622152478        3.70134991228197        6.22524090211816     
  0.135725011451845        7.83686064375531        2.16240673373385     
   3.97260133197037        7.79671609103706        6.20190886862752     
   4.20280785143609      -3.551206936539243E-003   2.27204944618450     
   7.83612590069903        7.67074696944606        5.85996106351502     
   3.93721597613606        3.77593607770992        2.07254427368124     
  6.755374712932030E-002   3.91126186786197        5.99424812932563     
   6.01095750348885        1.73567544927308       0.171370372907952     
   2.15124479938594        1.88279402332025        4.10146587022839     
   2.06216250835343        1.91850290422098       0.192486554889469     
   6.06447877503919        1.78295995704969        4.09209653476404     
   5.97283431624813        5.68509355369253       0.235707378851183     
   2.17001418587339        5.80194694584161        4.17280950802012     
   2.08808889639317        5.87225968524951       0.236182855617318     
   6.06624984382225        5.72250571431103        4.09770062647648     
   6.34294586522173        1.59303843199156        2.16003946871085     
   2.29415627785099        1.69712421760701        6.05872606173555     
   2.07735772636214        2.16351464316474        2.16921698967988     
   6.01638196148090        2.01791746106522        5.96014046425836     
  0.134763366113718        1.98239685425047       7.763179826689552E-002
   4.09153684166847        2.14761785536004        4.02059604644129     
   4.03488740755287        1.74324361119712       0.431176326971003     
  0.176371551608427        1.72942819095693        4.27897988427129     
   2.19019961916835        5.77237408707270        2.22010462460140     
   6.15132541365020        5.38636303185520        6.09407595004446     
   5.83874209460777        5.83733616960145        2.21657186258509     
   1.68491623302657        6.00119031755011        6.04757663887083     
   4.03871017359462        5.62487929045952       8.825609847211986E-002
  8.928655560913883E-002   5.72066037601910        3.95559701877860     
  9.413283357616611E-002   5.90138513619698       0.412262417600099     
   4.03858945951223        5.37037420970474        4.20302127164399     
   2.07292545100412        3.92879392298741       2.744535832312640E-002
   6.25271635171603        3.81047071830404        3.95922253869184     
   2.22417329132353      -9.346085568406876E-004  0.356986155567788     
   5.67880373431208        7.68594940706641        4.44629566531756     
   6.13573135688377        7.67956158727814       9.000042300480469E-002
   2.39128565282078        7.80458916173271        4.01895182962351     
   1.81918102321696        3.91068153074192        4.09633101572419     
   5.80215554773889        3.70111689478425       0.413880512888964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.086859214098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.508236301022062       0.141404253243958       0.509490019579240     
 -0.217109487603715       0.194298081457622      -0.882835688784044     
  0.718623756425757      -0.644508346685036      -0.212421377786826     
  1.072116715406557E-002 -0.475733172131987      -0.149312761663512     
 -0.557286449524833      -0.424757891325425      -0.186687172667629     
  0.332437869083949      -1.631414814248850E-002  0.819303686461703     
  0.188030923111703       0.672349264734983       0.664969802322895     
  0.633883833263228      -0.367542961685911      -4.892275005485260E-002
  0.849694957644358        1.20647783324125       0.154003108107525     
 -0.185090369020257       0.922506307440774       0.321661299167848     
  0.200773422754058       0.118430968583807       0.672244422271036     
 -0.440931817526889        1.22263173247745      -0.305404030774264     
  0.855496430084281       0.528305734117114      -1.829587460552378E-002
  -1.01754663772618       4.352180477517369E-002 -0.986011527100824     
 -0.820112635047352      -0.132410687760952       8.606579178506167E-002
  -1.78983445930155      -0.483959396781304       0.935822474528049     
 -0.713637172413318      -0.147712936589940      -0.678743229065645     
 -0.136316432043473       0.365618306726615      -0.142729773931707     
 -0.819720269070453      -0.453936050150884      -0.514000920933640     
 -0.465599459836134      -0.152627400312212        1.98854471660042     
 -0.581264378948471      -3.867210889749476E-002 -0.118296110631858     
  0.367381324976648      -0.179755004591853      -0.301088910354366     
  0.795039752054912       0.104087822509830      -0.179372497244894     
 -0.162106016686746      -0.523739043128274      -0.153701174022020     
  0.382751276889480       0.100803907954410      -0.594259111139144     
 -0.215363223318354       0.703565471136355      -0.388299760490903     
 -1.328552489492377E-002  0.740143868059834      -0.950686341829984     
  0.831243318181626       2.673106636007066E-002  0.360900586313680     
 -0.228642542660154       0.705251341370374      -0.261164885252136     
  0.814913933245897        1.62305349959882      -5.998692037200209E-002
 -2.333357891925394E-002 -0.186199253543350       0.334665230401914     
  0.452971850292239       0.428814076328432       0.648356641523353     
 -0.127759678242856      -0.665364689426752      -8.869483251451708E-002
  0.113339444854203       -1.52779341965682      -0.477347300706172     
 -0.444577368479166      -0.945680627085708       0.480284588985657     
  0.654287929925334      -6.428397268196781E-002 -0.626234221964427     
 -0.272397245023641      -0.827564317228595      -0.389400982790688     
 -7.326537838004121E-002 -0.588640407471821      -9.358591434603236E-002
  0.124093261503147       -1.19405808358657       0.696222549994734     
  0.479706433442452       0.191014763652441       0.132294983990208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9613210029526       -6.55074499703091       -2.54250453162198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.59755938774999        1.71012748870916        2.97139552845015     
**************************************************
     Configuration num.    254
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.680549714784933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78572986106251      -6.294571483432974E-002 -0.164446709065929     
  1.881425474212830E-012   7.82650263804837      -7.341909379012439E-002
 -3.231654211512355E-012  4.344049820783363E-012   7.85857752769525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.152857120597761        3.87996743982668        2.23184926303993     
   4.02554927376555        3.95731563453179        5.97848350974300     
   7.64983657648430        7.73533617001490        1.86581995051356     
   3.98527836173941      -2.390909719253908E-002   5.95065467433346     
   3.89957581546240        7.55531397686708        1.89613649017190     
  0.260498949756990        7.78153484880152        6.06074373105130     
   4.13041441783899        3.88263175217521        2.30356435491636     
  1.628753790835718E-002   3.86607198529574        6.15892931325000     
   5.92926916257168        1.77686707782740       0.113295498528889     
   2.07858408297234        1.87829480210159        4.15888688934197     
   2.15714778403675        1.90245646789031       0.227692070422426     
   5.97128535608658        1.87251408964663        4.09225147960560     
   5.86518142162972        5.68612573481375      -3.631434126795592E-003
   1.99334618861040        5.77303659627801        4.04166796342116     
   1.96815665058031        5.77934858264929       0.185183881443098     
   5.88245878461595        5.86428883915935        3.96008401455572     
   5.98779267819181        1.91726238274229        2.03565381272343     
   2.23294796337536        1.84746414238750        6.14694395029730     
   1.99182843762741        1.99527170681922        2.16915660037684     
   5.67129335325981        1.83090675156454        6.06033281566378     
  0.109364150616582        2.06173668159312       0.160095103851747     
   3.99511850232603        2.07506382837976        3.95647243459182     
   4.04429916933636        1.37914834545245       0.131376636364671     
  0.124184820816596        1.97832164495655        4.42175334292070     
   2.26443815870860        5.25830748861461        2.08266262438807     
   6.13760007257200        5.64555746704363        5.96080586131030     
   5.69471769356976        5.96602140174349        1.95239573811246     
   1.83037918567858        6.00201627620294        6.08636540477089     
   3.92402703135756        6.04091529733948      -2.787295374353200E-002
  6.939614515135618E-002   5.73495778526542        3.93157439077387     
   7.76263496347061        5.38143543315815       0.276897694420243     
   3.93150456964343        5.73511337827729        4.19254281385000     
   2.41229191585986        3.82936523188141      -4.453410745940168E-003
   6.03914235325155        3.91724976936319        3.93364332104081     
   1.67152288524652        7.73281159772814       0.310138079250549     
   6.00492877969693      -2.716423895247479E-002   4.07437533749649     
   6.32322620373329        7.61847813565194      -0.190035361758986     
   2.17760864502821      -1.690038338867511E-002   4.10926756692196     
   1.95194556095873        3.89433119612216        4.27803304565095     
   5.44494756246879        3.74990937558684       7.477624538859133E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.114136533106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142269756426007      -0.843586588299275       0.312715295441637     
 -0.504931184071413      -0.554259183714797      -0.138918040896528     
  0.651542338808670      -5.683657160099311E-002  0.320360587010011     
  8.204283394651596E-002 -0.369560975131183       0.168966227824183     
 -0.443999255150060       0.781884461988678       0.697748428986574     
 -0.618015016655165       0.425786748898464      -7.886500926222885E-002
 -1.837610071185204E-002 -0.782569405171707      -0.987388869223097     
  0.605581979852776      -2.304913966360261E-002 -0.208707427795029     
 -2.489538552139696E-002  0.672214740503843      -0.543682587930305     
 -0.407467325247218        1.40026329590211      -0.495529859109861     
  -1.10646605864450      -0.142769297456660       4.624937470679885E-002
 -0.666818722491964       0.778583655916811      -0.638055564894079     
 -7.945230082631452E-002  0.524673815218892       0.716344221711939     
  0.262434919543072       0.734640535664209       0.270421310614042     
  0.624741846789100       -1.25813175744652      -0.250821469374182     
   1.20832088696398      -0.669101210428820       0.556396976987930     
  0.435272627487314      -0.381623816763730        1.01887348889124     
 -0.111530596828899      -0.437777370755494      -0.771389842323259     
 -0.112262176727973       1.116967493905060E-002  0.436649638087394     
  0.458339736688271       0.538395969754861       -1.16932894706093     
  0.262224874334021       0.617945598125346      -9.859042510534279E-002
  0.543123439505831      -0.403247280712105       0.196108721692840     
 -0.597918534695964      -0.155208463679751       0.849651462115573     
  2.623372290333960E-002 -0.468787404258566      -0.151563032563655     
 -0.896508027014185        1.68815181267568       0.751091794263588     
 -0.190826664035825      -3.205216257352399E-002 -0.996196059976998     
  5.398489893452754E-002 -0.164416872142708       0.745869436626840     
  9.544275909686855E-003 -0.116753785694450      -0.685515733230961     
 -0.128611576878563       0.416439837608891      -0.642263421483366     
 -0.190031896975323        1.01380087085230      -0.374728761292058     
   1.03615178757828       0.121628812750918      -0.358708228798749     
  0.601468146594915       0.344791433171314       7.004430722740222E-002
 -0.411834147709678      -8.330511750452112E-002 -6.925648601516987E-002
 -0.234133598546745       -1.01797244805263       0.147492475529776     
  0.366614771037002       0.109751782271303       0.473449565151068     
 -0.322307554561420      -0.374128740229593       3.257132464356091E-002
 -0.361109310239099       0.676991411571411       0.482872768094967     
 -0.282533402497556       -1.23248711460610      -0.518056233590792     
  5.732585710664125E-002 -0.964816071644286       0.394060045666479     
  0.563034451641050      -0.327508276368573       0.486914882171340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.72820930085615       0.872725641231921       0.240330621345348     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.06879345971226        4.80278522183021        20.0445856315306     
**************************************************
     Configuration num.    255
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.680549714784933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78389050745919      -5.730232661824321E-002 -0.158825427172042     
  1.881254229714509E-012   7.82087847969358      -6.703531080037292E-002
 -3.231434317276093E-012  4.351929460487280E-012   7.86320765233122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.149873968376814        3.86745561191367        2.24062078117844     
   4.02585178564827        3.95918085203920        5.99709910765743     
   7.63100270336839        7.74069385110928        1.88249765672796     
   3.98411851099187      -5.019997487857444E-003   5.95491388135836     
   3.89916846187558        7.54868662801251        1.91547974751968     
  0.256970391293470        7.78545287893268        6.06339310279684     
   4.13358692800485        3.87731376365551        2.31100267679468     
  2.056063661864831E-003   3.86979980694893        6.15157394555636     
   5.93269336678302        1.78134109698886       0.107093381943961     
   2.07773728397928        1.87514189125403        4.16131485213229     
   2.15150108083307        1.91223409667623       0.243662114216237     
   5.98237237373374        1.87420074916864        4.10097035917368     
   5.85334919668198        5.68288030965125      -6.139412683085936E-003
   2.00256911631738        5.77331988436300        4.05515543032301     
   1.95924669437238        5.77799937639654       0.188745927526105     
   5.87848412144514        5.85315417934151        3.97807557065153     
   5.99508720242232        1.91407772235786        2.05839062290696     
   2.22463613155055        1.85446882908284        6.16397801518748     
   1.95689194571302        2.01668662433829        2.14818628792031     
   5.66676267545384        1.79283608959912        6.05854375251736     
  0.113936618413025        2.02149977584171       0.189177629526581     
   4.01216575207621        2.09898169427733        3.92543098080450     
   4.02744486563060        1.37271164898789       0.147880825742876     
  0.107108727250720        2.02551803618064        4.43238163934646     
   2.28245732224890        5.22158026325998        2.06660570445383     
   6.18528207794678        5.63035544417039        5.97123012233056     
   5.73120252450238        5.96132838377676        1.96821896436539     
   1.85692251409027        6.03593504989176        6.11065851243759     
   3.92146953267759        6.04036407310697       4.669678536397635E-004
  7.411128168404842E-002   5.73464631351083        3.92782966710909     
   7.77177287147737        5.38326039770188       0.323467507701878     
   3.92666571182624        5.73575941574093        4.21130267554056     
   2.46300262169778        3.82141198133255      -1.057875867516817E-002
   6.03745443852193        3.90597730903409        3.93902607574882     
   1.64396581293203        7.74404791290828       0.325082333174435     
   6.00581107977975      -3.269452702411739E-002   4.09836572961107     
   6.32739772778191        7.59369294740124      -0.158577676174794     
   2.18075304941845      -1.370240976537327E-002   4.05746415529293     
   1.98760692459825        3.85154064640184        4.26562726928548     
   5.44184872162018        3.77777426915857       6.214140926109529E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.818449544575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.158714488635181      -0.767148989811062       0.391194542128001     
 -0.539238274554640      -0.616577152774119      -0.385856184142647     
  0.743200089594473      -0.150455918672948       0.330216549283643     
 -3.431854381701316E-002 -0.453944897510750       0.188186433504439     
 -0.348703628773843       0.716924344394539       0.661024983050504     
 -0.647729065747660       0.419163606394113       1.982960535853271E-002
  0.107215727248211      -0.753320110436896       -1.05509398531462     
  0.794153457712574      -0.127559753810448      -9.854516250739064E-002
 -0.328988537964406       0.568609842109049      -0.131128525033162     
 -0.247066146885695        1.52728390344916      -0.592838456939152     
  -1.06516717181450      -0.346011183656331      -0.310942455395404     
  -1.11831070002168       0.659932184158452      -0.798218394410141     
  0.342251615782041       0.687087366920778        1.13649814175105     
  8.747590423214210E-002  0.149983553753554       8.281565269822673E-002
  0.837231801231647       -1.16089054145011       1.011521735092100E-002
   1.35000216363519      -0.590316715781276       0.446896116981850     
  0.413801777473837      -0.329548799628554       0.616406116553654     
 -8.268763162366748E-002 -0.552267664968823       -1.04800066298893     
  2.589085332860351E-002 -3.894517349159538E-002   1.01827744956440     
  0.532176709685299       0.689135873974731      -0.968724594334145     
  0.158997994302821       0.863417335222266      -0.308256258270488     
  0.190825656759388      -0.718529991097841       0.368234377736821     
 -0.283191547126638       8.552361719807524E-003  0.808056778153813     
  0.502221220688605      -0.703155386489072      -5.757486939773119E-002
  -1.17779043585104        1.92519052490419        1.05525039968270     
 -0.349717770441712       8.009057072928182E-002 -0.932224942541436     
 -0.256197872323948      -0.142993732519282       0.606946422805121     
 -6.597822553173520E-002 -0.162587411668697       -1.00742691143363     
 -9.813859013565684E-002  0.433163355873819      -0.776268375960300     
 -0.169752235748707       0.923001475077451      -0.230431179026893     
  0.788896403003096       0.138385467708254      -0.691888822701215     
  0.887223159724948       0.371165128351858       5.086717713812942E-002
 -0.621028266204367       6.356682491185506E-002 -4.723022933551753E-003
 -0.189121165679035      -0.851339087707058       0.234241316100439     
  0.481281038092648      -0.209233842540354       0.440741083896710     
 -0.319574274278908      -0.281055195582405       1.999960026929276E-002
 -0.440294998165939        1.04033008996986       0.276896928794223     
 -0.344813949469528       -1.40505184401491      -0.335706617497043     
 -3.414931436557146E-002  2.783314249824097E-002  0.431107912177865     
  0.682178196310185      -0.939115460804077       0.537295786551709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.60676754157176        1.54652609231101        2.34813263213647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.73170151254186        3.23109355928508        19.5884651428981     
**************************************************
     Configuration num.    256
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.680549714784933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78378577179701      -5.178569971454255E-002 -0.152908254342998     
  1.875750508079097E-012   7.81620851873496      -6.039768298157485E-002
 -3.235676032154690E-012  4.369163819963645E-012   7.86732526982370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.146685100970270        3.85318251185019        2.24805502000690     
   4.02674722622131        3.96139154804070        6.01587433840664     
   7.61571278815020        7.74691960482055        1.90074034399252     
   3.98358070965028       1.334349659952723E-002   5.95996133908529     
   3.89863143094235        7.54573203571737        1.93624005477366     
  0.251002270108896        7.79263282706245        6.06523811193693     
   4.13668378621744        3.86973618714798        2.31560738402261     
   7.77320584717221        3.82162368540257        5.99227166244211     
   5.93594535423833        1.78818273869732       0.101627266566433     
   2.07626494763160        1.87789903461160        4.16204435109606     
   2.14393794113981        1.91986621006348       0.260397857814667     
   5.99271520130716        1.87751266871115        4.10835376508846     
   5.84287294717949        5.68242896528973      -4.721861941851797E-003
   2.01173667844836        5.77485099128924        4.06818512749647     
   1.95228997578115        5.77603477868158       0.191188540629097     
   5.88002135173936        5.84196587677339        3.99722756291823     
   6.00643299441301        1.90670648375386        2.09007844342981     
   2.21629040349579        1.85224678522200        6.16538605199686     
   1.92230655945907        2.03683208328022        2.14303527569282     
   5.66615057370075        1.76493054225660        6.04499952091717     
  0.120403109817786        1.99600461332097       0.214799013981053     
   4.03035674937880        2.11165992243932        3.90162488065793     
   4.00539074387601        1.36612319560088       0.177629683658683     
  9.616357017265027E-002   2.06268964014974        4.44362096999396     
   2.28595882441994        5.21501712905409        2.06344002900504     
   6.22460936793405        5.62091175426132        5.96802355709398     
   5.76718464116346        5.95393319505617        1.99146306081898     
   1.88420402326928        6.06707003226587        6.12160403449943     
   3.91839725414568        6.04908529687396       1.738928160563582E-002
  7.726745322948973E-002   5.74831775950215        3.91846621707263     
  1.061693813211603E-002   5.43642835576989       0.513095092119114     
   3.93477462627674        5.74293317248323        4.23049702520788     
   2.50964338118006        3.81469620853344      -1.598344545766923E-002
   6.03122007548915        3.88104293664907        3.95014878527149     
   1.62543190954064        7.75288172700315       0.347630019387029     
   6.00382022597561        7.77080284764298        4.06466535551551     
   6.32776274426998        7.58129247966713      -0.121454492276350     
   2.17941197362006        7.78616979742339        3.94058606887913     
   2.02608595703155        3.81114285709806        4.26015469741346     
   5.45066542822633        3.79484561452633       5.743500803754611E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.648548036876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.198998518076644      -0.606557509381615       0.433506773510146     
 -0.522282389238128      -0.627970551058566      -0.613395127641545     
  0.853423494660688      -0.257724840136943       0.366470686703470     
 -0.150309254523616      -0.554255841236319       0.207603801203491     
 -0.256690492716715       0.614769994485197       0.638012494619986     
 -0.631465980093045       0.351847569298255       0.135119528512291     
  0.101395245315203      -0.604504246097985       -1.11906700245209     
  0.965150854735080      -0.219508777088661       2.910192607875709E-002
 -0.618397384640435       0.470752075279874       0.164148505983736     
 -5.502595448292434E-002   1.08418626999294      -0.656351316587312     
  -1.00683511663804      -0.503992613925984      -0.680997469124453     
  -1.45733535231568       0.279804039841744      -0.924054671873497     
  0.807717302198909       0.857893310141115        1.29898636491727     
 -3.048609983366934E-002 -0.207684659442004      -2.299279750236653E-002
   1.03027000423319      -0.960833036700377       0.138166878416416     
   1.45298989984571      -0.592215104160582       0.291867090137779     
  0.394723931003508      -0.281923053670719       5.548735289414772E-002
 -4.620587508301235E-002 -0.616702817427064      -0.927775684911657     
  0.188302918322796      -6.411681725900351E-002   1.26626965091041     
  0.579040357408703       0.804576999972323      -0.411268714636841     
 -2.727079851927910E-002   1.04292631495859      -0.479766495231720     
 -0.167399235570575      -0.966073291284216       0.528364672581439     
  0.134537902434394       0.167827650544424       0.651948114607545     
  0.889227086691319      -0.840276328783575      -3.921362959477585E-002
  -1.17334982636213        1.88502617114295        1.11302069485689     
 -0.522339632914364       0.230373118824252      -0.499034427390393     
 -0.530956383304763      -0.175030393652845       0.316618413513764     
 -0.160593336153854      -0.210945200347616       -1.05792287745109     
 -2.468068996934243E-002  0.383227961367031      -0.811864698144810     
 -7.705431390777094E-002  0.721566300697158      -0.100339258454466     
  0.385135597351190       0.146723070448095      -0.972416609302086     
  0.883776367798763       0.308768444858636       1.699531919628438E-002
 -0.846012680732226       0.158026535090225       0.145504293609938     
 -0.126341465727128      -0.409286876114230       0.279795602583098     
  0.537728426831073      -0.473275239568398       0.350906919231213     
 -0.301526713280443      -4.912650864566371E-002 -7.041194062839054E-004
 -0.489605693508261        1.20855031361868       3.896742732361781E-002
 -0.371285259601480       -1.03070305134887      -0.150433265203157     
 -0.161116940194558       0.847815351855984       0.458645243953142     
  0.752115206420014       -1.30966872558112       0.544845612191376     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1411149341355        1.23918036301412        1.09081086771054     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.35531571531627        1.33342119494510        18.5856387934067     
**************************************************
     Configuration num.    257
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.680549714784933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78376698978462      -4.617412649736848E-002 -0.145971405400820     
  1.873595064207253E-012   7.81172590226972      -5.361334254229861E-002
 -3.238134926143727E-012  4.363729062071480E-012   7.87020337547446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.142957988859479        3.83690337550484        2.25502438883370     
   4.02606743401042        3.96163724344586        6.03261930151839     
   7.60322317470798        7.75374047419177        1.92152362198135     
   3.98284601819175       2.993082162261503E-002   5.96608317799375     
   3.89552590899312        7.54449578603790        1.95795387756150     
  0.242697230515364        7.80003457675666        6.06685438187872     
   4.13934957268269        3.86084377188059        2.31701899569328     
   7.76374477121667        3.83094439969859        5.99242487371085     
   5.93892976151429        1.79590198869755       9.817028516859765E-002
   2.07519605696787        1.88390575866032        4.16036300790597     
   2.13325120789481        1.92554448154743       0.276125309492033     
   5.99971771846351        1.88120379328322        4.11440874853976     
   5.83502662317411        5.68498357339297       8.940373503001208E-004
   2.01973196738378        5.77623652766143        4.08088908030419     
   1.94700918531840        5.77181451522571       0.193854824897567     
   5.88521606678090        5.83044563396382        4.01715230320643     
   6.02650070576716        1.89323725088638        2.12320678255334     
   2.20862140181292        1.84050314730713        6.15282581336588     
   1.88600238026138        2.05510227372500        2.15496864478699     
   5.66829299549664        1.75146035929934        6.02803283562197     
  0.123869410664447        1.98373726668574       0.231215259691265     
   4.04433285043970        2.11038516474081        3.88549330691936     
   3.98721377666747        1.36308460756239       0.215741675810441     
  9.957580342815822E-002   2.09004122043760        4.45445833589623     
   2.27258185988445        5.23904208823982        2.07617248405793     
   6.25479460993329        5.61698010484522        5.95748877551420     
   5.79579308904440        5.94228843357203        2.01828112916108     
   1.90918618718359        6.09612504532937        6.11967405264546     
   3.91186180082889        6.06360129641235       2.152598761174524E-002
  7.699830102526410E-002   5.77228312167207        3.90868970177378     
  4.072315250361347E-002   5.43497258555335       0.531685761674015     
   3.95144155779741        5.75556308470524        4.25033507000027     
   2.54627452594000        3.80957949781848      -1.598871074484670E-002
   6.02224901986538        3.85058867678892        3.96301048676778     
   1.61507147688474        7.75484184438873       0.374475118758686     
   6.00210897221005        7.74950220750599        4.10002762800111     
   6.31705713245419        7.58758122496749      -8.328352194571928E-002
   2.17239199025528        7.75174623715098        3.88715545827757     
   2.06127050529976        3.78668137791664        4.26389004010063     
   5.47080343301395        3.79494675647401       6.061618510088067E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.693584482022     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247452144345460      -0.409748672082551       0.436423201124005     
 -0.450618654993382      -0.634094584601780      -0.765260261572021     
  0.988423076397833      -0.359347631651697       0.423858648208553     
 -0.248704566874961      -0.598020453939399       0.219081338003982     
 -0.165951537873005       0.518023931463640       0.615922557941975     
 -0.575646819974907       0.298341156650114       0.223876553066998     
 -4.891795329197449E-002 -0.414366779658235       -1.15447765205109     
   1.10152810744566      -0.324795940990018       0.151940879886554     
 -0.766610837328915       0.380910627991776       0.340645742919300     
  0.121401770171724       0.359277722588910      -0.734140030561148     
 -0.944593387654304      -0.636591859792675      -0.881804648398793     
  -1.48018817830123      -0.151356355369797      -0.983162653623582     
   1.14610661215861       0.944810181306475        1.29142596959860     
 -0.109019283009404      -0.365353123095936      -5.238998504014875E-002
   1.21633527638297      -0.589531349021570       0.115356308755216     
   1.47328913718950      -0.626540961858875       4.382993749838601E-002
  0.338968022455398      -0.213330423560603      -0.473344921962379     
  6.343587118320267E-002 -0.635073852446751      -0.457812565212248     
  0.284693253170446      -7.230388942626705E-002   1.09279899167757     
  0.562562927380826       0.872999136644034       0.222065425217858     
 -0.226355093376081        1.14423197424679      -0.597647277435033     
 -0.451246509244360       -1.07673212540114       0.587376445268525     
  0.460907112554775       0.341040561868339       0.413482856106111     
  0.935192132909465      -0.862266593883978      -4.600192303266037E-002
 -0.862709126492609        1.52778249786183       0.992445582182584     
 -0.680777915810656       0.370224566422296       0.131785787217866     
 -0.733666238732766      -0.212236287962872      -2.301808099305755E-002
 -0.276626935436382      -0.336778036966614      -0.903981524419741     
  0.131300922205321       0.253912120706716      -0.753111445181690     
  0.167160424370931       0.475035628275799       2.651846907911614E-002
 -0.121689464152505       0.119291645975233       -1.14692474676359     
  0.577191475213431       0.189752058274901      -2.286475843205795E-002
  -1.03126068988770       0.204082089136373       0.346791023600668     
 -4.744618590314462E-002  9.148284680793625E-002  0.304461069478590     
  0.577497961497558      -0.607422815041740       0.229454012686457     
 -0.259540927822056       0.268417562335987      -4.603480431189572E-002
 -0.506538072678829        1.07817854957285      -0.169534432890886     
 -0.422097695631879      -0.309166149076996       3.691875257040391E-002
 -0.228254149052131        1.30501805346817       0.474163351096390     
  0.741574696916704       -1.31606445783324       0.489807764712316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7901966861183       -1.64520894829206        4.17913086583077     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.32532250218481      -0.354922928324032        16.9961756654572     
**************************************************
     Configuration num.    258
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.684750788186335E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85304769921439       6.056907400855020E-002  6.041931340239160E-002
  1.829700801121725E-012   7.77796258381700       0.121209897504043     
 -3.245839710641861E-012  4.382956947949496E-012   7.85244042385627     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80820129808638        3.82767744471011        2.26402373943469     
   4.08532084621768        3.86916711217895        6.24110788396114     
  0.166167183489263        7.51898964296899        2.44034350701923     
   4.14464845370726        7.70759811841947        6.44818480435082     
   3.90037568594330        7.72734469704628        2.50098795006482     
   7.84072809331637       0.142910623293718        6.24276517906308     
   3.83264621399309        3.64656664495233        2.12334212673149     
  0.309228426634624        3.97034390675313        6.09875533707125     
   5.97494625154733        1.95361393004648       0.321531202752477     
   1.97777166087689        1.95586661797423        4.23141309674138     
   2.03583664156131        1.95715701466764       0.223935270712588     
   5.93777337040805        1.99604718105872        4.22124708835476     
   6.01813941850945        5.90249687625448       0.451049460959313     
   2.05938206907796        5.73124821411609        4.32102089187059     
   2.07133365466774        5.83200567984069       0.360415730842233     
   5.88775557574107        5.83683281501940        4.33126748158779     
   5.95634106332375        1.71961584057579        2.24540696791859     
   2.20545946742182        1.66906053096187        6.09255460072942     
   1.74919876853615        2.10000472841420        2.32862548203601     
   5.75054203183332        1.82694388521090        6.13057736482477     
  4.986979026338860E-002   2.07522177180150       7.904170941335611E-002
   3.94692356648589        1.79710503992802        4.00997998534284     
   3.99110967062847        1.64753187226163       0.331196434729386     
  4.346504880564925E-002   2.29865500440883        4.45138286043884     
   2.43251701387320        5.68116872055301        2.34667387322200     
   6.44726325462001        5.64695394568160        6.24741478340304     
   5.79299167719899        6.19779643817940        2.37404423236529     
   1.80106456997582        6.11617634492637        6.25698161792730     
   4.06397881866635        5.91263452654983        7.95245353521268     
  0.127833662786170        5.53340105187516        4.07854720042495     
  0.177004590567878        5.76211244673266       0.772495776125926     
   4.00332196762722        6.04129588487408        4.74640785716083     
   2.02834425928012        3.97226326860503        7.81712205460239     
   5.41270080842080        3.93307371098982        3.98907965144898     
   2.01228365476256        7.76821705706783       0.711552680468880     
   6.33677606001641        7.74379903834102        4.51437981965184     
   6.10728785861883       5.320752095208361E-002  0.110832065317656     
   1.93109591071400        7.63690735408286        4.10077076239800     
   2.52647816539992        3.82536474689855        4.38839527235491     
   5.96699614885905        3.90310210024799       0.349732634526546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.891918759244     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188213620008811       4.580111347000590E-002  0.138160993718889     
  0.458756857825362      -3.235969207615148E-002 -3.213654164069229E-002
 -0.512827955391172       0.768562072493390      -5.536604425722822E-002
 -0.693189002161659       0.950540840546389      -0.692204701310797     
  4.527687375541147E-002  0.192319781257671      -0.389749578822914     
  0.798472033166933      -0.145484509646830      -0.185372647482510     
  0.329808033361584       0.318642264625674       0.446537513046335     
 -0.591971949046231      -2.141023160517547E-002  0.763122258210426     
 -8.407024612925940E-002 -4.406305006177259E-002 -0.482030951932721     
   1.37176893523964      -0.894583607341988       1.953795364451542E-002
 -0.710614631531947      -0.941771749675992       0.248279483984092     
 -0.570602719601308      -0.450972539630975      -0.565137151673488     
  0.331394285654835      -0.936326235962831      -0.853139601489362     
  0.946359198078876       0.600398163226809       0.232566823897768     
  0.525377595110921        1.18271547305060      -3.880649977710727E-003
   1.28191595514469      -0.369388823693781      -0.396246854645190     
  0.647477411033643       0.440691424367246       0.371686529684691     
 -7.141135414606738E-002  1.857474831012568E-004   1.57238636291907     
  0.131841176626354       0.260861560606065       -1.68007129001848     
  4.304357155858902E-002   1.10540197991356       0.684962029017699     
  0.439774511588287       4.178341979878928E-004 -1.909402824338909E-002
  0.398720834842117      -0.823560822667942      -0.146346795092616     
  0.119221688433112       0.933611618958129       0.532554437552201     
 -0.540612878488673      -0.445289334095269      -0.612485742831815     
 -0.232178008847588      -0.713986764160898      -1.363522144912689E-002
  -1.25283875534526       0.428883793902129       0.574186190165632     
 -0.159182616899724      -0.511869480701994       0.359599584091011     
 -0.160375496366100      -0.314585239696107       0.217976108450107     
 -7.541974144458219E-002 -0.674979109018633       0.168776555836695     
 -0.547757415405677      -0.628155866576172      -0.757609993367015     
 -0.896123904739522      -0.157087428006989      -0.251143716156260     
  0.173143964542155      -5.777026763147986E-002 -0.510868400764737     
  0.895396969559459       -1.58504448306989       0.348661226677879     
   1.19563706359975      -0.157733000062220       0.437653696295184     
 -0.155397023165657       0.323059365391548      -0.270295758933766     
 -0.307329553496073       0.884889733100988      -0.253170669852974     
  4.910795006125767E-002 -0.925934670224946       0.225779876436545     
 -0.595001565181225        1.81920568713912      -5.429970085090169E-003
  -1.31832382845286       0.159737323524973       0.150234228838617     
 -0.526213351601786       0.415081120341994       0.680914397408301     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.75928877830149        12.2541198757596       -3.75735180302651     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.56494180371744       -5.26161413829706       -1.84688836308062     
**************************************************
     Configuration num.    259
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.684750788186335E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85744258437524       6.310386447983259E-002  6.164768030755646E-002
  1.830187692240391E-012   7.77901838944879       0.124224375592476     
 -3.239154604057663E-012  4.378265201705048E-012   7.85153816732818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81041094540594        3.82670190686530        2.25165152250560     
   4.09884631460380        3.87205225243881        6.22916198259954     
  0.173173880331167        7.52581780678257        2.44683513255439     
   4.14328507763162        7.71193274601212        6.45964361184956     
   3.91016262286074        7.73932082849303        2.50367915297317     
   7.85189252550243       0.134842676685220        6.24963445264937     
   3.81746678862006        3.64477932418849        2.13158214101140     
  0.322264988048743        3.97709922364970        6.09788074539673     
   5.98359300784893        1.92857024144336       0.313535935281296     
   1.97872539722801        1.95097872832950        4.23139926608840     
   2.04167804728491        1.95294802998771       0.226612392979025     
   5.93977811224534        2.00380761862268        4.22446975027637     
   6.02117414081097        5.90698521701015       0.451753843813600     
   2.04833074727811        5.73128908498842        4.32842340948733     
   2.07492478064586        5.84659132895979       0.369144011410147     
   5.88614446046904        5.84608551993054        4.33868353810522     
   5.95105926455088        1.74340050284565        2.23571066207870     
   2.19487126676282        1.65801516438180        6.09157184644090     
   1.72995408582989        2.08975345650337        2.34193754613621     
   5.76031415699207        1.87292356449944        6.14387460695050     
  3.613477853365453E-002   2.13958244484172       5.426450232467210E-002
   3.95874028689864        1.78789049625654        3.98715069892808     
   3.99224229201609        1.71053809928161       0.347257883788011     
  3.287629596408616E-002   2.30693397522653        4.45221628293938     
   2.41124130299016        5.68945995129958        2.38750605068164     
   6.41594103234903        5.65671547198274        6.26446535195966     
   5.76396579450331        6.20439747741213        2.34954410421298     
   1.83782875726461        6.09099771988160        6.25774435311096     
   4.08845351703642        5.85651462087369        7.96016346282521     
  0.124565666041023        5.53405841515366        4.07823275394785     
  0.156804974638918        5.76281264746342       0.701656254601761     
   4.01802442803059        6.02493197540953        4.73604809852711     
   2.04575760759688        3.97317708613099        7.87359787800175     
   5.39437680971796        3.94724679501745        3.99027953433693     
   2.03919086839768        7.74351299296653       0.738604926598851     
   6.32188334585549        7.76409311938379        4.54471701114792     
   6.10213824043139        7.81004540808354       0.248136156679164     
   1.91547059548028        7.62612697600476        4.08322761250318     
   2.55313567142923        3.83609181172209        4.38514611555509     
   5.99225138387657        3.91282562626176       0.369692321779990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.939492161509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.225668348848898       0.107280914916117       9.099609172933260E-002
  0.449665163958301      -7.936408145501657E-003  0.177377639000680     
 -0.645263774886163       0.606431222533349      -0.141507093186019     
 -0.619007938107974       0.754798189791039      -0.686326471960001     
 -2.803323004709648E-002  0.133724900365854      -0.324452514066057     
  0.750474022392816      -0.119572453747210      -0.232133470518908     
  0.454167585312525       0.428272221159067       0.348035468315127     
 -0.681091466575486       3.014682187549158E-002  0.922234265720300     
 -0.169415980639739       0.914920203711759      -0.366668433460973     
   1.31283738741611      -0.646499900910030       7.384292403834800E-002
 -0.955501811325380      -0.886612013929915       0.340521136601546     
 -0.576761052227306      -0.354275304214664      -0.592801582698758     
  0.329041336333248       -1.29104603776872      -0.915103622577908     
   1.22163278581082       0.435491617689720       0.178345214646974     
  0.455171792269404       0.533941867955612       0.104028749987244     
   1.34178874268023      -0.438860936776242      -0.667192579604636     
  0.767098060997570       0.317939732847168       0.573935265664934     
  5.302877853085435E-003 -4.365510587680405E-002   1.61289023145367     
  0.137799638201456       0.214059529821465       -1.87756301553216     
 -4.291402336276234E-002  0.807558002931789       0.510670495073398     
  0.812019395803714      -0.382382557222743       7.645799865964108E-002
  9.183108911679314E-002 -0.771853777119762       5.306096282141442E-002
  0.115582012810720       0.504923237188529       0.391346931381227     
 -0.266653922181209      -0.459172786304474      -0.608993995324054     
 -0.183917372861038      -0.711780161729635      -0.609236818920688     
 -0.932513293600081       0.306104103056242       0.302289125685840     
  9.368568642086372E-002 -0.527961452455910       0.884700037556035     
 -0.226483380779964      -0.127774729135446       0.394477514653929     
 -0.459149292812929      -0.297198964930447       6.584805481495316E-002
 -0.668926530812227      -0.545810754027976      -0.663855931655241     
 -0.544275213398438       4.685933765025734E-002  4.893660032568203E-002
 -0.216091793893374       0.311788368141569      -0.261292443178151     
  0.698811815888548       -1.71352624944072       0.126684198479968     
   1.39862864419075      -0.270218608469992       0.392327100713442     
 -0.187422992096386       0.982210412474220      -0.422019488915861     
 -0.229354602409792       0.699618122374757      -0.332539635197079     
  2.348215765866637E-002 -0.394230282661011       6.219316502518028E-002
 -0.506569116883521        2.04332341120885       0.179184727527701     
  -1.48437868886609      -0.194447885198935       0.153104367770907     
 -0.600616728462311       1.737654550373584E-002  0.634944348846558     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.54177140889896        11.7892283078164       -5.04758180947985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.92550139543842       -4.18951205286146       -1.50649671298052     
**************************************************
     Configuration num.    260
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.684750788186335E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86156230890456       6.451290232720017E-002  6.302814553132940E-002
  1.832098027750457E-012   7.77851467387680       0.127390580620201     
 -3.236000922720142E-012  4.374411197519409E-012   7.85142081662757     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80995542645779        3.82355347206622        2.23985267678510     
   4.11243055313518        3.87469696840082        6.21882877997390     
  0.178595040957772        7.53228057304299        2.45346083244764     
   4.14067214488273        7.71619519405481        6.46840010724464     
   3.91914686444633        7.74939654566327        2.50616719073583     
  2.935523923387288E-003  6.074734421280149E-002   6.19507759507455     
   3.80279167169697        3.64297978020864        2.14169762118223     
  0.332602704575403        3.98179549837471        6.09995609414908     
   5.99124165105013        1.90488357136260       0.305057173727523     
   1.98141546250545        1.94393316306685        4.23273649235652     
   2.04607519424461        1.94521976580312       0.230697211867276     
   5.94080766141939        2.00931547708135        4.22690265585506     
   6.02443474583699        5.90541886922981       0.451182724130241     
   2.03986891021941        5.73201546626951        4.33723606018011     
   2.07957412760326        5.86033063747487       0.378565966690265     
   5.88716562020245        5.85165185321265        4.34617783161443     
   5.95681049541550        1.76927028488457        2.23779451048058     
   2.18218764260728        1.64785131197392        6.11509543445738     
   1.71263862595145        2.08137825069263        2.32772269046158     
   5.76711653046012        1.93323637086280        6.16624550019486     
  3.571504107522108E-002   2.19910939133696        7.88198603056618     
   3.97004831089286        1.76779936123865        3.96963603238581     
   3.99372428027914        1.78414866181388       0.372739988539884     
  1.887819522263180E-002   2.30908168979165        4.44029533323307     
   2.39059832111552        5.68795882223665        2.42059878432118     
   6.36779649708446        5.66675602989968        6.28735357518712     
   5.73697018738954        6.20183389341793        2.33722694333231     
   1.87171329617125        6.06315529208637        6.26559884537947     
   4.10293712500206        5.79487044395964        7.97185112133968     
  0.115698931773458        5.52769419009839        4.06739087982641     
  0.129592030100306        5.76239356376318       0.630533925250343     
   4.02954143009885        6.01055995775998        4.72235020160491     
   2.07331845312766        3.94908770512094       8.179104044210163E-002
   5.39816229078989        3.95282193190632        4.00246499295705     
   2.06097412891963        7.73090328746655       0.756848312586728     
   6.30372126409820        7.79073986516107        4.57020581600827     
   6.09893672061528        7.78012912957187       0.262321042814734     
   1.89507210102873        7.64217100856013        4.07092988979904     
   2.56221108257334        3.84060294146406        4.38412435132807     
   6.01001361408101        3.92416986496667       0.399458465391781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.080936561000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189477366117305       0.144787710131805       5.167830077673456E-002
  0.358733407529340       4.370871416575375E-002  0.397397297664036     
 -0.767818718104698       0.501824089193003      -0.251244160514364     
 -0.550878311324010       0.554902820614120      -0.658225812812696     
 -9.377180953254395E-002  4.481916094218095E-002 -0.295485554519405     
  0.717795375433524      -9.051328000876696E-002 -0.277933189101421     
  0.569617371579942       0.535868453144856       0.283364938733395     
 -0.755735774049986       4.312356059288008E-002  0.972920728481518     
 -8.425223915408384E-002   1.58427178444674      -7.832382453114091E-002
   1.09102869171332      -0.541538864520194       3.530010892814328E-002
  -1.11860754203935      -0.792347510000342       0.461424875554663     
 -0.507716750066330      -0.251016195208951      -0.477006731209004     
  0.108107313811215       -1.63774484769220      -0.777210541773067     
   1.33769277518155       0.518293839027758       4.637586164986791E-002
  0.292489709611266      -0.384446944227240       0.147128296291269     
   1.37619521181648      -0.439304041971984      -0.834417307498388     
  0.833508059024685       0.152257304289786       0.568870189425705     
  7.102788658679129E-002 -4.157230768350069E-002   1.14700445937905     
  0.218483265320714       0.165149840140872       -1.54312193864147     
 -9.766227953562684E-002  0.475544359131617       0.148351558353429     
  0.827107930832820      -0.765340818308591       0.161652202422197     
 -0.175977020695880      -0.624149687452258       0.269632349355718     
  0.207015584640251       7.371920296491830E-002  0.247517262568607     
  3.913708820914804E-002 -0.404222356509430      -0.508120520881582     
 -0.146950492113664      -0.565936895049717       -1.07210337265082     
 -0.523179604120405       0.147007302250879      -6.259995250735773E-002
  0.306774336919027      -0.501134246119528        1.15595391013435     
 -0.282264873809307       3.512091213463735E-002  0.472696442102916     
 -0.739595531690609       8.252098463472934E-002 -6.742724470511540E-003
 -0.642719630844178      -0.427438398436602      -0.469072174022727     
  4.658288116427597E-002  0.197279237958733       0.231560197304818     
 -0.604927900132154       0.617581877468524      -4.870682115323724E-002
  0.459655209737995       -1.24326367502967      -2.872699622080933E-002
   1.41028333016596      -0.305710687977527       0.314040559204446     
 -0.228772458196251        1.33487487139783      -0.492217262060474     
 -0.157801696410570       0.356329679106537      -0.333177273869831     
 -4.605159567310790E-002  0.453893261250768      -5.729746523046769E-002
 -0.375587681607868        1.70475198245118       0.420050351400121     
  -1.54766458968414      -0.338683127571836       0.188251980752853     
 -0.624567973126243      -0.421106861980537       0.539075593137382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.91539115709230        11.1533776501938       -7.66377069580203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.53684521915644       -3.00173587428993       -1.44454485161708     
**************************************************
     Configuration num.    261
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.684750788186335E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83154159277363       9.248903300849393E-002  1.507583095634457E-002
  2.198238964766445E-012   7.79959138943049      -0.305249582799182     
 -4.280208247481743E-012  7.064000743595218E-012   7.87048592702098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.605169280229360        3.57474625471564        2.71563259872383     
   4.62281437868573        3.45062859025449        6.46059183713526     
  0.641068681756160        7.38458952435827        2.46606333924609     
   4.40323996072849        7.41551926878823        6.72157516470680     
   4.48662135089735        7.48754409666341        2.71246800646328     
  0.561710676928628        7.41243432578513        6.53283323685848     
   4.32863117216310        3.56038446648335        2.52647826940988     
  0.472582365034756        3.39369180585749        6.49730834364418     
   6.45314560445008        1.60545316615797       0.819260461039861     
   2.51849533658667        1.65647794125174        4.89099240669630     
   2.50801685870056        1.54087689632993       0.863174259795018     
   6.43029203451549        1.61571331510124        4.78283937682220     
   6.43070184048626        5.46412096700106       0.670562728893077     
   2.44670785789348        5.53436995603524        4.61878623147579     
   2.47811085930066        5.40952416483948       0.606315996601786     
   6.39299608270897        5.47876786391800        4.59209094830350     
   6.02086687148017        1.51039165591788        2.79584988197968     
   2.20309436937347        1.51693842875805        6.79002021493800     
   2.79673433601632        1.74861668489644        2.94534771565759     
   6.71794534393638        1.68785958930663        6.73324893851847     
  0.571206507843061        1.30834308885311        1.10313926597632     
   4.43801238873774        1.25136361772774        5.18036026004073     
   4.44159823204322        1.81805301087391       0.529670408658750     
  0.540011542161445        1.69465139155909        4.51707488617374     
   2.37054576483642        5.22865915402848        2.64329512583550     
   6.17568038130590        5.43801540083295        6.55545780256980     
   6.73330789319739        5.60684647202687        2.65797126689092     
   2.69526917522896        5.71277838727200        6.50336546751087     
   4.48391489776354        5.43499367627407       0.797834808966938     
  0.460072101402672        5.09299971375877        4.77237101516256     
  0.557839279170441        5.55353973749078       0.420078178906110     
   4.53630259256148        5.88823797621130        4.45298387993112     
   2.14090429882611        3.39503950398861       0.618910360155128     
   6.12157034177321        3.46951455748620        4.57429229637996     
   2.65780010389892        7.41477392463805       0.861740796175405     
   6.69171932247857        7.40774655244286        4.61969422719654     
   6.26900867384427        7.49222924397090       0.552119969937292     
   2.10518159132752        7.49040421499820        4.49250578966385     
   3.09619374427531        3.58727114012638        4.86763710559938     
   6.58309709289478        3.59093906358303       0.843383529954686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.275799750543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.442159093343464      -0.678076181353049      -0.269972059078541     
  0.214050730386004       0.429340242074701        2.02383255804364     
 -0.422362600094874      -7.718475238201665E-002  0.725724624929862     
  0.535439407554656      -0.161150247344354      -0.471438458866780     
 -0.243483495491563       7.978807215454018E-003 -0.486101536982930     
 -0.317485249024037      -0.206496206531945      -0.290001282637186     
  0.708367548449428       9.661068815052692E-002  0.529792713895133     
  0.401027353774867       0.560123284329531       0.943747344519439     
 -0.598827068374655       0.660866432356715       0.935574427948458     
  0.269426992425653      -0.946409776507405       -1.28547262120899     
 -0.159057448364176       0.359000209341318       0.253918841209327     
 -0.507229620693869       -1.78811807102289      -0.851060217599851     
  9.041993078409022E-002   1.02263966921659      -1.643549016959039E-003
   1.37418087283331      -0.621332610367785      -0.210683687696306     
  0.699060726036006      -3.388080925930942E-002  0.458461718397871     
  9.938907886000284E-002  0.340377215670332       3.301116859355099E-002
  0.480545565498458       0.285410869686734       4.663197143805051E-002
 -4.758880366814055E-002 -0.473316106997313       0.262483741648450     
 -0.224120202772577      -0.277508301036157       -1.03565051640374     
  0.108346520098761      -2.678882634013813E-002  9.578546503361368E-002
 -0.559881108588978       3.326541482167064E-002  0.133013471135760     
  0.277297363418708       0.197963064017872      -0.196528189749597     
  0.336715459906066      -2.676948472120791E-002  6.244527856054661E-002
  0.215561077683799       0.993820779402672      -0.251637888016721     
 -9.431708721801195E-002  0.340795752503908      -0.297135274043867     
  1.883438283753747E-002 -0.260962066894642       0.305204110066761     
 -0.205156253179424      -3.388373123351151E-002 -0.568694981019010     
 -0.403406815662513      -0.161678844537790        1.15765573652122     
 -0.414645826232425      -0.378279987321469       0.208007192708077     
   1.66717575140806      -0.116683840041291       8.308945372212201E-002
 -0.405042611706660       0.262987637776067      -0.116142112402458     
  -1.80904310837155      -0.326721628320031      -6.740201179940891E-003
  0.371965986516345        1.76998952202404       3.073628608594569E-002
  0.303281814318686        1.34965777734587      -0.284760094283106     
  0.317934405803098      -0.587800114695631      -0.130468929354280     
  0.194106152188991       0.536557229782326      -2.604496403707660E-002
  0.128617222219583      -0.765505600400343      -0.104571977462422     
  1.732943368281518E-002 -0.504070523594078      -0.319308885729672     
  -2.05861292679036       6.472634466792147E-002  -1.07716805558372     
  8.082745691237724E-002 -0.861039033630419      -9.961042081762028E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.24992727389644       -4.48017659470724       -12.1464561085837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42655440569033        16.0138583904589        2.73004232863204     
**************************************************
     Configuration num.    262
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.684750788186335E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82364244578346       8.712219210473494E-002  6.865055043202552E-003
  2.194408690949177E-012   7.79927493295157      -0.297742263966248     
 -4.281200770887513E-012  7.070827987090524E-012   7.87663777483350     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.615893254625590        3.58219559023636        2.73448012229507     
   4.61909490366379        3.43778358129593        6.48367318488060     
  0.642211581598790        7.38236919244444        2.48030706039069     
   4.39293356494021        7.40570476766924        6.73006124035356     
   4.47958125957851        7.49094156839875        2.72275371881693     
  0.560987992255978        7.40157134855500        6.54014307949854     
   4.34484753649503        3.54563671617492        2.52378458853206     
  0.461897748588385        3.37502927684241        6.51206556793649     
   6.44191725437236        1.59882428629482       0.825377967866319     
   2.51706607602790        1.64825497005719        4.90100148871920     
   2.51267244938618        1.52632997718698       0.866388008045220     
   6.42691084797509        1.61393000065815        4.78985517159694     
   6.41313155126214        5.46199460413230       0.653863710541132     
   2.45497702399401        5.53603925103194        4.61830016929444     
   2.48298817760317        5.41227148563538       0.594018086216677     
   6.38893188036048        5.47395224823307        4.58637918500660     
   6.00976524134094        1.45483288429910        2.81742219837657     
   2.22653907608447        1.52462886439285        6.81641997542627     
   2.82390773672543        1.73153081673010        2.93749027163038     
   6.72298200960831        1.70941799624660        6.75647676372234     
  0.568713771267255        1.27922997136106        1.11434716380895     
   4.42642161236053        1.24710966974536        5.15494074408320     
   4.40533798761751        1.79052464031771       0.516941099553905     
  0.560400862136932        1.70857112261028        4.55476145584836     
   2.38772003445599        5.23450789333544        2.64526827201706     
   6.15334213203438        5.45711670977302        6.54816118696059     
   6.70287481818753        5.62600073542871        2.65704662215434     
   2.68077708994574        5.70615535964391        6.54412621338908     
   4.47550309982545        5.41809285209870       0.850814745931156     
  0.487479980541220        5.11933788409866        4.76580870190543     
  0.566668896881208        5.53468779108037       0.425182338195390     
   4.49550219149275        5.89845827744767        4.43888170313213     
   2.15287712123667        3.38476189909889       0.620386659127073     
   6.14934268016222        3.48363509303492        4.53326338730190     
   2.64100051559173        7.36904645836943       0.826263424927370     
   6.68309400477894        7.42423022221804        4.64274828899707     
   6.29412067299905        7.47383118474401       0.597657227754228     
   2.10825146052603        7.47188355313492        4.52508339364162     
   3.12017273038798        3.60170178239597        4.88566573926888     
   6.61655530916445        3.59636392770421       0.847275423627344     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.284149416671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.433123971809189      -0.634308221596311      -0.363798288381519     
  0.374926538061967       0.394926154799316        1.82974385337179     
 -0.473124783501516      -0.188414968392271       0.723021985527679     
  0.611702938353013      -0.102440189815374      -0.554846172478798     
 -0.327752060633846      -0.180984192033609      -0.593724250192421     
 -0.299026850398585      -0.156825166594777      -0.180247571146764     
  0.631912611518132       0.151059936548486       0.647453739973855     
  0.628975056241709       0.861047504722522       0.902163269988618     
 -0.507609154395434       0.459953043918938        1.07084572201978     
  0.479084449045977      -0.759780149895743       -1.27463148946662     
 -0.630558804731656       0.312017393052642       0.431392377138150     
 -0.535836850860563       -1.62161773682154      -0.899045892583946     
  0.397665586015744        1.13508073518848       0.311349314401438     
   1.61207063079928      -0.748917471412918       0.187621587939559     
  0.554920834674795      -0.427283265897648       0.903430057265350     
 -0.188222353342650       0.601055819651985      -1.388880214991232E-002
  0.670539445707500       0.645653732948271      -0.104586191296667     
 -0.185390318089907      -0.551789769193070      -0.228577333856812     
 -0.427809987395965      -0.308867024202173      -0.795046631565892     
 -0.104096127770342      -0.174670843742724      -0.155990623770033     
 -0.507624015141485       0.225614708140276       0.100250725361843     
  0.571916938561424       0.173286753548055       2.724924025354091E-002
   1.09959270123538       7.767568947861608E-002  0.120030226643596     
 -6.802807117417600E-002  0.907735916254094      -0.317819051387611     
 -0.210162004859061       0.283579068715094      -0.194254839354474     
 -1.506498132356518E-002 -0.356991213677981       0.430653056885726     
 -6.705323015857483E-002 -0.131920984992747      -0.646873949979656     
 -0.324806599786331      -0.167039490560743       0.267907984181778     
 -0.271056168125768      -0.374863378782176      -7.300346589521213E-002
   1.08907146111009      -0.237165092307039       0.181685938400235     
 -0.603291044096462       0.271334843268068      -0.125780440069856     
  -1.04373060424438      -0.503155291508197       0.259940649847887     
  0.382905380261062        1.66612127462340       0.173680683979411     
  0.134298401109677        1.07286882033586      -2.764012961891464E-002
  0.321730259413098       7.608912199391672E-002  6.251924903675685E-003
  0.155422791118651       0.317598556137041       2.478988288804375E-002
 -6.690782497758239E-002 -0.569057338921303      -0.391892709167078     
 -4.551233910030270E-002 -0.118606250540210      -0.396218013994313     
  -2.22864631903185      -0.188136121715658       -1.28129051446641     
 -0.150170584325087       -1.12877026653801       1.939095817855440E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.17091379773267       -5.96851378336665       -14.0314831631901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35027477718233        14.5224045062945        2.53027677850119     
**************************************************
     Configuration num.    263
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.692208084021062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81623193832826       8.233171603915543E-002 -2.137136034465905E-003
  2.191968707662305E-012   7.79905903192171      -0.289608464970444     
 -4.276325066624306E-012  7.059288989329794E-012   7.88222151661860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.627039916034716        3.58836248049952        2.75267272663230     
   4.61679255839579        3.42701339260263        6.51076260345079     
  0.641807025403673        7.37875584205736        2.49613988935428     
   4.38400891302810        7.39539201199345        6.73533683233590     
   4.47229082218917        7.49377828312859        2.73255471308475     
  0.559436995425050        7.39110223403669        6.54700632033457     
   4.36391586672713        3.53280226793846        2.52248445069133     
  0.453422219857197        3.35974761483048        6.52853864442994     
   6.42952636893278        1.59336934117342       0.833552692391588     
   2.51632932519100        1.63896868297143        4.90693017707938     
   2.51613585374643        1.51151106941184       0.871532625323244     
   6.42235560534104        1.60842864320031        4.79450194625687     
   6.39650747946806        5.46319882411988       0.636769418759175     
   2.46629173771294        5.53644338725283        4.61778290744995     
   2.48849319663623        5.41497600554529       0.583496676807796     
   6.38400974877743        5.47044367646344        4.58028973641177     
   6.00643937680849        1.40913117004626        2.83581455068904     
   2.24554534990502        1.52363309496110        6.83714818187775     
   2.84642488268527        1.70910380722826        2.91791898206025     
   6.72740531986052        1.72741644213351        6.77540244271135     
  0.559994478362800        1.25414661711258        1.12174144893793     
   4.42545406640748        1.24603011156584        5.13250407085052     
   4.38524667630692        1.76527141360700       0.506796378117601     
  0.576472856657665        1.73541501509664        4.58553756840813     
   2.40194603528804        5.24608751594170        2.64565351613987     
   6.13155148466752        5.47157593481938        6.54690914958992     
   6.67372494416504        5.64480117275104        2.64503400790547     
   2.66508101898635        5.69641277249516        6.58744161745563     
   4.46032033425038        5.39591981504311       0.903597505115273     
  0.530248805362284        5.14344752749613        4.76195599404083     
  0.567565099548895        5.52432867018160       0.428111238158489     
   4.43988579439740        5.89736473937420        4.42924718477209     
   2.17274132568490        3.40129717590523       0.620564184226636     
   6.17697137256025        3.51431570890696        4.49177509511710     
   2.62605487585344        7.32136255688201       0.794155199863914     
   6.68002405000343        7.44482648454297        4.66718896384730     
   6.31388968925168        7.45183021849220       0.635133392131331     
   2.11402862679109        7.45433399729381        4.55247109721589     
   3.11268272529732        3.61421850859530        4.88635993993979     
   6.65230279887537        3.58084150777826       0.850260948026593     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.275660463245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.431606668115579      -0.585117326978274      -0.448833320764089     
  0.270788565191125       0.360801538204205        1.42850176463705     
 -0.514050735844328      -0.276908197645197       0.690287004199086     
  0.657738557024340      -1.080375132177655E-002 -0.620702352272641     
 -0.385707883148943      -0.386924477332706      -0.683608328734974     
 -0.291879701092380      -0.114187334565482      -6.157472081217737E-002
  0.540423640480950       0.164402621962729       0.753526652539519     
  0.852032736111442        1.13648006325517       0.881174894814304     
 -0.384152692275510       0.134084160588518        1.05869365040426     
  0.619907151878405      -0.629036105641565       -1.23017423848552     
  -1.07768896372168       0.453404594030006       0.493111269681282     
 -0.524899073886708       -1.17651396892129      -0.957795071616763     
  0.616459012030587       0.879165319883508       0.642206711821570     
   1.66463669500842      -0.859996343458445       0.451393536849566     
  0.253276925129966      -0.907503103760630        1.45923724979227     
 -0.227588494053785       0.967208772244405      -5.021640910041330E-002
  0.828466804939644       0.936700564883699      -0.222478784844252     
 -0.289100719919691      -0.535973229829175      -0.659094769855735     
 -0.583590762257922      -0.297126344473897      -0.462753978685112     
 -0.336763723536934      -0.334844442113655      -0.314208833416604     
 -0.287642255508561       0.395423359647395       7.197298764555973E-002
  0.686375914661550       0.168819836448181       0.196296949252244     
   1.58391502255912       0.175394526708457       0.167827092513842     
 -0.260853807305038       0.760910801347047      -0.393901006517818     
 -0.317762078983208       0.256054185157159      -1.193788371407247E-002
 -3.630378074974545E-002 -0.440534841063894       0.355308587953059     
  3.375160875064302E-002 -0.214826644077340      -0.458765022927116     
 -0.183084714285116      -0.180153498426542      -0.789121794615888     
 -1.870442656414197E-002 -0.349042771230670      -0.356945104439734     
  0.134261561937981      -0.327626318276895       0.228351857317899     
 -0.651265505776075       0.268625603283389      -0.136833325446081     
 -2.266752046615714E-002 -0.554166330419329       0.441976373764371     
  0.432074611302491        1.00548374397180       0.279155858917304     
 -2.671092015881504E-002  0.376656739298700       0.197320516437435     
  0.328162941815924        1.03114706137844       0.169098945574424     
  8.516983460992998E-002  7.558759736968862E-002  4.769478111352073E-002
 -0.262474118029884      -0.358253805921044      -0.618713036389901     
 -9.171382423906940E-002  0.283396173003520      -0.439208061148167     
  -1.99188734303916      -0.461701118562376       -1.12457203153693     
 -0.393448811502989      -0.829243178510714       3.004740277692454E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.48844210034644       -6.37102854566599       -15.7844419796906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.69479152499116        13.6372090096436        1.48908715597146     
**************************************************
     Configuration num.    264
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.692208084021062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90412629238883       0.190982423684270       0.102330461895839     
  2.159976709185501E-012   7.83259580396826      -2.401247584636379E-002
 -4.617275337081786E-012  6.482862356930756E-012   7.80161530980804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.711756364669271        3.48924622933219        2.74074327958883     
   4.55935867738327        3.21596461967389        6.73075202532640     
  0.713772370561607        7.28155790254610        3.08926550221351     
   4.57789610500300        7.28616563920780        6.74530999212013     
   4.68270001193837        7.24049110077078        3.01535446967117     
  0.619855081594020        7.42932445666805        6.70264606792388     
   4.67908325826861        3.34163188074834        2.70354682133241     
  0.676039011459780        3.47988715584685        6.86361829655102     
   6.63649162886102        1.51536273599520        1.00425154801437     
   2.62247680432776        1.29501989235491        4.78739539604689     
   2.58340901955427        1.29623636673228       0.910185591684496     
   6.53324716497572        1.43818506812423        4.91013477972047     
   6.71246684124106        5.50607131989335        1.04308500908465     
   2.67897031204551        5.21351068932672        4.78507012509111     
   2.71618207304457        5.29095464967967       0.861544404359890     
   6.60914639857249        5.30146498388515        4.93692489087762     
   6.39443394153358        1.22796586334262        2.97543191857196     
   2.32358286829902        1.68739592734756        6.78537183221283     
   2.95420621113709        1.09394570841975        2.81453931096988     
   6.87442223237391        1.75439630812807        6.86933616093681     
  0.595311709087371        1.38775206151865        1.17546751891220     
   4.56312692884821        1.10517056110776        5.09372869305381     
   4.65287055311026        1.59278744030781       0.618562077488115     
  0.655352963473935        1.62270758580873        4.49009453191618     
   2.59528037112043        5.70069277803327        2.89281974479238     
   6.54948795234996        5.26288378547557        6.89724995987851     
   6.91344178818760        5.59292360668964        2.99271248861882     
   2.67838908958041        5.06843724660774        6.73905295923635     
   4.66125197271700        5.43838442353143        1.13453143490763     
  0.673642181594971        5.03875540749319        4.86070966731575     
  0.713926507927998        5.45788048283037       0.897027963695398     
   4.59812588713358        5.65022683558824        4.89171027607579     
   2.60758222455278        3.15890217074315        1.20787092351460     
   6.22977071922520        3.41613745381282        4.76965222300612     
   2.76833109753544        7.20222822813789       0.479747716489487     
   6.96579986353835        7.34913084730335        5.01853885611282     
   6.56745123372929        7.44354941447005       0.604558055888853     
   2.27672003124898        7.27717775663714        5.02135209207203     
   2.93453604437826        3.27932542469884        4.48125793936119     
   6.64090624478487        3.49296486224412        1.36092765320944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.339422088138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126097093011439      -0.458805125143884       0.863292811639217     
 -6.296213576063909E-003  0.717521545226534      -0.369382918234204     
 -0.251267051083405       2.622059106747105E-002 -0.939703516441890     
  0.654063860473630      -0.587847535224447       0.729373366741876     
  0.136437123537553      -0.149563068969716      -0.548787005235818     
  0.103102888953827      -0.440537570226050       0.976899503163428     
 -0.461532889094605      -0.213672385901071       0.398548822467052     
 -0.191251960933398      -0.357200595978190      -0.261612947401686     
  -1.08502203772836      -0.275670970184963       0.164689633606355     
 -0.225464598521401        2.26063079353170      -0.328858942386573     
  0.591827696350995      -0.382617469293258       0.165849180908640     
  0.950310778347132        1.14414539134327      -0.157594795327943     
  -1.82152104006866      -0.394944254265687      -0.721415175507258     
 -0.628509359847863       0.613394404023760       0.468403671528843     
 -0.325451081983715       0.427550139658789        1.13954771112173     
  4.466454750950924E-002   1.12241923196022      -0.225142373217429     
 -0.430825941054131      -1.244479646634845E-002 -0.639726205783168     
  0.182076402617944      -0.414376657619733      -0.924376765913842     
 -0.215749519030338      -0.360717335702763       0.802833869680557     
 -6.728082778781047E-002  0.235633711682907      -0.339968935724080     
   1.63797337590544      -0.577533761916856       0.178586143188366     
  0.325656510812431       0.151774681235431      -0.128585217420639     
 -0.367273310275656      -0.609814935226932       0.472276720827435     
 -7.580764378692499E-002 -0.132491308199313       0.157888103363284     
  0.211522924010175      -0.705741292059127      -0.608647364941929     
 -0.240523493412303      -0.309613546439985      -0.251483019679860     
 -0.826767425647122       0.119418926701825       0.198664014735543     
  0.362551843330004      -0.729073048191522      -0.211107355773034     
  0.363363080233804      -0.525257830211542      -6.467018296217542E-003
  0.459622501014526      -0.521586713671237       0.178945329203211     
  0.893924889348440      -0.416896021780679      -0.348617317695074     
  0.516367558861952      -0.172492370890914      -0.366812663585486     
 -2.695156264226007E-002   2.78868449241721      -0.153447993991026     
 -0.187047950012417      -0.457044962283275      -0.128561925306682     
 -0.526182399343085       0.531894553353430       0.357115410141061     
 -0.708234169116813      -0.202688735572714       0.170084826300197     
 -8.894462407858959E-002 -0.327296729050160       0.342771955714392     
  0.624865308690346       -1.18138121714320       0.155406611601064     
  6.950032078469727E-002  0.404899428581572       0.259631665926852     
  0.505065357768493       0.366593997567414      -0.520538596533432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1461522776465       -10.5647893395602      -0.938381020856711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.9304195781915      -0.459640004365747       -10.2742092750636     
**************************************************
     Configuration num.    265
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.692208084021062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89589486154278       0.193635434267324       9.808906469363236E-002
  2.161564453035987E-012   7.82782450976624      -2.600747407536873E-002
 -4.618595719098237E-012  6.482121978731195E-012   7.80529203368124     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.706160435598340        3.48290924011353        2.72972638696988     
   4.55899733105369        3.19864379006476        6.73649051997386     
  0.715212060635129        7.27837223723713        3.08448218042057     
   4.56278606469050        7.27864221554094        6.73531290095069     
   4.68265242614944        7.24388046114616        3.00435160699424     
  0.623821356059078        7.42177465235244        6.69521845941445     
   4.68518962849522        3.34023994583831        2.72786612892296     
  0.663888008184091        3.46848902549088        6.88136765965186     
   6.63727659353930        1.52350021611064       0.996305617259353     
   2.62208605607686        1.30643249583600        4.78839752758515     
   2.58045690021578        1.29086503958444       0.906112530043625     
   6.53881708157316        1.44125995358224        4.89754130573537     
   6.69688535696212        5.49190183121006        1.04049499910298     
   2.67258367111522        5.21286486174305        4.78684607461120     
   2.71393902318893        5.28952346827839       0.867205392736986     
   6.60800951255030        5.30152312795430        4.94032837806730     
   6.38937108525766        1.25036052243469        2.97329093005715     
   2.33585761791739        1.68070727113507        6.76820932450907     
   2.92350808992016        1.10664946551348        2.79585643260688     
   6.88181954508023        1.73133354093619        6.86721045288834     
  0.554079095785046        1.38720884742522        1.14448458460110     
   4.54069130327445        1.12787077391532        5.09340555099619     
   4.64622989532823        1.55048148657625       0.570690979618541     
  0.648104888240018        1.60217283437093        4.47230657068246     
   2.62532427218769        5.65766416515281        2.95419730266067     
   6.55131556062709        5.28699207116922        6.87158004440676     
   6.92911341416553        5.56607367107482        3.00175265913850     
   2.67540340289808        5.05226746306453        6.73107878555319     
   4.65930278113759        5.40861856067066        1.12566743281992     
  0.671981268825600        5.02892243052552        4.87942225559152     
  0.749075921951964        5.44176197895058       0.905409611859885     
   4.61957805967872        5.65933208832489        4.89612127523672     
   2.62461630743946        3.14687143445048        1.17524229804218     
   6.22233114228477        3.43629507521760        4.73327373267729     
   2.76628332266412        7.20702539952063       0.495855050840044     
   6.90697026198799        7.35986611876059        5.03631639675258     
   6.52973173702279        7.43019470669688       0.600230257393766     
   2.25796780528804        7.27565152218880        5.02125815257097     
   2.90654993066386        3.26824829113863        4.47016315896017     
   6.65201604296238        3.45545377671674        1.34473091336125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.176876456455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.286639572330852      -0.514769766766794       0.961427400724666     
 -4.898686697925032E-002  0.804092450894995      -0.440980593774756     
 -0.276257270139224      -5.345820568247969E-002 -0.841961278353967     
  0.696185398287643      -0.485545098008370       0.693895349392324     
  0.150401376115518      -7.854300920227862E-002 -0.495838837745675     
 -7.417021150717820E-002 -0.491215882666798        1.02448666855301     
 -0.506056782451629      -0.215957255047643       0.256290201120690     
 -6.885839042433516E-002 -0.338533003057782      -0.315248183673012     
  -2.20346796076505       -1.00859949111374      -1.990504649061349E-002
 -0.497853598980799        2.02034408806350      -0.411335937822226     
  0.501350304702886      -0.311909577945907      -0.237414949543999     
  0.633627554933278        1.31198762140944       0.130963332084079     
  -1.35327043099373      -0.264638482764426      -0.835749965894891     
 -0.416675788021256       0.363581745834607        1.07674917892800     
 -8.163666350360874E-002  0.247782808297939       0.831216792897331     
 -1.260611021751933E-002   1.23123670427902      -0.399381941530072     
 -0.534668114983651      -0.141765134005382      -0.850118802735535     
  6.435872700721598E-002 -0.378981102281503      -0.756047808172269     
 -3.712645077696618E-002 -0.509151949076666        1.09795659306812     
 -8.598340374184070E-002  0.414334290986880      -0.463065532560614     
   3.00807615699356      -0.560084998758467       0.392911263185173     
  0.665357858623995       0.104665573306848      -0.188134187860796     
 -0.477246339675271      -0.514566482597347       0.720629801782710     
 -6.468424014284807E-002 -6.528431673729031E-002  0.174627991507950     
  6.302386682307964E-002 -0.345130277717655       -1.73809333813585     
 -0.231072810560742      -0.459333049919634       0.290491251371733     
 -0.849916804553159       0.271376252954011      -0.104981017949168     
  0.402079664690046      -0.599128512796810       0.280889824954234     
  0.489454402814084      -0.497149408348968       4.736339822453569E-002
  0.559716549166847      -0.465311312761452       0.142156423527976     
  4.295663189602067E-002 -0.372472957757078      -0.245812466744473     
  6.169399495613949E-002 -0.247304220857624      -0.476522397119896     
 -0.114238805114007        3.00820964630894      -2.618315909479854E-002
 -0.127034543558703      -0.697616537768157       7.589639274200138E-002
 -0.504093682014922       0.166275226025790       0.347355617776783     
 -0.378629598041662      -0.463803559068438      -3.080599440252452E-002
  0.122754074876574      -0.257373488522358       0.466299938880672     
  0.731299959128435       -1.17582556540940       0.107219858955868     
  0.189791524986317       0.605561928795024       0.250695378879352     
  0.273297371601136       0.977258816555746      -0.494515133546256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.15605367777352       -1.68190606879384        3.56917892095352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.1674492917485       -1.20096794210107       -7.36602024682521     
**************************************************
     Configuration num.    266
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.692208084021062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83094735642291      -0.122346201275906      -4.788629977355162E-002
  1.969826255762917E-012   7.84354999499136      -2.118348874451399E-002
 -4.741421607790932E-012  6.404604688527819E-012   7.82389723940677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.659609401967591        3.34079359346328        3.13427477220980     
   4.59601639132898        3.21467126106613        6.57289252491126     
  0.678886604586948        7.29358130120398        2.62256330924797     
   4.68005083718573        6.93195943595829        6.59500134565266     
   4.56796014351827        6.99882310308110        2.70576096504273     
  0.799732746848834        7.15113373338541        6.82868924490874     
   4.53592910358635        3.11727556224529        2.84904894907182     
  0.704968777845851        3.28369356051317        6.87546778051221     
   6.53041213924693        1.21974267664906       0.857928531624680     
   2.70380445751626        1.21717140189332        4.93146384394404     
   2.66690709223830        1.28158350593345       0.934918070752000     
   6.61405766282587        1.10281866249989        4.82164658551963     
   6.53709530358121        5.07383192683941       0.864039011438078     
   2.59744364576054        5.20936038966793        4.78707918091000     
   2.60332724651662        5.15956621024312       0.896953896417396     
   6.61906053438149        5.13965114772462        4.68675703916455     
   6.52301417653558       0.757648223984807        2.77026000873252     
   2.60127834484087        1.38850369545468        6.83957375417151     
   2.80610448945726       0.913380821884263        2.88449584886076     
   6.70878446655482        1.51779081116170        6.74311623428874     
  0.794554746791330       0.892815388325479       0.923352332498991     
   4.66871701087156        1.03321427676476        5.02940819657520     
   4.67128516147756        1.48703188163045       0.927102555617744     
  0.767329613814988        1.31345514373314        4.66085736728493     
   2.34805381562545        5.36764285486109        2.80313189936207     
   6.37803075695181        4.86564810006591        6.75420745307300     
   6.98345054909157        5.22607736454657        2.76900937813639     
   2.91740768066698        4.94656323348720        6.81055703626789     
   4.62769166480785        4.98508540560123        1.17172423852958     
  0.693925290270015        5.00426679657148        5.15196893098646     
  0.709066606697890        5.29191146401124       0.634207611141718     
   4.62241209602207        5.26991640444850        4.52580145765617     
   2.29589423569699        3.29588322345132        1.05809051607413     
   6.34630491846127        3.11889343206667        4.58254188389542     
   2.79069532898017        7.20630048524642       0.742754582359397     
   6.73746384083325        6.95725840771626        4.99814692106825     
   6.49917932317676        7.05497554240638       0.646340783518038     
   2.46964140609562        7.12956779676397        4.96438374661379     
   2.75880930065010        3.19572500929180        4.57926906558162     
   6.87650928739331        3.16942799217087        1.04733783260058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.617134496693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.924122705078640E-002 -0.383459731378157      -0.888981073345460     
  0.408759080385177      -0.559027714689531       0.167459455635091     
  0.339547590070988      -0.885602374521690        1.42977615882907     
 -0.114406001581941       2.476588683749994E-003  0.508092562957125     
  5.776539982589292E-002  0.359659075090837       6.374357427598147E-002
 -0.426590299027746       3.185698254623698E-002 -0.225770768645779     
  0.171291503739566      -2.780425671148814E-002  4.834674711936691E-002
 -7.761145114893581E-002 -0.166352690024635       0.201850606295493     
   1.46427979489812      -0.338051905684101      -5.335572782827726E-002
 -0.446119590548212      -0.170598637176624       -1.85303862711530     
  0.666746570518538       0.732094715571275       0.124184782794574     
  0.147227853689050       0.156099885662677      -0.771591677811446     
   1.36145738866256       0.149533453384458      -4.769526455673726E-002
  0.758692501035542      -0.489410297138372      -0.180759205760226     
  0.755621319839451       0.610896259919155       0.437173972931108     
 -0.527040118206672       -1.76703690368158       0.947105286049824     
 -0.300557695198828       0.518479715421072        1.08810299115078     
 -3.840844131654412E-002  0.542666854100033      -0.236025158989776     
  0.143383750417373       0.739677970077938       0.355993826607243     
  2.047099220414744E-002 -0.238607480301224       4.969337882247527E-002
  -1.62337141962086        1.31250947260430      -0.625473897694843     
 -0.199545252334315      -9.014344428475235E-002 -0.142475511291024     
 -0.943206078724597       0.389114286051272      -0.382188657286273     
 -0.730692740324066       0.398815455604431       0.229348639190400     
  4.387430427554563E-002  8.515625207453352E-002   1.16778493367938     
 -0.436613182076145       0.150572011740605      -0.850211123658151     
 -0.402808006824608       0.190486308793560       0.679105532503345     
  0.114070006287397       0.351512710671695       -1.19876601577605     
 -0.762002951946506      -0.145950691340283      -2.191217611481548E-002
  4.156673344653726E-002 -5.233312495161120E-002 -0.217004225811014     
 -0.581957941766079       0.669698575557828      -0.362787478860378     
 -0.216702340879207       0.167396618082880      -6.280531214861129E-002
  0.379562365014524       -1.68721492243891       0.450223238791735     
  0.324861610845369      -0.187459097326809      -0.349260363437020     
  0.811764160512357       -1.45922652994428      -0.409610261382664     
  0.143498933134618        2.06689392696123       0.295975769062029     
 -0.595867850312137       0.182020213395841      -0.421568979473153     
  0.260477853926041      -0.246385115614395       0.415498993466569     
  0.228315682890323       7.597723324521906E-002  0.259068393574695     
 -0.310401178453043      -0.987038563093272       0.381516038138228     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.90943020803983        3.57076279563527       -1.23616020782757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5014461571327       0.568263037698754        1.20988483065147     
**************************************************
     Configuration num.    267
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.692208084021062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83440191360464      -0.135340002951277      -4.664766887323489E-002
  1.971720775163488E-012   7.84853643196884      -2.438483491241769E-002
 -4.733662209563367E-012  6.392701930108606E-012   7.81670150464062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.653922379338888        3.34298234455216        3.14026373179750     
   4.58929398981104        3.20913662463080        6.55578068982043     
  0.678492008139507        7.30422546141222        2.62828059400511     
   4.68993242484243        6.93216273637250        6.58702609594011     
   4.56262059717796        6.99282657865744        2.69371719402814     
  0.795412016142839        7.15927819365850        6.81017912795976     
   4.53396523729045        3.10983348695140        2.83191124296288     
  0.715154905357361        3.30199944296411        6.85553528948519     
   6.53964401296688        1.21832179334642       0.861311003417773     
   2.70045859769937        1.22103360705849        4.92463337567169     
   2.67431844584802        1.28488990190923       0.944352656238378     
   6.61835684619809        1.08251551410999        4.81869704072377     
   6.56021399925661        5.08126821455796       0.862826436499747     
   2.60287405865980        5.18934217344862        4.77701451866125     
   2.61942141767256        5.15429401192437       0.896093296065703     
   6.62657321486400        5.11300232576683        4.68379803870278     
   6.53629542969294       0.759011956692315        2.77597828248919     
   2.59515830247721        1.35845773338020        6.86226318584766     
   2.76254865013582       0.927330103015824        2.87016138674270     
   6.67693446284075        1.49982675436354        6.74704085269417     
  0.802279929317660       0.884380505385723       0.929685426719804     
   4.68201937237406        1.01253312978329        5.03942861570546     
   4.67734461026529        1.47306475248300       0.959542453120481     
  0.795562648455906        1.31893085426788        4.68905511407608     
   2.32830278147996        5.37232799875128        2.80493637750910     
   6.38039664014466        4.85123540603673        6.75399141810549     
   6.98574296078180        5.18873354763950        2.77850933319722     
   2.93302608569397        4.96592594300383        6.75404864013767     
   4.60863368278162        4.94565805307476        1.11907049931326     
  0.674062584002374        4.92611679271372        5.12268710763912     
  0.684058489428410        5.30914522091204       0.621961928148256     
   4.60205324716546        5.23923730912657        4.53488741195764     
   2.28529409874640        3.23397467383495        1.04782037168672     
   6.34876420569799        3.09523205997386        4.58234191745703     
   2.76793655648649        7.21206325178527       0.733318927485111     
   6.74594309948653        6.96244492188650        5.05174390417964     
   6.52701380176028        7.05549041517752       0.688479516712013     
   2.47497818018290        7.14628787954615        4.96871609292696     
   2.78691196855867        3.17751555484481        4.57051704216947     
   6.88472272595934        3.16453172148459        1.01735418848110     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.618720073344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132415644927170      -0.574996464436523       -1.04894308382922     
  0.488003558893587      -0.530818104558661       0.237603694327989     
  0.309635793158094      -0.973886691417016        1.39063855299364     
 -0.194418909337623      -4.087091329754293E-002  0.548107982514856     
  1.870475195832399E-002  0.355976628951337       9.673042849891507E-002
 -0.279473379817509       5.464066440996716E-002 -9.964556726901504E-002
  0.286444868976181       4.403359332309048E-002  0.118539599341147     
 -0.223242376419730      -0.488065168723071       0.434187106557179     
   1.47064946768935      -0.403629667970646      -2.049415029646564E-002
 -1.888120382889724E-002 -0.393648518588907       -1.46321054906614     
  0.512542707582871       0.403544381186919       8.709175213053996E-002
  0.336768995933211       0.544387996350785      -0.574159432122190     
  0.797919465561213      -0.195983617248757      -3.295528591707513E-003
  0.511003896665356      -1.444278222646450E-002 -0.136746140418401     
 -6.250605038440618E-003  0.167388469585931       6.090922878043663E-002
 -0.882798415699364       -1.24513877379528        1.24049717977588     
 -0.279582356729698       0.511362603654683        1.28418000874511     
  0.117878760995074       0.615996483680809       -1.05908458935729     
  0.389475311776307       0.631583000666280       0.803346414914216     
  0.200693474970426      -0.231677381450258      -0.148855318202139     
  -1.69332755357255        1.41383637467456      -0.715404465512077     
 -0.400397436222102      -9.358933308415728E-002 -0.253663172316210     
  -1.01488732339468       0.281081413476020      -0.436072661042247     
  -1.39799506148123       0.421571719034870       0.114086516493913     
  0.169746953625777      -4.375966053333568E-002  0.803787355066158     
 -0.413285213387194       0.233220991945666      -0.900203374856568     
 -0.470312919606145       0.373119922188724       0.429675829537449     
 -0.129428357298000       0.245252213039100      -0.334457823291007     
 -0.255717253925369       3.613748499572494E-002  0.171592459802008     
  0.418223517030240       0.423517257631975      -0.332965180895930     
  0.186574292642873       0.517392484175664      -0.295720442804150     
  0.231292719041046       0.313934058593414      -0.210605604310258     
  0.437554167085866      -0.371973040605828       0.436788826625814     
  0.218992140335099      -0.129235084303165      -0.411692907932510     
  0.997487806590057       -1.76477772855132      -0.285479714045763     
  0.110249551874214        1.22130238661480      -1.731669314233983E-002
 -0.754699325380555       0.126692856143270      -0.480892515350317     
  0.229773783744313      -0.833803914674766       0.262270058071245     
  0.117821737158578       0.288522375126081       0.192101054252995     
 -0.276579228111385      -0.891663171913660       0.517318566637488     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.760016336030084       0.450979656487987        2.25892649489624     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.64235630688425       -2.22293329277541        2.13412848198291     
**************************************************
     Configuration num.    268
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.732714117496666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83772233553804      -0.149481378005844      -4.620512977397649E-002
  1.975511664090308E-012   7.85352990069535      -2.861159113829776E-002
 -4.725114427193660E-012  6.387100591803589E-012   7.80889675958123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.649848463868196        3.34444320979817        3.14231822909726     
   4.58317635371409        3.20157719894326        6.53890081503544     
  0.679134206581870        7.31160472278160        2.63614534195674     
   4.69963221124347        6.93179060151054        6.57856309989280     
   4.55755523564634        6.98679995155822        2.67981547917531     
  0.791284718649791        7.16673779279492        6.78894647484555     
   4.53410351687481        3.10319366110985        2.81346901642478     
  0.724083649661555        3.31986781891640        6.83623927301742     
   6.55247245752622        1.21451804852072       0.864371508942491     
   2.69602438234731        1.22226234056595        4.91429292809406     
   2.68197477690113        1.28722514147998       0.954359147840976     
   6.62333349760063        1.06234542333834        4.81272680033239     
   6.58576390538649        5.08616720715079       0.861174504876273     
   2.61017044846207        5.16965582646238        4.76600875395661     
   2.63571653013913        5.14983372673466       0.893494587909143     
   6.63203575641069        5.08221148750847        4.68206535077160     
   6.54667595978196       0.768412168668799        2.79834262553364     
   2.59199353252267        1.33955480398020        6.86890575397268     
   2.72704852609626       0.949033554443137        2.86687723474037     
   6.64823175366622        1.47446977822210        6.74613202358310     
  0.787664283811667       0.895957961766614       0.923834645112155     
   4.69054613757676       0.990749599794345        5.04321809572834     
   4.66916523294907        1.46329300423675       0.984407895197272     
  0.805683155013667        1.33355454505373        4.71888697517290     
   2.31319781055900        5.37453393886495        2.81654272952395     
   6.37933261391959        4.84414147987812        6.73977682582842     
   6.98086022144605        5.15754592876908        2.79373509946959     
   2.94680389915617        4.98779513949236        6.69182685095642     
   4.58438726869831        4.90473858377997        1.06927953969958     
  0.662107744560928        4.85633485175079        5.08739243390926     
  0.659908790909509        5.33555967853953       0.604604885755375     
   4.58714993605145        5.21277346859045        4.54037886113798     
   2.28298130097413        3.16342579422580        1.04166655441877     
   6.35662516579710        3.06922396673781        4.57526288253686     
   2.76057002463264        7.19054547378598       0.717678589326503     
   6.75795493919599        6.98390721703098        5.10312507711354     
   6.54893632252505        7.05786538382741       0.722484318793719     
   2.48187977605679        7.14795110296531        4.97502631637496     
   2.81659720290155        3.16687519104798        4.56322714091559     
   6.89048472212512        3.14912905694501       0.992473479839205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.550726391084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.170592877879182      -0.766360967470533       -1.22495315468748     
  0.554129443850115      -0.510806415431717       0.313556316893086     
  0.284558459007161      -0.902489792614058        1.18037069071151     
 -0.265061935600547      -6.472241383575343E-002  0.576742712565964     
  6.854495244556024E-003  0.351431608378213       0.128065772691602     
 -0.116520890801917       0.131953126020654       5.472519981086531E-002
  0.391940386339787       0.109405735876812       0.182033921223383     
 -0.320583186392316      -0.797957212140425       0.673490975054846     
   1.22053141339968      -0.493692998317568       4.905855002355863E-002
  0.331702400971645      -0.606031055742289       -1.12480546983062     
  0.209481878633973      -0.421223005182071      -0.219328240975504     
  0.328480757572138       0.947778491892779      -0.295081573541273     
  6.214592255122144E-002 -0.534076978625420      -1.724780463199081E-002
  0.258176763666893       0.294972204992655      -0.211180966081721     
 -0.678139561858433      -9.238460622993044E-002 -0.217828057993091     
  -1.07781203812986      -0.567417822647303        1.60184363025870     
 -0.259926976768345       0.434877550987067        1.11872867438476     
  0.213945281153889       0.621778528128663       -1.36903696582078     
  0.519457707832217       0.462539778022385       0.982116168637961     
  0.305228506106407      -0.204035133412482      -0.220016186860439     
  -1.42919395153665        1.22521704800763      -0.603496976852736     
 -0.566908395482032      -8.139907100312156E-002 -0.386143118413691     
 -0.668326115650349       0.140777587224713      -0.458901562634727     
  -1.65837179554816       0.425389420928868       3.819662012065908E-002
  0.255423899160705      -0.147191886200751       0.236856436496696     
 -0.333071135888910       0.281494965918295      -0.763269555494098     
 -0.533975269967760       0.494727645481624      -4.418044416211364E-002
 -0.293002712457178       5.381464293824605E-002  0.630177058445718     
  0.380248054950818       0.162978921784256       0.348687097862695     
  0.674702957049212       0.842111511941710      -0.325394149959070     
  0.879061815454895       0.302371978672436      -0.186441463455587     
  0.601234585435274       0.439241638757076      -0.402007947259661     
  0.346544032630604        1.02177491322859       0.479080089463965     
  8.593575632097768E-002 -3.129979962384485E-003 -0.443936393144147     
   1.00669834257121       -1.49730913989928      -9.365664512563104E-002
  4.956509168222664E-002  0.139809050891143      -0.377031605340418     
 -0.887123186159077       1.589094730466977E-002 -0.471218774050129     
  0.170940010884286       -1.02188390525422       9.729654879632810E-002
  7.796187464584037E-003  0.391288959298762       0.149379953438411     
 -0.216565020469189      -0.576173346024307       0.611001322056623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.588201981020060       -1.68719856376831        5.33172135619411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.68585845961661       -4.09845651018988        3.21901002892452     
**************************************************
     Configuration num.    269
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.732714117496666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87392147545289      -0.141769979199083      -1.016068828454360E-002
  1.903830263645078E-012   7.84876176582287      -2.001707198776113E-002
 -4.774574688289720E-012  6.345652024153409E-012   7.80149655959276     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.819329709126977        3.08371835169209        2.88555617755736     
   4.71757248399003        2.97429330428754        6.74544571444075     
  0.694708295700335        7.06629102884948        3.10484073004100     
   4.80130496373831        7.05028904635994        6.71856843270868     
   4.69026773240437        7.11318665774525        2.79903755329425     
  0.800259465582754        7.36642746748028        6.73879697808683     
   4.66949931122543        3.08180833882150        2.76123315470163     
  0.779414028229460        3.22070715725017        6.92811114537762     
   6.59482322947072        1.10180740388216       0.948941835466941     
   2.68688358784932        1.23155540183186        4.74509371647819     
   2.71935172156460        1.22589668885225       0.827559060405903     
   6.56884355384715        1.23730024633328        4.80187882351858     
   6.58529482983133        5.11041879337259       0.944740925233101     
   2.69280257890372        5.13656852653011        4.79479720754170     
   2.73236950212009        5.18183822656747       0.887643533744301     
   6.64021612583669        5.16189791795723        4.79464847415895     
   6.79892245421364        1.02901131700239        2.86936156588810     
   2.75790563140530        1.29879260207912        6.68255864976324     
   2.60947128137459       0.899986751099558        2.72030120065945     
   6.50997758857232        1.31694023590376        6.79863003215468     
  0.791057995921718       0.911028305558457       0.915415484658054     
   4.62228927545094       0.809628067338545        4.73041760349897     
   4.69947418436319        1.51199321140985       0.958828214386592     
  0.720310798878545        1.56717805137140        4.95413999186603     
   2.66251146761245        5.43630126904255        2.89853592725544     
   6.41898085708782        4.84237088605868        6.81691229283342     
   6.74422915970667        5.18905278396985        2.90491747693011     
   2.92818744532182        4.76993977482110        6.76423850685839     
   4.70699223233435        5.01430592606984        1.17995592446645     
  0.776313707404014        4.86012515947261        4.93816305712008     
  0.766429213607913        5.41384708492007       0.885941100694057     
   4.65385518851397        5.49196819008803        4.80280556116416     
   2.53114060269253        3.20426507554092        1.04589481193244     
   6.26239074818368        3.19702182877147        4.72882452697988     
   2.86615310253488        7.20439590902991       0.311336042116925     
   6.87776972868095        6.99087916076742        5.14138358551265     
   6.40080771644189        7.03789308494580       0.703051804159014     
   2.41579005297800        7.09793191236485        4.96798001811944     
   2.94949683544866        3.16822712997832        4.38359250832495     
   6.85828863717425        3.15105976678354        1.02180047862892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.469265688374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328757989229402       0.418258597994428      -6.847354562948985E-002
 -0.219851011759473       0.989110000541088      -0.176814309558510     
  0.374629900649032       0.316047040830511      -0.963344110055848     
 -0.519121477702591      -0.167441655757285      -0.663125278782020     
 -0.426961243930866      -0.417064488457162      -1.827841693556218E-002
 -0.203302344893007      -0.721799760954024       0.692751732841215     
  0.393045225993534       0.644013612202580       0.120539951037535     
 -0.395458998713257       0.344650263566004      -0.158419218645669     
   1.60009131547125        1.01980622301898      -0.644753228895332     
  0.259825151866135      -0.629303949669506      -7.695084212267038E-002
 -0.126374625161236      -0.369687699467006       4.643400873253531E-002
  0.835511618482946      -0.656766219481055       0.544475933224249     
   1.80268582059809      -0.245419355002178      -0.532521960142058     
   1.16163695696877       0.114239106305014       0.711960219139380     
 -0.256468084095798       0.562396542885724      -8.531297088650040E-002
 -0.839549765976087       -2.56620070414963        1.55691105141299     
 -0.381888787304554      -0.162164061997862       0.489544724662386     
 -7.981426519117247E-003   1.26436864858978      -0.300645373069463     
  0.322602067831500       0.207049769784750        1.41694554309909     
  0.346094199183910      -0.253357838318805      -0.522590343177323     
  -1.07138149065141       0.650124557627911      -8.065693347033730E-002
  0.368214124317711       0.484945720979648      -0.166000881027715     
 -0.689432312757287      -0.416035922674398       9.859107708205703E-002
 -0.331382031071187      -1.154998441035643E-002 -0.106409400694154     
 -0.203954849789435       0.126098310937211      -0.924722154656082     
  0.279463655682774       0.299711539508398      -0.516573772327001     
  7.595076867587464E-002  0.469795854720987      -0.321619917466702     
 -0.450085705503492       0.240053996437533      -0.436261659895006     
  -1.12836785545858      -7.758733715113715E-002 -0.118514736454246     
 -0.927815316168830       3.467857388793572E-002 -7.774181234914891E-002
 -0.231796011804436      -3.538144915582647E-002 -0.386593775900537     
  0.443636240248709      -4.245493529422033E-002 -0.620082016682062     
 -9.665282735208149E-002  5.473717783330030E-002  0.560116175813667     
 -1.999746974669690E-002 -0.685612736268040      -0.400978958642305     
  0.446978140244967       -1.92045453554923        1.25848389050655     
  0.208892109752450        1.86529886981591      -0.646092008580000     
  7.555000786920861E-002  2.092713395539787E-003  0.590603602935915     
 -0.195194458375967      -0.133787854705515      -4.897255266923812E-002
 -0.187732546691469       0.105815889508059       0.508832399056942     
  0.244403720140802      -0.692324228587534       0.469162721419915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.49162749623030       -13.5633133116841        4.22251928916183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4966864773702        6.99047554019077       -1.53339221703169     
**************************************************
     Configuration num.    270
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.732714117496666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87392460412924      -0.127290101525171      -8.626617339660629E-003
  1.896958327872958E-012   7.83908954027485      -1.750936489171631E-002
 -4.773345776941548E-012  6.349621413523958E-012   7.80541142713389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.840910776340197        3.07530303832995        2.88857301788554     
   4.72576982855413        2.98183278653367        6.76565322273960     
  0.698031872108488        7.04522144737393        3.11395923038715     
   4.80066232394167        7.05638037476930        6.71760185505303     
   4.70428783477045        7.11500145672851        2.81396878449213     
  0.792049920450634        7.35679240224688        6.75563373935164     
   4.67955648782515        3.08923106810049        2.77553429013167     
  0.773658964290771        3.21017865276331        6.93664975046644     
   6.59900779076968        1.10428122560394       0.936931607722236     
   2.68535998126364        1.24379636142693        4.73566966590947     
   2.70742022693299        1.22219336616012       0.826988627966278     
   6.58408476894483        1.25965526370620        4.79791196285829     
   6.59083235182697        5.11253225805299       0.937628186776247     
   2.69269628083075        5.13601029889301        4.81285384926252     
   2.72179003432001        5.18743699836058       0.892398110691459     
   6.65018677121065        5.17404429498161        4.80601483221419     
   6.76065179319256        1.05122649563851        2.89022201841422     
   2.75161870637213        1.29543994620687        6.65981347878865     
   2.63338452440953       0.897139897607580        2.74561924368213     
   6.50423188256523        1.31040087025116        6.77969243915711     
  0.810830588604335       0.930579100688627       0.928641965689560     
   4.65342036785013       0.834684011657764        4.75610062151112     
   4.71276382670775        1.46943977082852       0.987103057643144     
  0.743224390266285        1.56290074387656        4.92547154855534     
   2.66939648121658        5.44429295017919        2.92446463940440     
   6.41587101462561        4.87447155884184        6.80992446786870     
   6.74049632926591        5.17537882587526        2.91248576278307     
   2.92066344093660        4.76912998492470        6.72856071459289     
   4.66517099834761        5.03203712048727        1.19286296593739     
  0.753641551734689        4.82145289846920        4.90237436290723     
  0.775097732057954        5.35600591659480       0.905293599449495     
   4.62842313031471        5.55529277291948        4.80634358394277     
   2.52952894406962        3.19973397152589        1.04604721886772     
   6.25627908544146        3.18439644034888        4.72054540643579     
   2.87374459294285        7.24292859935158       0.307446180222490     
   6.85061498768521        6.98117146005160        5.16612997179969     
   6.38671098073323        7.04128422263022       0.739471826228520     
   2.42493543968615        7.10888703780634        4.98137755105966     
   2.92508987094652        3.17666427290865        4.37488465693751     
   6.83755743829864        3.12997212667068        1.00323547973753     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.336323489839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.487360672476682       0.500721460041844      -0.181468114133695     
 -0.266505559994854       0.874065485060110      -0.113179570330372     
  0.368317207731251       0.326400857779157      -0.888156424629713     
 -0.509770655252389      -9.355504137062341E-002 -0.526949377520837     
 -0.472954680027387      -0.362881031383763      -2.008160780216402E-002
 -0.134732292622783      -0.663634339554802       0.528174600949722     
  0.343422842436550       0.575539034464553      -2.557881233547475E-002
 -0.313666478035334       0.353157261733455      -0.228488330700841     
   1.68975361090346        1.09849901629866      -0.237258683920392     
  0.751634444091101      -0.740070386845522       2.757282241280205E-002
  0.463995253969572       8.457745950030010E-002  0.228764239327606     
  0.620596421553590      -0.879489564632394       0.697035668888152     
   1.16318053888701      -0.361552177634523      -0.140452375885208     
  0.953957768836335       0.301343622534006       0.360081118711424     
 -1.154525662062336E-002  0.378601844941221      -0.264369181770953     
  -1.14710993047288       -3.03489410038892        1.32042694390456     
 -9.897957950159300E-002 -0.276932462988766      -0.191990207756227     
 -3.574593451574213E-003   1.46125905464836       0.259943497112577     
  0.184560899708881       0.233835517917444       0.819760311899216     
  0.488253276084973      -0.231186809172229      -0.123576592130058     
  -1.51374234437434       0.543711987475197      -7.621803696532167E-002
 -6.928216336679797E-002  0.528626668600542      -0.214971873576772     
  -1.02360582522324      -0.216692086137349      -7.152026197499450E-002
 -0.652755813423921      -4.351211715200288E-002 -4.128791088986242E-003
 -0.306458918371619       0.165030203323223       -1.31923099340461     
  0.266771624594198       0.156947466974475      -0.369162435433435     
  3.982030716828238E-002  0.470783366203709      -0.516574305437125     
 -0.539854668512869       0.214129097211734       0.401453637616080     
 -0.140587966191535      -9.483406879481285E-002 -0.295851518443137     
 -0.616521840060326       0.187775789270145       6.412326846276555E-002
 -0.644536715591829       0.183871199620355      -0.436697784141002     
  0.759215742206341      -0.407199413173591      -0.626219179365313     
  2.539996303801658E-002  0.220693247449747       0.490941097455488     
 -4.850588500827319E-002 -0.227376897233686      -0.237918842917985     
  0.302069633673374       -2.75999120859160        1.20429638368466     
  0.533423855510408        2.30601540608816      -0.631666812936808     
  0.172310303295106      -0.201834901733137       0.453099636715788     
 -0.406615657474492      -0.358049430551291       7.845218618991224E-003
  2.289087225269350E-003  0.125998790853555       0.494059302774943     
  0.280625377030044      -0.337219011471036       0.386227826114951     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.95706589839957       -3.55185067445109        5.07113895458745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0362729152400        8.00448851446179      -0.784439033132776     
**************************************************
     Configuration num.    271
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.732714117496666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87534985804883      -0.112580991814286      -7.002489566159700E-003
  1.886279329429725E-012   7.82941845822657      -1.572127895052135E-002
 -4.782545916125243E-012  6.347508274518231E-012   7.80894351233826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.860647091528413        3.06669328011218        2.89083690315641     
   4.73250765080052        2.99236187365731        6.78501675936436     
  0.702264286252247        7.02337543485835        3.12044732103067     
   4.80094679796677        7.06290771495772        6.71293772904012     
   4.71685752354390        7.11568034917167        2.83007018137491     
  0.785176244901800        7.34511430838465        6.77260019452615     
   4.69197063173647        3.09751930297803        2.78822451361428     
  0.767148464855920        3.19979732468064        6.94271957702014     
   6.60721416675413        1.10991111586794       0.923069065378356     
   2.68625114279272        1.25450702163854        4.72521376003997     
   2.69826415455807        1.21859280960359       0.825743995150477     
   6.60249432735635        1.27987144402059        4.79559831755372     
   6.60054717977646        5.11372055286040       0.930403768547556     
   2.69482818790320        5.13580970952156        4.82999222421397     
   2.71198746356765        5.19480275710685       0.896357308465986     
   6.65883591113566        5.17883993736002        4.82084588929947     
   6.71961150763348        1.06680719018877        2.90832359687306     
   2.74928517242958        1.31293478914051        6.64099986862011     
   2.65926424200810       0.893402402902469        2.78340335504523     
   6.51024152561373        1.30222547262390        6.76152966938136     
  0.809319678859619       0.955807738612260       0.939592093957233     
   4.68544555748213       0.864575556548588        4.77504902878365     
   4.70709245917150        1.42315698528972        1.01689660909051     
  0.758614922851136        1.55705025475922        4.89351428818067     
   2.67186475314600        5.45588279138533        2.92916301900754     
   6.42000174981334        4.90734806680839        6.79631451737143     
   6.73993947882542        5.17016949288813        2.91171562502909     
   2.90612283221207        4.77035897307096        6.70304970475091     
   4.61839158908225        5.04983293609401        1.19834620476294     
  0.722599902682642        4.78775854784030        4.86779225068801     
  0.774545249487437        5.30175247624325       0.915323322381193     
   4.61537466869529        5.61132680392266        4.79655342085623     
   2.52970415292800        3.19641977106822        1.05163073756781     
   6.24585641653867        3.16602328288010        4.70655563872269     
   2.88437377265266        7.24657278910626       0.316422631916305     
   6.83245726612528        7.00535318011466        5.18099651122718     
   6.37739350665853        7.04453214656478       0.780980968048896     
   2.43098123355493        7.11488309013581        4.99224221687256     
   2.90209414292748        3.18640090864045        4.37287862123614     
   6.82457804652928        3.10342083956823       0.989678198935311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.293897741281     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.622552667790624       0.591136109580425      -0.306659744608189     
 -0.289794645956354       0.741647340191223      -5.898312903325358E-002
  0.324333277606138       0.335109968120162      -0.818763927775584     
 -0.468479210916493      -2.007133102522360E-002 -0.360157560963040     
 -0.480213326806276      -0.308194217253585      -9.109830878091385E-002
 -8.026701767709328E-002 -0.632831351010450       0.376283765869063     
  0.239051789946673       0.523274952353816      -0.178776938469029     
 -0.206041494193969       0.368117916544024      -0.263653083496916     
   1.44084726975369        1.06321515206814       9.241355334930981E-002
   1.11500226398101      -0.752579863700463       0.339236514163052     
  0.832122397425606       0.306498549868889       0.456402468846673     
  0.467463994603959       -1.21017901220445       0.800251093863121     
  0.665078793116435      -0.424222580733981       0.141104871459945     
  0.671523421945435       0.489812328591091      -0.314731161423256     
  7.406713345641215E-002  0.262683095672511      -0.401167340846928     
  -1.30414301537374       -2.71719340369984       0.901000775206820     
  0.138809162666195      -0.335456828198050      -0.746909201386007     
 -3.964147098861128E-002   1.41654340744628       0.810455546940732     
  9.319745298083052E-003  0.247284710708177      -6.748273849490009E-002
  0.536542038489348      -0.125635475597142       0.281877804170197     
  -1.63511884042858       0.407281483316560      -5.569848843933584E-002
 -0.505299829452937       0.513080178079969      -0.215378055091581     
 -0.846781193361928      -3.755243197893136E-002 -0.224267466305315     
 -0.838706059150862      -4.649481165720949E-002  9.829793001317724E-002
 -0.398416664174062       0.145225837654756       -1.26556693792365     
  0.239067000603193       1.059345513541314E-002 -0.134364081706488     
 -3.938092579885329E-002  0.408534672895812      -0.470410972966131     
 -0.514173974804474       0.128685251238236        1.03913389408722     
  0.797085396953881      -0.175913516694771      -0.397621035473166     
 -0.117083093331894       0.296947672996469       0.220849310028650     
 -0.920305196176647       0.351399417291837      -0.486964541293288     
  0.821238205530562      -0.762668508609673      -0.499118952501521     
  9.046967626275057E-002  0.302393149691695       0.416641015201748     
 -5.160202561279007E-002  0.409079458974135      -4.789625349179361E-002
  5.346793865879833E-002  -2.98934201984107        1.07428588027813     
  0.723983318090123        1.87229130596250      -0.717999522761981     
  0.204511434534306      -0.380520517052341       0.249244228923621     
 -0.541612928173127      -0.447760145942729       8.961804831069636E-002
  0.203443600088083       8.237590165470464E-002  0.457931840466560     
  0.257391938986488       9.621595010308577E-002  0.276612024029184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.09487033788572        1.34600558716351        6.45823217987196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.19415808560854        8.19085253465699      -0.102893761739105     
**************************************************
     Configuration num.    272
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.732714117496666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91771742441545      -9.813527013300623E-003  3.186096619302390E-002
  1.969802640177050E-012   7.80389007638240      -0.133599113831441     
 -4.833174117621514E-012  6.447058920756132E-012   7.90983481159478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.708081311548466        3.24693124040149        2.85843562017915     
   4.72580984228002        3.30453618425100        6.73697477442184     
   1.02868437509993        7.24608472794281        2.74545535884087     
   4.71927111947544        7.06890761899861        6.94967932475507     
   4.90382231974904        7.06947341909654        2.82041470879885     
  0.786279662438902        6.84531175861445        6.83920309866629     
   4.79933408764644        3.19253797771048        2.97607875401385     
  0.698996646129993        3.12714729195983        6.60138465102230     
   6.84271384251889        1.26495465770532        1.00868968781229     
   2.77675167527126        1.15188936164894        4.93466463351791     
   2.85536583403703        1.33358590340666       0.975670106495760     
   6.74504253607606        1.19153539215475        4.95386930173985     
   6.85850032101231        5.15396609020521       0.950697793686984     
   2.77081939418497        5.14227252175184        4.87727706784654     
   2.77603305270171        5.15807425149413       0.952321531384332     
   6.77520268553103        5.18688407670693        4.87549448840728     
   6.55051974590677        1.51040806178854        3.00140536665197     
   2.64338206891838        1.50691285751477        6.88152208323482     
   3.03098846055091       0.897629531962238        2.91749563661488     
   7.08616056144867        1.04330032188137        6.93516824049965     
  0.960450454983387        1.30866127468144        1.06436313535354     
   4.81563854477329       0.969082986621520        5.41982103219872     
   4.89983699029837        1.38770456076214       0.782594711684275     
  0.839786597088803        1.51187244782692        4.53301468945402     
   2.95948887022275        5.47532209248009        2.96030916601537     
   6.85322261398117        5.31251929148931        6.86071311213456     
   6.54810165433252        4.97403563525269        2.87834630673577     
   2.65862954099306        5.03425764546004        6.77492930939175     
   4.70869734947509        5.11632793687396       0.642464143034848     
  0.840635596476681        4.74541579567840        4.74102078971176     
  0.881286576021502        5.39338918041981       0.931355848560958     
   4.80347774778975        5.55809433340530        5.08889451366422     
   2.70607841053840        3.38450921978964        1.43876656284468     
   6.46645926743284        3.09069095997815        4.99907750702240     
   2.79524064158913        7.19362616190670       0.668607524133843     
   7.20801330246315        7.08364414357060        4.59289426248167     
   6.72944765374700        7.09316111445250        1.08767344963884     
   2.71689298889149        7.04394973471929        5.15613646243234     
   3.10292063281063        3.13942570928784        4.67831616668008     
   7.02064444543271        3.19373511601128       0.667675283125952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.269429398355     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.661232852760982E-002 -0.105322810736733      -0.230140183768970     
 -3.785478596814996E-002 -0.339437403848308       0.365553841585408     
 -0.271666463978713      -0.192370381427468       6.040407936520663E-002
  0.184903676055212       0.112292803746847       0.220943259156936     
 -2.569606848367022E-002 -3.157178185398260E-002  0.394674005220706     
  0.462433167269398        1.29312061893642      -0.171362962229182     
 -0.259999481867989       0.113620422307284      -0.477993365418059     
  0.292159408948877      -0.232196218549674       0.527018448250430     
 -5.364051233119812E-002  5.721403350042467E-002 -0.694728944415308     
   1.02780759307273       0.962873830075577       0.163499130497314     
  0.428366018672861       0.255594863614786      -0.421478722995087     
  0.269792331714158      -0.687601830980609       0.355747587538827     
  -1.44758284433782      -0.468327135624161      -0.739192194776375     
   1.03164401732235      -0.316838833978846      -0.805740576028256     
   1.03407287524133        1.57374368770390      -0.250169454578716     
 -0.307263553090771      -0.649897262036942      -0.389676676283592     
  3.532892034286773E-002 -0.533374185946851      -0.537454996211397     
 -1.954973665959582E-002  0.422087324615983       0.294123219562381     
  0.365143410167892       0.502306494048618       0.785030128821507     
  0.204990332644462      -0.298344708687583      -0.467920857361294     
  -1.35835117951209      -0.245805514734996       0.605808210907157     
  5.255565118538055E-002  0.295239639018358       -1.26305103457428     
 -0.603061959545743       0.152279567251176       0.165225956648614     
 -2.859065455220962E-002 -0.326693635479937       0.452544539578957     
 -8.790670513342283E-002  0.110089057317736      -0.880878928176027     
  6.290237917830985E-002 -0.228495378632707      -0.332565168616530     
  0.245969010850967      -0.169625115087121       0.476287775477681     
 -0.280710958847228      -0.937965453333637        1.66399772344979     
  0.936889080806208      -0.276006207028256       0.607971295095990     
 -0.187805969394117       0.507556253519630      -8.852283912851632E-003
 -0.857508738625707      -0.226990911363618       0.632481927915686     
  7.680521569258915E-002 -0.698405773061960      -0.732217106453691     
  0.424645796152733       -2.67706061003714      -0.330511842173517     
  4.790653886533896E-002   1.69632873044751       0.464857568010265     
  0.356962452516955      -0.351390343752112      -0.369107513102554     
 -0.260671789497075      -5.774992758636890E-002  0.192758285505799     
  1.075669482784828E-002  0.741674295221085       0.222378609059215     
  -1.06995818621359       0.778047813202957      -0.199520765113208     
 -0.131686044833466       0.234207668724620       0.244408112198493     
 -0.196377201544390       0.244256429701194       0.407419945175091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.2860204027475       -4.21760160500661       -37.7008952394588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.372474822201950        4.12585894173364       -9.44776555950993     
**************************************************
     Configuration num.    273
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.742418485580959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91483676124314      -2.087782837078871E-002  3.446738351509263E-002
  1.976085121160785E-012   7.80359300572383      -0.139839267804648     
 -4.834843348865311E-012  6.441631493412055E-012   7.90263797835548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.704690490974173        3.24024729359394        2.85741565891799     
   4.72234641308311        3.28318917379897        6.72366426274883     
   1.04062527396702        7.25609998812714        2.74400196391238     
   4.72621909897723        7.05207456173798        6.95936533997346     
   4.91665300952805        7.06866308649727        2.81548706334162     
  0.809219006478873        6.85547177488923        6.81013218600606     
   4.79047908573747        3.16710197440544        2.97403488939706     
  0.706526976124568        3.10680749957928        6.59045241877270     
   6.84589490842504        1.25446762460355        1.00586746499931     
   2.77222394587632        1.14983525492794        4.93804523830305     
   2.85307137585369        1.35041132731541       0.986465716835337     
   6.74455842491229        1.18494592635008        4.95882306423506     
   6.85328566396129        5.14043149726272       0.948853261212488     
   2.76282111127564        5.14874580293982        4.87592463902931     
   2.77576943086934        5.15407093806870       0.948096784869218     
   6.77437717204654        5.17970188922670        4.87538342023966     
   6.55078554571596        1.50979331080026        2.96518178323950     
   2.62485608367838        1.51026882701613        6.85725077971250     
   3.06135290691939       0.875857590380243        2.88985947857372     
   7.08989647658055        1.04445933214987        6.93600890016166     
  0.941426448948574        1.35035367522585        1.05204966458342     
   4.83575793597803       0.961799358372534        5.38877998941606     
   4.87251530815308        1.35753427376400       0.786412485059970     
  0.852695458271563        1.53151336810067        4.49772588281523     
   2.96691689323272        5.46330469790121        2.94253932609955     
   6.87682499669569        5.32980886061504        6.82252718423892     
   6.54140200639125        4.96908913815436        2.86895430256468     
   2.67856174969755        5.03010313013892        6.79314485665833     
   4.70919500102095        5.07313764683608       0.643734847128172     
  0.810521368563412        4.73530732975951        4.71798866190845     
  0.837795704379077        5.37752748496755       0.968514532316225     
   4.80791574312961        5.55820963671099        5.06436627291872     
   2.68537514885236        3.38399779841168        1.44669094594197     
   6.49887536266194        3.08977588913218        5.01789761085675     
   2.82246190526776        7.16353619061159       0.691013606320218     
   7.22419314465518        7.12327108740879        4.54718747774937     
   6.72456806592127        7.06761776514510        1.10433085292786     
   2.74186045491746        7.05660090771263        5.11498518986598     
   3.09372519477135        3.14219567385758        4.69389581197927     
   7.03889763262055        3.19546345195124       0.671441740548259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.272678045716     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.163700970458528       6.613855706757626E-002 -0.381115761648113     
 -4.479340227972194E-002 -0.306807093371420       0.387947942059982     
 -0.230932201145483      -0.259505978750418      -9.463101392956307E-002
  0.185814668476252       0.164130301102382       7.552007655765416E-002
 -8.600686355960756E-002 -9.636369507258243E-002  0.441515253330454     
  0.455660071214845        1.19666705669253       4.740701702248175E-002
 -0.258993012865533       0.239754597613819      -0.427236499597899     
  0.282532298093252      -5.246270839485698E-002  0.534415441976458     
 -0.209835063364927       5.316181034935780E-002 -0.647529976850027     
   1.18785828089451        1.25040698550817      -0.325785255234804     
  0.217252055038425      -0.191230482447580      -0.606429998337408     
  0.457489820325747      -0.372163819112256      -5.245200597278925E-003
  -1.76301496010508      -0.522444204168064      -0.820054192773217     
  0.998748757012984      -0.488328626696212      -0.914327871648743     
  0.568754016775940        1.47200285364637      -0.211954267078487     
 -0.261534934337905      -0.409656793573538      -0.831210524371964     
  5.951159227096321E-002 -0.481806344270948       8.526396291942064E-002
  1.833829691975966E-002  0.288803259860751       0.540746421238036     
  0.193831319804511       0.717999954368035        1.21820065493475     
  0.168301393040121      -0.427470708549731      -0.678241639486905     
 -0.986083852097199      -0.494907093484535       0.583671867401862     
 -0.208247956860113       0.188905364536740      -0.959895197517205     
 -0.230893724740626       0.278191437642900       4.989331182329072E-002
 -2.333771046219614E-002 -0.546653838731266       0.655989314196275     
 -0.123077079646762       0.104663803552023      -0.504714401862747     
 -4.863901177881718E-003 -0.181656630766781       0.235924994427776     
  0.167370705230401      -0.267990408797713       0.526508024747528     
 -0.394469713828943      -0.794554928424559        1.17557901791824     
  0.955141937388105      -0.219435553679961       0.536546691076408     
  0.308755865945612       0.697312264458034       0.211041199008918     
  0.253818072521489      -5.360193196218665E-002  0.443034666814417     
  2.721609775982211E-002 -0.625069696590050      -0.579806175838118     
  0.535188678378838       -2.75229148148324      -0.403195442869273     
 -0.150410227606806        1.69698088725248       0.338845722313922     
  0.128713562826382       0.147693849116978      -0.528540805681089     
 -0.418217529587980      -0.848436733634911       0.392637631797755     
 -7.559320275270495E-003   1.05964785707442       2.363762338111355E-002
  -1.17234970103040       0.469205532278359      -2.229550550998327E-002
 -6.296664641085521E-002  0.224348237469898       0.138625853508050     
 -0.365121222624577       7.420183689819974E-002  0.296236011607263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.8280487981921       -3.04712677158937       -34.7631037422001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.256311301022406        8.40829379459027       -9.51997549064062     
**************************************************
     Configuration num.    274
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.742418485580959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98697581330181       6.284099222439264E-002  4.188628919827399E-002
  1.032948309798396E-013   7.73446227698973       2.384272282779871E-002
 -4.096109417236959E-012  5.220387035932259E-012   7.80918657625312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.775782610139052        3.21559375034204        3.89082598231569     
   4.93718325714827        3.35339257251421        7.69216115007363     
  0.881315446265988        7.02037763494384        3.66675696595932     
   4.93355423095943        7.22711025408484        7.58518302361078     
   4.82350187396062        7.15546673902101        3.69674884493255     
   1.08468697985113        7.24406950726939        7.65218962143343     
   4.78000493179665        3.30714724420334        3.93957151229393     
  0.815950661926131        3.49943623436815        7.68129911102648     
   6.93653956127607        1.41243024519225        1.76154012143379     
   2.87155291537304        1.36437205297179        5.82984602886109     
   2.89278459421421        1.46414628275115        1.92933485026056     
   6.87202245273228        1.39212524297066        5.70758960217287     
   6.81031233075357        5.25903220334080        1.90067860416894     
   2.74734739870319        5.19583944540685        5.80111012660973     
   2.86243448048199        5.27041052281189        1.85747796469319     
   6.83865181871096        5.26592574442488        5.79043642930826     
   7.16180753008127        1.23541929436192        3.74453398659844     
   3.43993243775085        1.09760974253174        7.73693170112730     
   2.60127235961555        1.38881332445277        3.88544872260777     
   6.62233069668284        1.62244389625097        7.66887168796200     
  0.899759973205556        1.16103254150760        1.61892851881827     
   4.89047865593457        1.05159746957363        5.51054277038091     
   4.98662243252820        1.54067768710386        2.15528105185754     
  0.847270889202140        1.47699335502833        6.10668257876080     
   2.74452841735275        4.94906094804688        3.82762883611355     
   6.72178823679533        4.85307595330025        7.72083466643009     
   6.93296576098995        5.61067165903900        3.88644171284659     
   2.96918439684370        5.61896687161044        7.75865013763520     
   4.77652097780659        4.96643445368785        1.92555805819116     
  0.752934590466694        4.98595731410581        5.76685639897639     
  0.797950512137771        5.37825562367048        1.77986601230123     
   4.89304704554514        5.39487612954775        5.79170368701534     
   2.77083447401438        3.38385037887044        1.54357663434048     
   6.67611345430288        3.31035178019200        5.49619912176941     
   2.96144580100475        7.20641257113283        2.11186727274906     
   7.06496023843993        7.22850393784957        6.01837887468578     
   6.54208082551009        7.15937586925717        1.68035078608594     
   2.66462318917932        7.14167030280670        5.63233753004039     
   2.92129675959485        3.27053770862862        5.87395387361127     
   7.00633745380930        3.36112122183675        2.17544339673731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.492641077642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.269451605535472       2.862971853049239E-002 -0.173878296748370     
  -1.16403889202407      -0.288089074609084       0.314973773600734     
  0.229456990902702       0.702205187811521       0.476861934352037     
   1.00015295956370       -1.24611889038509       3.934138897791801E-002
  0.311839570507722       5.340378927777804E-002  0.388760780845551     
 -0.487025675488713      -9.876885542305083E-002  0.164242276828578     
 -3.112790141959621E-002 -1.474682454241879E-002 -0.564980281806980     
  8.630118984889304E-002 -0.968369848361624       0.580520702007105     
  -1.27473565984850      -9.191084432850842E-002   1.46666669329043     
  0.264891139072679      -0.892749280882718      -0.464768681768620     
  0.969433142858185      -0.925243864093980       -1.32063409786481     
  4.008317018818935E-002 -0.656698440285143       0.458900110167885     
 -0.442185293526814       3.234878205360951E-002 -0.127102871199381     
   1.29021930808981       0.776800137932451      -8.173030223610107E-002
 -0.264347355154549      -0.252296233884939       0.146857674397146     
 -0.600870534465632       0.578395569546467      -1.148316332920133E-002
  0.344909450292854      -0.333771986300981       0.503271815840350     
  -2.25673645462132        1.84941023924523       0.533434919272635     
 -0.263354117094426       0.723982826107143      -0.620989071118726     
  0.167763755320686       1.817363255836445E-002 -0.169758429878109     
  0.473083882379427       0.316020904656626      -0.257027659289835     
 -0.161439582258662       0.708128489378200      -0.262173069864747     
  -1.27818340576633       0.211095286672862       0.168886275920143     
  0.515584481765298       0.578836133596964       2.032194903409363E-002
 -0.105867758761343      -4.387969982054630E-002 -0.265317021392757     
  0.611124126873411       0.706841610584358       0.673896099509277     
 -0.466868629475511      -0.180271765825434      -0.999699399633533     
 -0.325050072546655      -0.429735450486215      -0.520735738522355     
  0.983202336175702       0.274740535251650       0.350194303939580     
   1.60018052646384       3.432262246157119E-002  0.135015241505588     
  0.490949052449996       0.237998598483567      -0.397531549954866     
  -1.30082342893727      -0.113847403659305      -0.382287105250913     
 -0.458752319956401       -1.18199913795031       0.118990795225834     
 -8.561678414950011E-002  0.255351517501901      -7.888242072372884E-002
 -1.456192577175642E-002  0.206548589297463       3.627735690911391E-002
  0.203367371766825      -0.696854620107317       0.313593487109455     
  0.558212381348794       0.772778769221360      -0.325731835149171     
 -0.117839519404562       0.102172023552484      -0.147446257423048     
  0.349981156233082       1.431438500317050E-002  0.654446308369207     
  0.338676933014833      -0.768344918045108      -0.374554615814467     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6928955985154        5.44874771441911       -6.30600490879673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.7586674759387       -3.64547447371593       0.308464593637958     
**************************************************
     Configuration num.    275
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.742418485580959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77251124138035      -0.176897717817291      -1.881403184020987E-002
  1.715301117491318E-013   7.71126664401366       0.112247022448911     
 -4.118496493529113E-012  5.221745272930900E-012   7.87890311625821     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.722136345589425        2.84180508480773        3.44681687513561     
   4.70929024607969        2.56614160126622        7.45806278572542     
  0.751890885285694        6.61842943874385        3.40706511737555     
   4.75127369685076        6.51364024865181        7.41127227799340     
   4.55961897949871        6.57681748176382        3.57375592102706     
  0.729582953107209        6.66871707341717        7.34627807144109     
   4.53510870872477        2.70810088113674        3.66506609415956     
  0.854403380320451        2.70776674685540        7.40155367792754     
   6.60684051160561       0.703098954329882        1.43792068531253     
   2.71846017361897       0.794958190798728        5.37478056662659     
   2.64602664311833       0.706421401941259        1.42277831182041     
   6.67103859364165       0.906507338844981        5.36550242878625     
   6.61074041392984        4.56798865083470        1.47050862312576     
   2.66343398476439        4.63096925244418        5.45449328646288     
   2.77502241077485        4.57697925626377        1.46616465244861     
   6.60437976542197        4.75014834813032        5.40489998507420     
   6.42037204847878       0.894397963760872        3.34618535447605     
   2.38181312170448       0.810927644305301        7.36240163229177     
   2.84580436069188       0.813805528490168        3.43123367349206     
   6.85636435405960       0.650827086693140        7.32611692636028     
  0.857296160607838        1.37497992059969        1.48089859098685     
   4.76342682504263        1.05289847586139        5.47794324953575     
   4.60374660247732       0.303463125253280        1.27670419571603     
  0.799248401911856       0.625267050685774        5.13961996003657     
   2.77862408049447        4.68370987119750        3.50111799321476     
   6.57981181308717        4.62967624039374        7.36490551366692     
   6.77422811966308        4.51541854125750        3.40691270435548     
   2.60692908974967        4.56818427517211        7.43509888047630     
   4.61334434549095        5.02603799335916        1.59635454143422     
  0.781800162395778        5.14630254454051        5.39524269829756     
  0.755708920594595        4.19810413926480        1.49201200393724     
   4.66361684923475        4.39382358379217        5.37992704572934     
   3.24149036444651        2.71785859134908        1.48991248836628     
   6.96180934828827        2.83500174106517        5.40341437532168     
   2.29728452866492        6.52930256209676        1.45877230845694     
   6.29473102225804        6.66010061385745        5.37317949600529     
   6.94293323611099        6.49745807096759        1.59046880047172     
   2.99452259449202        6.57838579729443        5.65586066560468     
   2.37899573941709        2.71502859772797        5.43138797606575     
   6.38433551635069        2.59588957595175        1.27878108750039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.388792034788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230819241453729      -0.280501068192954       0.179602383091411     
 -0.172893238856282       0.416805655766435      -0.486158017793517     
  0.314847107768582       5.841832338504513E-002  0.446854065843290     
 -0.221585197718505      -0.181497980485866      -0.140393655641899     
  0.253568422873430       0.136823267656551      -0.298828857057452     
  0.299318718670900      -0.294929356731078       0.149943343714878     
  0.545282314581638       8.706965602289757E-002  -1.10837652515627     
 -0.685583777775497       0.711640543113326      -0.119146860721027     
  0.163175579228408       0.147433652376856      -0.487848471449890     
 -0.136986080877082       0.232138195057702       0.680825550653976     
   1.49492816236804        1.28526829352700       0.460129064878873     
  0.168690573071091       -1.28999837169316      -0.669598745089999     
 -0.117521972382672      -0.468346938547854      -0.180803275095863     
  0.494436153055434       0.759778356456378       0.638528309751755     
  -2.12237083336178        1.07246614519233       0.489248296271302     
  0.558934766738209       -1.93243771999285      -0.144243321855369     
  0.104507078567962       6.475316442678884E-002  0.919619111603178     
  0.878910789565662       3.059277061940723E-003 -0.330623374726484     
  7.326327983838785E-002 -0.478759280600957      -0.688477077237466     
 -0.334870705973437       4.224958100990112E-002 -0.225875039298674     
  -1.39915088165614      -0.922416909729115        1.06107242382727     
  -1.56557632791739       0.131173883853732       0.681707365139427     
  0.540458037695073       0.429458197044810      -3.618301948152915E-002
 -0.206761855308127      -0.297493684907567      -0.179684797040165     
 -0.401624886350320       5.108486208076812E-002 -0.527991940282564     
 -0.248801300522321       0.467581572861001       4.857788800533186E-003
 -0.538393275983896       0.300728840679966       0.632724879212526     
  0.572274651569707      -3.655669695189404E-002 -0.406218574139127     
   1.74426766948727      -3.206505378953323E-002 -0.294159440384329     
 -1.669097671928507E-002  0.156219480906206       8.067978599959251E-002
  0.619798660152287       0.824007995870140      -0.245746513689861     
 -0.468478378240367       3.921770773903498E-002  0.474264929708589     
 -7.702745049049731E-002 -0.993589912934595       0.137535613580162     
 -0.177113524657904      -0.780215834241482       0.332660431407520     
 -0.192961299288341      -0.397405719674270       0.136423913463522     
 -8.049067878038746E-003  7.614390456367777E-002 -4.445165081504454E-002
 -0.132178709380020      -0.116082614630297      -0.336444114279426     
  0.267248831888829      -3.117494196428616E-002 -0.407291458139369     
  0.409506140207709       0.104996961989303      -0.433662947437966     
 -0.513370068363025       0.940519987453650       0.282692666083044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6920326301249        32.3376384772251        12.6670876414395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.99739019029492       -7.48522776914312      -8.592286587259577E-002
**************************************************
     Configuration num.    276
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.742418485580959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76860294900942      -0.174789913538187      -9.736378950982847E-003
  1.710267694610046E-013   7.71251685207180       0.107704430264620     
 -4.121391065012524E-012  5.221432216325977E-012   7.88383000150342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.745615429270170        2.83911951201107        3.43954066368416     
   4.71778912556723        2.55821051549986        7.44345082765263     
  0.735276927998799        6.62337581267041        3.41061696184101     
   4.73433848760621        6.50372425266160        7.40156283037688     
   4.56156132675755        6.57177136289789        3.57696968125570     
  0.731362716842293        6.64903929153439        7.31984708048590     
   4.51519331230292        2.70554676942242        3.65977570743234     
  0.851127886620002        2.71868203597182        7.41972823802352     
   6.61027495792662       0.704928047180851        1.43372083288855     
   2.72546410240362       0.782569203085235        5.35967357531696     
   2.64561747966045       0.706844550923848        1.43197567602493     
   6.66380859592129       0.903088894948615        5.38213258738605     
   6.60639007299128        4.57405231129639        1.45479993729515     
   2.65415714537884        4.62242544800678        5.47227400084034     
   2.77317905013022        4.56763710729918        1.47427372897697     
   6.60673619714144        4.73336882132616        5.40180931313787     
   6.39792099822730       0.870222144487102        3.34236214136897     
   2.36794141787817       0.847010923561139        7.36015587231373     
   2.86884348630558       0.807618161760739        3.42204613672862     
   6.84182944705124       0.661340051263213        7.36338005991396     
  0.849925170371677        1.39074624935443        1.47212490533753     
   4.72556665984433        1.07070672751851        5.48681098141870     
   4.62898388674415       0.283858481528767        1.31700915908336     
  0.795673631893270       0.650112629271403        5.08873126818992     
   2.80706861370647        4.64246538488228        3.53082992191890     
   6.55491770734578        4.63965400050586        7.36521278199005     
   6.74227493174204        4.51658725924451        3.42900502791795     
   2.58690128450215        4.51803177873287        7.45104491472837     
   4.64117601794983        5.01564841184622        1.59341805691977     
  0.756190660676707        5.16306471187506        5.39068524250208     
  0.751528270475999        4.20364002827015        1.50699615188151     
   4.64684753505886        4.38009034890861        5.37432008533890     
   3.22703051385692        2.69345970912701        1.50268620054811     
   6.95607155429671        2.85163177718065        5.41842309315865     
   2.28295451290432        6.53767711715584        1.47735673763122     
   6.30687120887778        6.66315674776727        5.38699079227381     
   6.97247502946217        6.49041590348646        1.61052489727764     
   3.02377914710637        6.57272896935214        5.60610062693933     
   2.41230610504553        2.74080894458217        5.46397348321078     
   6.35742249399367        2.57624566077206        1.29311460205700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.377638731999     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.607491179190009E-002 -0.305924950880525       0.369010214754980     
 -0.334028454876871       0.485018844556332      -0.345175649404051     
  0.352093134451702       3.692309912952586E-002  0.471258917543011     
 -0.150981025715337      -6.631176793102432E-002 -2.028490421329941E-002
  0.384722495259437       6.149120797495885E-002 -0.343382332472197     
  0.257575063535386       2.074950246429156E-002  0.362824803508592     
  0.778747016491829       8.224781701701242E-002  -1.07699744322177     
 -0.733584903054755       0.601891758159010      -0.299693659763442     
  0.166993961279504      -0.211025580352195      -4.298155120825731E-002
 -0.564675845487333       0.744944417318216       0.974540155647906     
   1.52444113476695        1.29813201968730       0.185049480203322     
 -1.084964756456082E-002  -1.08852802509398      -0.767854313163423     
 -8.123845833721915E-002 -0.712336119273498       0.440246134245001     
  0.649662616885219        1.17566708110364       0.437309801583720     
  -1.75626795359464        1.07866472060117       0.601579263921950     
 -8.875272511051162E-002  -1.36403297768581      -0.108757520495706     
  0.171584261604155       0.103615015596103        1.09438316136079     
  0.943271762363621      -0.395726085598708      -0.300703200806472     
 -6.539304348177660E-002 -0.461931311415658      -0.602380706531541     
 -0.261217610009559      -6.389084487913078E-002 -0.777038061584406     
  -1.19152314077081       -1.07370017607148        1.16661399880519     
 -0.821678271700436      -5.808798092804171E-002  0.675352044433347     
  0.119205099868108       0.319776009585629      -0.325311605031580     
 -9.934201616764081E-002 -0.269752087765339      -1.967868962828209E-002
 -0.561643498777419       0.181798961626376      -0.901030097349093     
 -0.142024149367846       0.414993704098233       0.141534302627032     
 -0.426864327016485       0.241854492036743       6.596667503746870E-002
  0.632680532059801       0.374677317687609      -0.429956011984740     
   1.07677918604297      -9.491435957625685E-002 -0.368754400351159     
  0.588309604068827       8.388454067668155E-002  0.116301499317164     
  0.607558082463927       0.856840947375519      -0.296800641611977     
 -0.217314347864453       6.908001890115213E-002  0.684129263208478     
 -3.829845829618872E-002 -0.688131293789165       3.118722529918480E-002
 -0.144540184370060       -1.32393538746441       0.320508577839680     
 -3.037003933815268E-002 -0.629879765746569      -3.944970433222855E-002
 -5.452270273504194E-002 -2.346057442407174E-002  2.083692326228687E-002
 -0.192196330897643      -3.793959162514270E-002 -0.591827947126312     
 -2.135952920524005E-002  6.116451641970756E-002 -0.162748259487432     
  0.156960408818643      -0.928470481835422      -0.541522627569134     
 -0.467302386303649        1.50126396360200       0.195012406896507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.4586799203087        31.8765362950978        15.6241457909669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.67110507914365       -7.26231911504319       0.812886048371845     
**************************************************
     Configuration num.    277
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.742418485580959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90776866619311       5.849046083096424E-002 -7.131596910780615E-002
  1.024016282406341E-012   7.90946343651392      -9.860731132822106E-002
 -4.036462979375513E-012  5.189769251630173E-012   7.67685374360389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.825945029888842        2.63078445723681        2.99510889895625     
   4.91563464427384        2.60275797231323        6.79719930756089     
  0.696807004289179        6.48440915849252        2.89100031027856     
   4.64742278805177        6.66337875576117        6.49427600377688     
   4.56376407775179        6.50498293435290        2.69724797805144     
  0.661375792071461        6.57170051728046        6.62887312918373     
   4.72748560605175        2.71640871468969        3.35017648486639     
  0.885811973410007        2.55884429215777        6.92186651630660     
   6.75529548799842       0.690345440388403        1.10539311401633     
   2.81379054989649       0.644729986039838        4.95456197485326     
   2.78717352462289       0.535832684576683        1.03085765276257     
   6.73057216328977       0.762573392435482        4.88937446979706     
   6.63260320725462        4.68449381905876       0.999592308378861     
   2.75679340286341        4.63705709045457        4.93922234773615     
   2.79853899803381        4.47752734352312       0.996421391081076     
   6.82626170593094        4.71084984933443        4.76500460521978     
   6.40272830789236       0.480433041488312        2.96295403584239     
   2.40331133501903       0.233347304224843        6.83190451712773     
   2.94429930896407       0.993022230457434        2.93987826732662     
   6.96194412442049       0.889498882809560        6.77778702049879     
  0.840392576737191       0.690016357765588        1.44434051532028     
   4.78113562631909       0.935527765233852        5.06373392312476     
   4.72456116352882       0.498898251351536       0.830258608721537     
  0.767594983486281       0.678790323527788        4.72292995613869     
   3.02575693291180        4.25977353591570        2.94240574709124     
   6.93326524004790        4.41514760011328        6.73334165621522     
   6.38027665891747        4.85516717710347        2.94453267007615     
   2.45472126350867        5.03285771980953        6.82859540465512     
   4.66901810159546        4.70564078780808       0.735389440514720     
  0.842577738506039        4.77651407390876        4.78416255879682     
  0.806132891243853        4.39801396705618        1.24491591710633     
   4.74208019988121        4.62535543492693        5.09504515307245     
   2.94056439148007        2.43922138175807       0.738789676938470     
   7.01089675828002        2.72092100915388        4.66967189830197     
   2.57315071832531        6.48933386266384        1.21769391706278     
   6.66352936190980        6.64251357564816        5.00171920067484     
   6.79331080541896        6.66139824836089       0.879258614669407     
   2.87023943297889        6.58822369951706        4.41803979217618     
   2.78720130382819        2.63530974395229        5.29346052787405     
   6.71448890761074        2.67539630820997        1.05765765396422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.103438186252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.526133016593347      -0.312098226207133       4.219209643029675E-002
  1.188839618024138E-002  0.624453306645801       0.836029547483368     
  0.305836661198310       0.609264348525269      -0.133042337317616     
  0.222977341456005      -0.264060692771254       0.752557903913838     
  0.426653552264557       0.575699031085525       0.226631681010991     
 -0.530528800293936      -2.430726597363077E-002  0.889185024702359     
  0.421101114870118      -0.576190731106044       -1.20614600854744     
 -0.457306234563940       0.210363046351334      -0.143073054822105     
 -0.572775999269707       0.248302578575164       -1.16289511961940     
  -1.38900783016917       0.601949693667203       -1.34641671565966     
 -0.294608167749085       0.759785665816147       0.908230146490873     
  0.786159648278823      -0.753869223288254      -0.949722044295996     
  0.796892552064232       -1.04032672133839      -0.665728043636888     
  0.426485351891226      -0.424571895242550      -0.784736097641095     
  -1.03233544268804       0.577699629949367      -4.928386316932282E-002
  -1.28204550201071      -0.777563025266899        1.98333150660180     
  2.795368252972904E-002  0.162619685335065       0.751491477373845     
  0.860222026892223       0.298665035463909      -0.199610294481499     
  0.503182376946963      -0.389010167538579       0.848705856820707     
  7.275727520507405E-002 -0.125481871074677       0.954897967279661     
 -0.857223924273595       2.817957632084478E-002 -0.291223408890289     
 -0.409114662822376      -0.804257246900473       0.304854451278151     
  0.568710419721051      -0.403958677122854      -0.485288466532143     
  0.817290793698185      -0.585301399924244      -0.138854100013801     
 -0.535418186955945       0.236661932298752       0.374827952661699     
  0.181830905319921       0.272110020289096      -2.428896685372252E-002
  0.320926646311622      -7.880993707026433E-002  -1.04622358521591     
  0.678839170634402      -0.658939536106381      -0.495455121933092     
   1.15974928062236       0.322712846240069      -0.149438537084325     
 -0.502988669911996      -0.146928150754872      -0.731824605204017     
 -0.502716854771181       0.115390184809642       0.347143228174568     
  0.456465681812455      -0.408405709809006       4.997120975187975E-002
 -0.161926382947919        1.60391977947502      -0.331786639606118     
 -0.549294532219800       5.401992313543579E-002 -0.123740022050517     
  0.102834683459122      -0.200495023948010       0.510780989194808     
 -0.338405041384910       0.795992316889037       2.165867427452009E-002
  0.198751177306895      -0.764631927291897      -0.456896026376246     
 -3.947511863990592E-002  0.130779289230825       0.444794164567686     
 -0.136287110793330       0.408815359890230      -3.421141174936983E-002
 -0.282125313420777       9.684577386895724E-002  0.698987559717043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0252004364453       -25.7431227621742        23.8507531764631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.12062131790709        9.50991709085561        10.3759921270969     
**************************************************
     Configuration num.    278
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.735393265114656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91183078357667       5.212165207454949E-002 -8.465117666643872E-002
  1.031885881252692E-012   7.92472569597939      -0.102572786792740     
 -4.039363650673736E-012  5.198205744396532E-012   7.67936434246709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.836635345316242        2.62561476304579        2.96703737587568     
   4.91903103936818        2.60259321194787        6.77896735698098     
  0.681476654830809        6.50604116759528        2.88976195351617     
   4.65050217126351        6.66469128541611        6.47588405464919     
   4.57657340715062        6.50885528015967        2.69024162115741     
  0.647428592230614        6.58077734714187        6.61342648028451     
   4.71708631140476        2.72649795106579        3.35076455952675     
  0.882188982145756        2.55233539139603        6.90833401011144     
   6.77237646420903       0.683238641340652        1.06825454293918     
   2.81020682612118       0.639667315991876        4.94627603565530     
   2.78525064976770       0.536645803289449        1.03127878747010     
   6.73152991355406       0.749682807134342        4.87033151011554     
   6.64604666732866        4.68923487531451       0.990351800895244     
   2.75912304802415        4.62461589574741        4.92984092283992     
   2.78968681783288        4.48286045593178       0.978616451148973     
   6.83089449391606        4.70448765429308        4.76164224500950     
   6.37495339046660       0.475807719232534        2.93666564208508     
   2.41646078080605       0.225551397865041        6.81598839000050     
   2.95538796725313       0.977494816411497        2.94220760070618     
   6.98222236958004       0.907660506069812        6.78013102856888     
  0.865419887930046       0.710593585224915        1.42300903134616     
   4.78540878096980       0.887787929841889        5.05540221016372     
   4.69806763660796       0.471991057533409       0.819201007016808     
  0.774455832051328       0.678783902175942        4.71285556227240     
   2.99256025371684        4.25043407680083        2.91474845920769     
   6.91945117732070        4.37257996917619        6.73657284321267     
   6.38290581339873        4.88897156777676        2.91753204042593     
   2.45668021100858        5.00268633736466        6.76438894645599     
   4.67748719534612        4.67767342275998       0.740238991638566     
  0.833822343774021        4.82419561902237        4.77264058989106     
  0.829178154966160        4.39043904808225        1.23988404896530     
   4.76636842195325        4.60926783717059        5.09006057040306     
   2.90195804233902        2.44910222977644       0.716491296886615     
   6.99478416166408        2.71414928162886        4.67441079106232     
   2.60393634497524        6.48184647252648        1.19407820095924     
   6.68345744924771        6.64531122489502        4.98033623878749     
   6.79754086636433        6.67481042937719       0.835731849971821     
   2.88950335390498        6.59763524999131        4.40025849882258     
   2.78943971325098        2.62567142534434        5.27599023228745     
   6.72597119760311        2.71508993994482        1.03719757303747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.131369293380     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.373390402974928      -0.221052496541964       0.233462247755778     
  4.747881035903140E-003  0.569649894170297       0.878863246286774     
  0.422027080548414       0.535028997011612      -0.168897760090925     
  0.172696105132618      -0.304176672235361       0.762564872264300     
  0.332699232034712       0.624787819273197       0.150578355733799     
 -0.201697654244618      -3.154336171576901E-002  0.957124283859436     
  0.491937680778605      -0.629243110952107       -1.23162951346613     
 -0.427958194896965       0.279776036552074      -0.151733450861802     
 -0.753311991149120       0.515274052869142      -0.589048715697691     
  -1.20426245951267       0.522034168649014       -1.39701961939986     
 -0.240576098978036       0.612860783141924       0.638940051838731     
  0.842716378052644      -0.538879911300892      -0.751624013130342     
  0.592757492776988      -0.998969553116158      -0.882856213679511     
  0.365415310167449      -0.310726154406546       -1.48293644947745     
 -0.693465351040517       0.569497855205918      -0.269231534315782     
  -1.45392250260647      -0.807767829540927        1.62751325764228     
  0.202713946303235       0.177061167509840       0.718715692088020     
  0.735030493680330       0.195084017141732       5.461528870244278E-002
  0.433282501886633      -0.295184194867191       0.670494197830056     
  2.650882090693646E-003 -0.300779636392045       0.380600577693151     
  -1.32185964213035      -0.114341269722664      -0.243786641114959     
 -0.503798125853651      -0.621502638285319       0.341257004337533     
   1.03992627503196      -0.301721327215592      -0.560963187709374     
  0.679614176412819      -0.573572265104869      -0.176486398026187     
 -0.358376697734457       0.241826924916170       0.554786037050880     
  0.337190103019068       0.474465219236328      -0.367500326990001     
  0.520991832723973      -0.162685720330594      -0.451117339541764     
  0.564995875001636      -0.385429455088345       0.701745284487666     
   1.11488327717786       0.381561792016060      -0.192455861245784     
 -0.216774568503990      -0.221270116881022      -0.751235541801906     
 -0.853192922761629       0.286673736142854       0.251122849418432     
  0.127124733853653      -0.396437762878977      -2.444823509236938E-002
  1.970697625427864E-002   1.29690067049906      -0.285718652662692     
 -0.449169675128201       1.771256563835952E-002 -0.299963509567840     
 -5.928964291002203E-002  5.030204647892672E-002  0.439617284732186     
 -0.387189165237100       0.772766802680413       4.039864898218570E-002
  0.232562204157954      -0.768517965321058      -0.443506930389545     
 -0.115712909572580      -3.744288621319743E-003  0.526015418647652     
 -0.102363094493008       0.420455031632385      -5.341537429262584E-002
 -0.269674904672712      -0.544647063756656       0.853168271036066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5700123317301       -32.6116745746124        20.6601696285843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.28433890313568        10.7377191192034        9.21623043545994     
**************************************************
     Configuration num.    279
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.735393265114656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91416484838244       4.459912104475278E-002 -9.645032011797404E-002
  1.034406992905648E-012   7.93945042953467      -0.105161376078650     
 -4.042774581415390E-012  5.200628215101712E-012   7.68264069438869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.846618051276903        2.62076225970136        2.94084889239926     
   4.92139788638213        2.60304003989609        6.76470567296004     
  0.668355925979959        6.52826955320481        2.88874648954340     
   4.65381499093540        6.66508342235639        6.46310045128213     
   4.58851363418111        6.51371917140483        2.68496392714686     
  0.631559081747051        6.58885775528483        6.60204472221202     
   4.70802550864510        2.73414521450090        3.35063893732625     
  0.877197596605666        2.54673513848549        6.89553311976665     
   6.78529418385865       0.675591482435025        1.03192588481730     
   2.80332463100534       0.633194695851775        4.93632020919870     
   2.78250292656183       0.538499526978325        1.03241040867635     
   6.73205389095105       0.735710983680305        4.85138254613714     
   6.66077289180839        4.68887390142788       0.981101043841964     
   2.76182948470261        4.61275281755238        4.91852325860064     
   2.77940474021044        4.48931245975935       0.960493020815933     
   6.83004678762550        4.69552491244903        4.76495872393419     
   6.35045760360112       0.471646436814076        2.92265673831679     
   2.43983508302986       0.221442389328679        6.80051953607052     
   2.96977937035709       0.960756571126314        2.95647476565781     
   6.99939340158713       0.921285834643149        6.79156622239343     
  0.869948957865145       0.726714292945211        1.39577386916448     
   4.78063326135516       0.828373343395731        5.05827277428492     
   4.68808191370898       0.444783067243189       0.800462219021456     
  0.791913683741951       0.669942187436915        4.70279321078528     
   2.95381780664984        4.24460826703417        2.89549029892478     
   6.90591972117994        4.33397625734454        6.74011391604657     
   6.39375921398610        4.91665255805294        2.88415343110084     
   2.46699346867625        4.96521970783228        6.71182879541928     
   4.69774009225140        4.65592417982285       0.746163075881231     
  0.823227503184337        4.86951038430086        4.75031371435383     
  0.841374250998674        4.38733884052844        1.23850474757549     
   4.78975964357918        4.58508176463463        5.08426439907367     
   2.86101390719487        2.47610557516584       0.693528817601704     
   6.96874559147245        2.71137225941668        4.67596666466269     
   2.63190797200398        6.47450530389303        1.17645388835637     
   6.69499329399905        6.65639073686826        4.96025322593664     
   6.80408768632427        6.67601973365226       0.787113441168689     
   2.90416338519872        6.60734557098240        4.39360191549603     
   2.79002353954447        2.62041453017680        5.25675053268154     
   6.72892700105083        2.74448834579384        1.03293691390441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.189017469678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.215126783706562      -0.160249259953611       0.384514223938862     
  3.784948825821178E-003  0.452096916889152       0.908551442239413     
  0.453050100091770       0.469785651785283      -0.210431800002540     
  0.153453191242079      -0.317337359910490       0.782747275365436     
  0.273958301219465       0.676511410608208       8.218122017645615E-002
  0.120285368828189       4.854748070586548E-003  0.988957725946893     
  0.595141404977531      -0.708029488768997       -1.28245273108210     
 -0.401071627397941       0.315775494219422      -0.164071641965752     
  -1.01865926065017       0.494725666331294       0.189921171989178     
 -0.986484040424348       0.369664646303321       -1.38346458759971     
 -0.112615863812854       0.527996820504058       0.428386074504569     
  0.805173637407712      -0.313532534439741      -0.493887602276409     
  0.563590314120675      -0.835242493353503       -1.09916158900168     
  0.291850420799661      -0.111683920833162       -2.11585127435972     
 -0.281561315771010       0.634451153127614      -0.233423208502367     
  -1.59100790593164      -0.711707318028694        1.11342443098067     
  0.376340131174900       0.195885664238691       0.446535073820595     
  0.542665757659507       8.914874474066958E-002  0.321397071604014     
  0.309728159983635      -0.197445778430982       0.279072677956263     
 -2.067289526357220E-002 -0.415199892589993      -0.320432175175253     
  -1.35953968674534      -0.212714129322280      -0.174808246870143     
 -0.404072545885621      -0.338588907592266       0.364761486538888     
   1.14121623816462      -0.160431882866739      -0.540877542511867     
  0.334975169379921      -0.483938700384513      -0.177238985760744     
 -0.149829871509621       0.223077807506611       0.656534893969115     
  0.421710745943262       0.678190176803249      -0.643457694795641     
  0.680045040949781      -0.280115663992666       0.294528303210596     
  0.394242662365544      -0.143003515609664        1.63317256413208     
  0.721594137541249       0.411032368279011      -0.247439540060511     
  0.155942101338426      -0.304424538122421      -0.656625944362535     
  -1.04896555437706       0.421679981540493       0.130105027888223     
 -0.265929344437181      -0.322961275696301      -7.551951563039763E-002
  0.213076778735945       0.696315185950723      -0.175543621363421     
 -0.308816765757025      -0.117102345308386      -0.434249675552973     
 -0.183373731379109       0.360891941227618       0.349361842910948     
 -0.428499759990286       0.563053053515210       6.482181300259926E-002
  0.281453769686653      -0.631402931800866      -0.405380513626368     
 -0.168946446440624      -0.216755771000303       0.540429170926886     
 -6.062999738003791E-002  0.446539124152248      -7.682361778257561E-002
 -0.258882759937290       -1.04963574968848       0.953762349272740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3372707149998       -35.7627786013980        19.2990705417036     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.68662984278093        11.5655464805283        9.09651517381145     
**************************************************
     Configuration num.    280
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.735393265114656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91631374278423       3.808171049241603E-002 -0.106885196545846     
  1.037187667815474E-012   7.95324980357025      -0.104337354060045     
 -4.046230367633773E-012  5.206952740199967E-012   7.68760316112401     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.855654189546140        2.61647306629143        2.91713787214439     
   4.92389978847865        2.60460097835248        6.75591467427977     
  0.657490301058853        6.55029506139253        2.88968331918518     
   4.65735002115131        6.66437085452391        6.45904501360274     
   4.60034972891472        6.52215617966336        2.68430870202741     
  0.616023045514698        6.59593461180259        6.59828583813338     
   4.70061685885709        2.74285545241808        3.34997972622711     
  0.870245915872360        2.54189402523050        6.88552047205036     
   6.79653679803895       0.670898678176640       0.998551806586946     
   2.79478787378835       0.626372778848932        4.92476934267204     
   2.77974508363655       0.541080499829862        1.03474257352734     
   6.73469095776133       0.719771322619680        4.83421043430494     
   6.67788580341233        4.68628853735385       0.972851863075787     
   2.76575939996342        4.60193964692833        4.90596169983685     
   2.76991579508643        4.49721609254413       0.945457607027579     
   6.82495846452105        4.68560083144400        4.77505453746365     
   6.32887447195598       0.471680818849601        2.91677938425081     
   2.47088005213762       0.220318050023767        6.79062777685699     
   2.98753216701976       0.943924536070726        2.97817715555152     
   7.01532898797470       0.930846675892772        6.79848657680904     
  0.852327193221920       0.740417468936068        1.36421432511904     
   4.77272240436926       0.765753926047640        5.07232265449091     
   4.69471482514638       0.417955048807616       0.777474125121641     
  0.813989485044408       0.654379662631988        4.69183870869584     
   2.91501903223300        4.24122116846606        2.88660861766188     
   6.89764018689504        4.30533088737872        6.74268180478173     
   6.41029075352087        4.93788045526007        2.85392482596062     
   2.48429734787416        4.92491574962281        6.69172023455271     
   4.72841406176256        4.63826392075590       0.749161287288933     
  0.818215368054150        4.91160305738110        4.72203577454026     
  0.840102053857866        4.39261616030027        1.24163958231913     
   4.80929834162216        4.55383111793100        5.07610882234798     
   2.82502289828675        2.51548800644347       0.670393715107442     
   6.93805668326428        2.70696757422450        4.67453021755119     
   2.65637804554736        6.47276160906144        1.17107201321682     
   6.70117775664496        6.67650678193320        4.94575521455224     
   6.81637061153342        6.66893504467467       0.740104821346731     
   2.91492293939669        6.61359831590530        4.40224455005420     
   2.79168418328700        2.61950072890492        5.23679833178635     
   6.72519932769306        2.75567531223108        1.04822382620896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.240348091360     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.679519456080488E-002 -9.934412940991209E-002  0.513693632199951     
 -5.799262450085162E-002  0.306904258339231       0.902564391024910     
  0.478333848373155       0.392819292773450      -0.247991198116993     
  0.107995703682474      -0.346265561247508       0.787893094534638     
  0.221097439929959       0.688150905208209       5.454612066502683E-002
  0.476019829968269       2.441290265654182E-002  0.958854814687783     
  0.654100739873827      -0.795636682954476       -1.34349114880983     
 -0.294029699150476       0.367349505713725      -0.210799017835728     
  -1.40220935087756       0.327652613005800       0.936559500308896     
 -0.651954827036804       0.288677863550815       -1.16449107358265     
  8.274714575959863E-002  0.498844341164617       0.242914052779499     
  0.638692467987289      -6.419573520739427E-002 -0.315792979179077     
  0.530933848540094      -0.792503387913281       -1.24962863781503     
  0.129084187193183       0.181613617262423       -2.19360704740487     
  0.100701733823152       0.686046578667659      -0.111212651574365     
  -1.38936618518890      -0.463422867653616       0.585925348769457     
  0.534499928901154       0.169117724801681       0.118211409789317     
  0.275349742533140      -2.479614130613813E-002  0.520799987417260     
  0.161045857356200      -0.107128499840739      -0.280007100895167     
 -5.330866687001271E-002 -0.469264408556226      -0.907119279943372     
 -0.923389615091090      -0.268503941138691      -8.189821397916369E-002
 -0.167553574649725      -4.066229945646535E-002  0.352261997424308     
  0.935716546842553       1.573222201602486E-002 -0.442026243018266     
 -0.122276480315475      -0.364710921825190      -0.169794681998708     
  7.768301248378469E-002  0.233870640218198       0.591575894592102     
  0.545917337839790       0.756039664105410      -0.757388128695263     
  0.708970489855796      -0.279437114118000       0.884228476228379     
  0.208422343149537       5.519876867830334E-002   1.92578650439566     
  0.105056668148546       0.410427707235251      -0.230427099217746     
  0.211841313974195      -0.445215773701533      -0.452562806986571     
  -1.02771543596084       0.510189315635548       1.470634738747399E-002
 -0.515340183318763      -0.185263807679444      -9.112801543007676E-002
  0.379536452347045      -1.748093828315100E-004 -1.699516457015835E-002
 -0.134100971519215      -0.219149425895862      -0.476406492612093     
 -0.282548675841160       0.636663286318720       0.300013917435309     
 -0.444770273060250       0.168407472951202       5.806308955718892E-002
  0.292525037980523      -0.382134479690983      -0.336281815029936     
 -0.164569296308909      -0.304760307182317       0.469957580107119     
 -7.018755869628672E-002  0.232101323770366      -8.355043898503449E-002
 -0.237340815502690       -1.30094564693524       0.946297259627950     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.1065207517968       -41.0997610538016        16.3237616341998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69196968335442        10.7973148467189        10.6730312165222     
**************************************************
     Configuration num.    281
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.735393265114656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91731492875512       3.360007407042789E-002 -0.116186055090903     
  1.043807508500640E-012   7.96527044819118      -0.102385794649303     
 -4.052239346672786E-012  5.211986046117180E-012   7.69380019436628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.862987046264026        2.61077674761546        2.89681855269781     
   4.92511869027690        2.60566819812595        6.75117653891905     
  0.646704833925401        6.57244512217808        2.89263245151137     
   4.66146903368057        6.66228669194712        6.46060590593524     
   4.61208423511739        6.53259694538227        2.68532460689035     
  0.602937781025506        6.60189629779819        6.59897081962438     
   4.69480528024963        2.74952291082536        3.34759667345070     
  0.862172901925123        2.53765122981248        6.87663178265062     
   6.80327850658582       0.668145444159985       0.968316523396250     
   2.78490866010202       0.620769554640494        4.91196432000149     
   2.77802831252308       0.544065199775131        1.03900110215997     
   6.73696660029487       0.704528372801581        4.81906770441728     
   6.69608705848021        4.68291779460222       0.963349135577604     
   2.76975656220731        4.59437570382929        4.89040428790782     
   2.76282024113040        4.50522517220320       0.931487126810943     
   6.81555728696625        4.67548621147106        4.78909943476785     
   6.31276383051329       0.476964367991167        2.91581037901067     
   2.50490839039874       0.222764470280715        6.79122237461706     
   3.00794357045812       0.924968686000043        2.99729655473371     
   7.02857991051262       0.934068240822746        6.79458036138044     
  0.821401684610932       0.751187078052682        1.33215846558958     
   4.76094067091771       0.705505915205887        5.09690085015983     
   4.71717761784135       0.393785271862986       0.750488014910451     
  0.836222622064686       0.633120340262357        4.67679218550304     
   2.88062828835382        4.23928104614780        2.88442996264379     
   6.89881546398633        4.28748937469259        6.73634352397454     
   6.43325524087376        4.95752704841224        2.83699354975373     
   2.50446553226798        4.88720258230826        6.70118971514293     
   4.76013191117426        4.62613462481928       0.750472560181970     
  0.817658249375634        4.94792923392147        4.69039053536879     
  0.826202269353288        4.40519512642537        1.24568832301323     
   4.81796544927766        4.51975071963727        5.06771944744013     
   2.79386790764841        2.55574753102640       0.647258555468263     
   6.90567928053363        2.70364382442651        4.66574333194140     
   2.67931191558604        6.47894119961951        1.17230085484310     
   6.70226200682683        6.69977139203648        4.93825540017771     
   6.83325371619541        6.65835196442093       0.690233564845263     
   2.92330817851292        6.60978898228343        4.42243946871141     
   2.79017648392171        2.62186497805253        5.21788516201592     
   6.71421735531610        2.74719861884437        1.07677695944415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.300982575376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.698218347684903E-002 -1.849352684451189E-002  0.592478997846966     
 -0.131954861091133       0.153872521797232       0.896096230383097     
  0.485057965194770       0.311015611082312      -0.316467262963374     
  3.772358757606545E-002 -0.381416184399213       0.809216163610101     
  0.183544743085284       0.672532574313874       5.562490888703203E-002
  0.804160620607445       3.355417722403314E-002  0.893682031900769     
  0.710570087538128      -0.871644484035812       -1.43472319325972     
 -0.154796660446102       0.415252788195963      -0.255861295287618     
  -1.87264155096167       0.141076029129434        1.41784300741148     
 -0.248953635093284       0.144189159991957      -0.730101801919785     
  0.307943126094976       0.391895202476648       5.725189732736505E-002
  0.436388625933610       0.167094820467895      -0.197801153789811     
  0.470011081415934      -0.853128789651141       -1.26320741202533     
 -0.127792672188426       0.556911240460117       -1.65261407590507     
  0.292522630720267       0.826567245427369       0.145603740713205     
 -0.979336382727489      -0.142904938627653       4.376125026948170E-002
  0.627616179965719       0.102790857559692      -0.206312249939267     
  1.888272465264917E-003 -5.793557020491823E-002  0.482260427807464     
  1.480172543895225E-002 -1.853795317576621E-002 -0.770496079737860     
 -9.970473412965362E-002 -0.477749246668208       -1.20353113088922     
 -0.137228392982781      -0.286482271942197       4.938156345753101E-002
  0.138422440984714       0.265593153844519       0.266479522807185     
  0.527521111837465       0.200629570653994      -0.262391059740816     
 -0.623848417724583      -0.230150018301787      -0.155575364612436     
  0.272303536124695       0.238470431549248       0.473105252869417     
  0.596552817078962       0.719440885589005      -0.538691653617480     
  0.642638653192692      -0.234673088055193        1.04636250406137     
  7.673251389222553E-002  0.120706629183490        1.38144102492781     
 -0.452666345038422       0.400833235253949      -0.197077326795718     
  0.101144467714286      -0.622883364401682      -0.149273353406767     
 -0.794449062693055       0.533735486774969      -6.057852589577527E-002
 -0.627392200933902      -4.035913816067910E-002 -7.070703087784791E-002
  0.488925163195574      -0.611227243348261       0.130730135255066     
  4.801618197712108E-002 -0.310401579485209      -0.454915746844302     
 -0.350187804118016       0.771386021069499       0.287775078283182     
 -0.439449512311156      -0.276648607377038       2.537679337003550E-002
  0.261874421893649      -0.202736440415745      -0.215988760616021     
 -0.132502426602527      -0.256825365030083       0.344787573612160     
 -0.107398211015140      -7.177415104829224E-002 -8.925893535312260E-002
 -0.218706527558902       -1.20179378907118       0.827013585027507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1419128182153       -45.6775135527736        11.7092297147537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46287844397729        9.50568375444772        14.3074640600191     
**************************************************
     Configuration num.    282
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.735393265114656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91677740793023       2.870727889282246E-002 -0.126268173160888     
  1.038570195337415E-012   7.97633892738503      -9.954871231310206E-002
 -4.053909862003329E-012  5.211272371813732E-012   7.70058649850219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.870201325286239        2.60386745048388        2.87995616996525     
   4.92467838954889        2.60619823092846        6.74890069455233     
  0.638115041453380        6.59445060484168        2.89613693305222     
   4.66397465397268        6.65849191503831        6.46425854787185     
   4.62333553955931        6.54461089170152        2.68587603020650     
  0.591776681400677        6.60786208382306        6.60301862901597     
   4.69055856867249        2.75314806962670        3.34156064365493     
  0.853828998722403        2.53373753475101        6.86805357237524     
   6.80372055461644       0.664489189641927       0.940134153519863     
   2.77250562425870       0.615777503561042        4.89844604258368     
   2.77553639751438       0.546903409169504        1.04101851885818     
   6.74019847715228       0.687288730441205        4.80222014772260     
   6.71510958459917        4.67678864781793       0.950123913174801     
   2.77362829829776        4.58908511675652        4.87141131006890     
   2.75774423356174        4.51471132805410       0.918543258489136     
   6.80328716055876        4.66321444643482        4.80470644254305     
   6.30528941636936       0.486513422271157        2.91047846608712     
   2.53703058417891       0.225372406337683        6.80126908117050     
   3.02832577785826       0.904509186233822        3.00800520800223     
   7.03430433514215       0.929933901947087        6.77718435007404     
  0.788871246281548       0.754954702203592        1.30001378795019     
   4.74849711740594       0.650792023305286        5.12244257457148     
   4.74774296983345       0.374507108041426       0.717586013982973     
  0.846864328580846       0.605985389304258        4.65705920901037     
   2.85099621972085        4.23929995361311        2.88647958609203     
   6.90742342302849        4.28183154452198        6.72336431164447     
   6.46328387767510        4.97115722454389        2.83327120127760     
   2.52675579800501        4.84981140040065        6.73483421084822     
   4.78448672280891        4.61695876655576       0.747997839378432     
  0.817701755917744        4.97117450531742        4.65648145349720     
  0.803118446129272        4.42465910054774        1.24552955268072     
   4.81493700966416        4.48318936432296        5.05798117396278     
   2.76757850154966        2.58762976922969       0.626680956278098     
   6.87191848662633        2.69387246049439        4.64709720083031     
   2.69770407905323        6.49239819320609        1.17934039863575     
   6.69796045140947        6.71390015180153        4.93311047554960     
   6.85728104314048        6.64306007454229       0.637384427227073     
   2.92657361273460        6.60158683935576        4.45074703861365     
   2.78236717856287        2.62233304447051        5.19742354059319     
   6.69820730486879        2.71851096703686        1.11780895174493     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.321166931968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157528117931941       7.698325545025082E-002  0.621465421847200     
 -0.206346194211229       2.357188119290953E-003  0.877358353451429     
  0.460207799026940       0.197699768308864      -0.404780882230190     
 -1.669484602836242E-002 -0.430476215593607       0.828282010399580     
  0.188919841899355       0.617273769245527       9.059630089874217E-002
   1.07263991070057       1.046834785714852E-002  0.775712947314948     
  0.774099090383318      -0.926465653833325       -1.54549215268592     
 -2.125977622688575E-002  0.443665606296500      -0.294173206208670     
  -2.29373205261829      -2.927952141780964E-002   1.57496980979978     
  0.154406148631930      -4.068056093571321E-002 -0.196520243467872     
  0.511298186535308       0.248543878266798      -0.108040342896073     
  0.174173433742624       0.329937957751690      -0.111442440228682     
  0.315372129648111      -0.948503316879083       -1.05248772072800     
 -0.461768897098665       0.862954677692340      -0.755338569075563     
  0.359672747577961       0.926955073575534       0.604762434607750     
 -0.543350985013469       0.149432870153540      -0.593533917899512     
  0.636953896284871      -2.756613192729315E-002 -0.430078347610587     
 -0.251762316839734      -8.871258748817300E-003  0.219940643586495     
 -9.801358639564467E-002  5.407914329482594E-002  -1.09207877694782     
 -0.124588587036369      -0.449266849391169       -1.21057983725263     
  0.709651726305258      -0.267960010905894       0.209765921950216     
  0.382407153696329       0.552575863005597       0.119410305648295     
  9.681360139746487E-002  0.345872671436806      -3.161742797507883E-002
 -0.954088866986556      -9.963973580415264E-002 -0.129976049679396     
  0.431686825700058       0.251764369948847       0.344480234079397     
  0.563521426841815       0.582345642384303      -0.103625921369011     
  0.472518270294650      -0.187259751181363       0.825034428625987     
 -4.576780222883627E-002  0.191116542528768       0.158863177634045     
 -0.854280537970750       0.376698021771926      -0.146124930747252     
 -3.053383156189551E-002 -0.776355874405737       0.223034215404384     
 -0.349616513702899       0.456914978836800      -9.236422023271534E-002
 -0.592831690263676       0.111524238073673      -1.724847328050393E-002
  0.539153394645315       -1.03362470404107       0.269747018114053     
  0.224817468911487      -0.317088599471511      -0.361072358299754     
 -0.383412501959206       0.760739148272320       0.294889960642791     
 -0.419000365535280      -0.615782602360019      -4.750399561717628E-003
  0.167907729957573      -4.817726559221416E-002 -5.286396905095559E-002
 -6.065247989896864E-002 -0.156434468493846       0.182371337692223     
 -0.153118805198531      -0.352650766248582      -8.815094955412853E-002
 -0.217959969056866      -0.834871225814818       0.601239996486739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.0285057651394       -48.3354270502978        6.06066967735819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.24089964271839        7.71629249753235        18.9154307542316     
**************************************************
     Configuration num.    283
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.766014785288719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91559158141117       2.390147172789144E-002 -0.136393250211262     
  1.041168948604273E-012   7.98662739749138      -9.519369087036811E-002
 -4.058201039500678E-012  5.225323735151193E-012   7.70873762324448     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.877229284443888        2.59652028159772        2.86579660129863     
   4.92137023420322        2.60646431459760        6.75161197453688     
  0.629791782443135        6.61444741049092        2.90016841620373     
   4.66521632243530        6.65310673965907        6.47211536733526     
   4.63417430649202        6.55933318893273        2.68748804093684     
  0.583587812889402        6.61384444842527        6.61000397963271     
   4.68984351869724        2.75530989587081        3.33358457520498     
  0.845094667312327        2.52923815045244        6.85934416065271     
   6.79843165452328       0.658840638291559       0.914761331367305     
   2.75948966812973       0.610240714484066        4.88660081119634     
   2.77370476677347       0.552172923613114        1.04220605643398     
   6.74426889883771       0.670376181680104        4.78671302091867     
   6.73561604615287        4.66747269340120       0.935752219504333     
   2.77623596303828        4.58590713912394        4.85196407323857     
   2.75431086154040        4.52549139101333       0.906309585968286     
   6.78892886573011        4.65025673764294        4.82161694547006     
   6.30727743363821       0.497919670547262        2.89925657227236     
   2.56520580816418       0.227791208023455        6.81509061142349     
   3.04376493363130       0.886849586090950        3.00721860862338     
   7.03857366899925       0.919193125440690        6.74516025553517     
  0.767035447477174       0.754402196149185        1.26842184236113     
   4.74023795034971       0.606064181979334        5.15297287931187     
   4.77955764461471       0.364295278855109       0.681048072846670     
  0.843189443881152       0.573481190827831        4.63783938941211     
   2.82710621493241        4.23968933074710        2.89258258440270     
   6.92436627523303        4.28603324165258        6.71063621671466     
   6.50113986665253        4.97927141205157        2.84324634378073     
   2.54791227266964        4.81539978117148        6.77223071242420     
   4.79493086787122        4.61322458336815       0.745318631216787     
  0.815511020391585        4.97742104153219        4.62642299890541     
  0.776076362544767        4.45081336774852        1.24569920144852     
   4.80184725385151        4.44863647291354        5.04599646119159     
   2.75160991360663        2.60733508450904       0.612019825674631     
   6.83923731258484        2.68138800281127        4.62318022983899     
   2.70709986332036        6.51532490704348        1.19148411511572     
   6.68718947297321        6.71453846281614        4.92824763960652     
   6.88339130146761        6.62642545565173       0.586553338644125     
   2.93227230489564        6.59072093419721        4.48349810836038     
   2.76915151031452        2.61584692825533        5.17263286519119     
   6.67957863071309        2.67675125346285        1.16609205941354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.257401214185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263096446611407       0.154225354258899       0.637682203981518     
 -0.283319443138794      -0.144241834293156       0.839124347776937     
  0.435448753056575       7.640754117757351E-002 -0.486104651097161     
 -6.370562421719858E-002 -0.470056501588225       0.841062918612836     
  0.219238726513737       0.521513047570321       0.130104104953961     
   1.27813845711076       5.066453704070041E-003  0.610783948446700     
  0.785319184916142      -0.995326002607176       -1.67215601491471     
  0.153019167603426       0.435420953841959      -0.309857445205169     
  -2.44903556063675      -0.136082371389094        1.44718837469040     
  0.518836396336255      -0.224068676030340       0.223389433024684     
  0.615173698802906       0.123646449345442      -0.314631883442296     
 -0.112496539382758       0.363281338380921      -0.105613009530087     
 -7.704725062484118E-002 -0.960976332348268      -0.701760201084912     
 -0.779063539455226       0.968133313850266       2.705565528031993E-002
  0.387472992590378       0.931455646666168        1.28824999262108     
 -0.184738832117284       0.375432374783933       -1.28137755500424     
  0.575778389425133      -0.204631684934799      -0.553948616375054     
 -0.454327960734911       7.174371338420985E-002 -8.536467744188181E-002
 -0.152157332005830       8.292506509056576E-002  -1.13367496556605     
 -0.141370167843725      -0.416207636331988      -0.817182251987979     
   1.30445443487926      -0.237654555701205       0.332323221955466     
  0.474843137475533       0.818402915881304      -0.102448071318600     
 -0.252285667542558       0.429619466014734       0.189616079070389     
  -1.01211787551376       2.852722453687480E-002 -0.108689523726279     
  0.532966370571797       0.277432370685889       0.152890349122693     
  0.454932627137078       0.395618785182486       0.400774695229718     
  0.201802066711450      -0.164429997251455       0.356284461557974     
 -0.165010579494901       0.328937450902038       -1.11371958999865     
 -0.969197588096273       0.351100946930860      -8.768042030603389E-002
 -0.114480978211574      -0.858820910561959       0.564951219030532     
  0.241283400537963       0.290286029932912      -0.106245804823200     
 -0.417631257431013       0.258573195958262       8.185550104012636E-002
  0.519995269399943       -1.22789906670058       0.365486456409931     
  0.374197033623492      -0.273096720299759      -0.214025699893573     
 -0.378620861800963       0.598380036226413       0.290321788130507     
 -0.377650873631407      -0.761836066799430      -1.759865625291259E-002
  4.693891003551626E-003  5.053871482599471E-002  0.157339894695007     
 -5.114965158082767E-003 -5.079023504028617E-002  2.261242122165723E-002
 -0.209760496519959      -0.475990092767553      -5.604804716649114E-002
 -0.213175627900497      -0.327254568983008       0.310603370480043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.6529642576182       -50.2599992418843       0.810763071087153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.05021607770031        6.61536628649454        22.9053405285773     
**************************************************
     Configuration num.    284
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.766014785288719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91383276202463       1.829082445393907E-002 -0.146362926054561     
  1.049707193280508E-012   7.99569208625346      -8.854686943729262E-002
 -4.047504368033578E-012  5.234230528132944E-012   7.71740203295241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.883760681244517        2.59012503123283        2.85503605397397     
   4.91686440393628        2.60619359606504        6.75756229141501     
  0.623251223319448        6.63194031470023        2.90468017734816     
   4.66594152510364        6.64503526183950        6.48510766621112     
   4.64532315545634        6.57353703183392        2.69157984263658     
  0.578549192940972        6.61781482952314        6.62154580876267     
   4.69149005856096        2.75475965029917        3.32279921500998     
  0.836103300733718        2.52557123678020        6.85124445086622     
   6.78739040189930       0.651264298270352       0.891298945223046     
   2.74651282866101       0.603378593640924        4.87777629846582     
   2.77334042717085       0.557535711179463        1.04294853550798     
   6.74774475697760       0.652681076252378        4.77133484639174     
   6.75649969981716        4.65479783227459       0.921978938713628     
   2.77834557568716        4.58378391255757        4.83513206226766     
   2.75228378083840        4.53679608239634       0.897651193522654     
   6.77267251061019        4.63710959112086        4.83830969823294     
   6.31842787447091       0.506810805621783        2.88308416306085     
   2.58477973245953       0.231568060260704        6.82691281314570     
   3.05619236627858       0.871580472699087        2.99206305428616     
   7.04518248752527       0.900343472915817        6.70155098210263     
  0.765127253625463       0.751066393055506        1.23993959292712     
   4.74246454872833       0.576151504341157        5.18366154469867     
   4.80659934063867       0.360951007027427       0.647401536036130     
  0.824041995407372       0.541335747012928        4.61848021557637     
   2.81053368055279        4.24168539937421        2.90047744234104     
   6.94785487798085        4.29556214516759        6.70417375148999     
   6.54274407065492        4.97988931245311        2.86274228264839     
   2.56537980200921        4.78834422479311        6.79809360313201     
   4.78996801877675        4.61455676465213       0.741493443584975     
  0.814993300669254        4.96402115304326        4.60568386535709     
  0.752861698333906        4.48107002406640        1.24716001777526     
   4.78389309319598        4.41751908710659        5.03659431958086     
   2.74369509197653        2.60701845854204       0.603879407686681     
   6.81105349070595        2.66569306058688        4.60053617574561     
   2.71104300298390        6.54938636625316        1.20872856826648     
   6.66963493701832        6.70017645080265        4.92598728054224     
   6.90688862394144        6.61240992503878       0.543709698059404     
   2.93741361855194        6.57812943983536        4.52088830990121     
   2.75108325598955        2.60209178014915        5.14477760112754     
   6.66152042939101        2.62719067490208        1.22163850008393     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.174514844217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.333582916168951       0.199968777341674       0.639275572169118     
 -0.370293333839131      -0.267020304525925       0.810420828316751     
  0.407949878100522      -7.106681405945293E-002 -0.548703488621522     
 -0.111640343770327      -0.480138089086766       0.853233928412260     
  0.255173214037115       0.397554742102455       0.156712837478673     
   1.42088674552498       7.543916130868370E-003  0.428746740774094     
  0.762548421181449       -1.05495122324165       -1.79125067680175     
  0.375764609171852       0.398933934757298      -0.288982568553016     
  -2.16404910072420      -0.220657576238542        1.21697896402051     
  0.808967599825265      -0.383511327670878       0.387555250520763     
  0.611600440893255       6.000959022019515E-002 -0.606405579684994     
 -0.429797201362187       0.275724345978427      -0.156117403009148     
 -0.687378180936906      -0.891175897544885      -0.288738227020780     
  -1.06555373549060       0.883774708116449       0.573507460041915     
  0.389744501948425       0.792087398361467        1.93533373692674     
  0.122503344457726       0.461857159951251       -1.88564670302719     
  0.489362646409171      -0.410764972047752      -0.544697261952024     
 -0.584309807132433       0.130461499481991      -0.295292480625483     
 -0.165900122096506       8.000785635000580E-002 -0.854689889796758     
 -0.157365742112214      -0.339177739488836      -0.180924974030110     
   1.41143745169949      -0.213489605007353       0.360672165773031     
  0.402722041240924        1.01147982196857      -0.352155333900863     
 -0.509803567086925       0.458290969906162       0.340301978405007     
 -0.786241367136916       0.134819438579193      -8.119270096382281E-002
  0.591602799104721       0.321448738928910      -5.545496437935934E-002
  0.292591893616770       0.229901973166391       0.664461730013363     
 -0.117669950207994      -0.153962727660274      -4.670922300099948E-002
 -0.243984229521637       0.459534605025393       -2.02527719256707     
 -0.793554810660413       0.309965987184776      -2.107670266908020E-002
 -0.249955923563595      -0.828280706309255       0.771532512518447     
  0.863300325298473       8.923186178372003E-002 -0.128287004914603     
 -0.102504647906314       0.377811228322207       0.201087671710186     
  0.474416397781074       -1.06535413841914       0.388716408488908     
  0.468570018333822      -0.179965621985559      -8.347946273478168E-002
 -0.357913193922732       0.255434823915628       0.269519478038254     
 -0.323903137907881      -0.736222681966946       1.335637423073577E-002
 -0.188213860985601       0.120787126365893       0.381493886786696     
  4.276332924335464E-002  6.083005659961488E-002 -0.112005530001338     
 -0.239074330283528      -0.432264617781970      -2.641868672879247E-002
 -0.200500606278126       0.213411088585461      -1.937465167822105E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.7333277976956       -50.2410980752422       -3.60426733809742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.02603953062599        6.20021389590978        25.2130716893673     
**************************************************
     Configuration num.    285
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.766014785288719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91021989265085       1.123556528124273E-002 -0.154432956923701     
  1.048512445177962E-012   8.00349821703761      -8.338030342896047E-002
 -4.051398325447015E-012  5.246599438399492E-012   7.72725306230960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.888780660557893        2.58375895585120        2.84629788943431     
   4.90937583740285        2.60562342505707        6.76826536363616     
  0.618438327943901        6.64717915645042        2.90826800424747     
   4.66621107674137        6.63347325083780        6.50170301884003     
   4.65799607235865        6.58460830976137        2.69536418777263     
  0.577510176839253        6.62099959960738        6.63371862806894     
   4.69437784913132        2.74926246721963        3.30765394919005     
  0.826315244831065        2.52281003359263        6.84343350094356     
   6.76843603998983       0.641414295795883       0.873403507528541     
   2.73428395891715       0.595952024053228        4.87281812681066     
   2.77241277695901       0.562700196451623        1.04450965347527     
   6.74915957991058       0.635208455260336        4.75808837728275     
   6.77437442998824        4.63733738787216       0.908889643652262     
   2.77887658893380        4.58187434567747        4.82112849539560     
   2.74920874064856        4.54934335880333       0.893396212655206     
   6.75547523524643        4.62360430278982        4.85210948130045     
   6.33670865657361       0.511591870173861        2.86165276906226     
   2.59504866795861       0.238035972856174        6.83511095850188     
   3.06975995067282       0.856491408460098        2.96175974759560     
   7.04786354658470       0.871973714451123        6.66167684562026     
  0.784973363056088       0.744413254201463        1.21635430269698     
   4.74992509787599       0.559999796685563        5.21379927858329     
   4.82484857672293       0.363546649500696       0.620896999376281     
  0.792905542246456       0.510729766045237        4.59445248943311     
   2.79998677358515        4.24646809621904        2.90501214564617     
   6.97444509258906        4.30935394693761        6.71233767766358     
   6.57916838133694        4.97190187335189        2.88180662794097     
   2.57658652720479        4.77051964146336        6.80189001477888     
   4.77491026335124        4.61990278129811       0.736139610674007     
  0.811588530468653        4.93544173903904        4.59688817260779     
  0.742986033679829        4.51272468641451        1.24790678837852     
   4.76225503544932        4.39692700368275        5.03012865456277     
   2.74380606469020        2.58654282066752       0.605547360591796     
   6.79115454131906        2.64558445962253        4.57807121868195     
   2.70869009159932        6.58587378770241        1.22640594200315     
   6.64663025563978        6.67164149741093        4.92811286973067     
   6.92368293341400        6.60087574010969       0.509574715550397     
   2.94263155348843        6.56391512461299        4.55726706985477     
   2.72909388535749        2.58068129264677        5.11340575896592     
   6.63814766176283        2.57877852554933        1.27901307236403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.135392351262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402453496281542       0.212156460967535       0.675265421777918     
 -0.438481896704459      -0.358558876237347       0.720236189840169     
  0.381238063553743      -0.244055491957565      -0.565967571899643     
 -0.128289139120062      -0.435375152299977       0.802422535344516     
  0.270394397302164       0.300725439867664       0.217602795438440     
   1.45678066578961       2.478836137917198E-002  0.239193274386129     
  0.729004803608457       -1.06189886621609       -1.78481909478135     
  0.568964581952406       0.324242267347663      -0.281794781654349     
  -1.42402295497305      -0.339178250837994        1.07036441203722     
  0.982800391541724      -0.559630708601384       0.288060541769539     
  0.589717855874124       2.066607386910683E-002  -1.01169984355737     
 -0.822760977986938       0.145863314839180      -0.248478061997143     
  -1.27654661803996      -0.762819108826752       0.133296864302402     
  -1.30705603806502       0.713269047754669       0.925149794430417     
  0.341469743583929       0.529777056430522        2.01069963532942     
  0.364801731668836       0.430851531719474       -2.19467431494548     
  0.358780959903017      -0.640884107437893      -0.402884313614740     
 -0.645187601573793       0.143938210466108      -0.413338440886177     
 -0.175217641265959       4.425777811872603E-002 -0.224440574389183     
 -0.109641830526582      -0.217467583165439       0.425325898885649     
  0.923982166299870      -0.189802769653800       0.308730542494809     
  0.196149678358666        1.10828269159691      -0.583843582332854     
 -0.687379635382297       0.442811007785036       0.412093296651092     
 -0.225730414733312       0.245894931382952      -2.209901626515723E-002
  0.625248083560577       0.363949544953921      -0.316059812914425     
  9.658091778366075E-002  3.489319242035778E-002  0.639928011110018     
 -0.401068215656805      -0.153869196544458      -0.429314241198545     
 -0.261959531522770       0.423244261492779       -2.05911802778815     
 -0.480811272867105       0.278078308671870       4.075844730725828E-002
 -0.271814133099647      -0.672853643987951       0.817301813237770     
   1.27716970688891      -0.106564817485969      -0.118332109384957     
  0.222564898052913       0.379663527862715       0.276369745491118     
  0.418475209306991      -0.499674253465391       0.342152987146434     
  0.504620642458576      -0.128850860785603       8.368070018829214E-002
 -0.317034897907085      -0.205255585575252       0.226014682477492     
 -0.260271157687566      -0.457624727592209       1.434132354800157E-002
 -0.367053650701632       0.114302957779918       0.542133485856075     
  7.854065638520744E-002  0.192087078977080      -0.255555804604008     
 -0.248704621879236      -0.234102173222154       2.390292374588115E-002
 -0.147642667128184       0.793905954976089      -0.318473816596804     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.1430351793018       -52.4951591720140       -8.71151294100384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.47293658004082        8.02210960370761        25.7396101956697     
**************************************************
     Configuration num.    286
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.766014785288719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98861013575337      -7.694261040579202E-002  0.154586517691395     
  9.061099608681885E-013   7.75141171511567       1.159627568654567E-002
 -4.343602657250399E-012  5.460123479668321E-012   7.82716321031986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.719506424671395        2.54641866657205        2.80872879981598     
   4.71780002632389        2.32752681209226        6.77093134710121     
  0.920510193228200        6.19544294403541        2.83385918436332     
   4.77190647125602        6.05999864309978        6.75975300049521     
   4.98988761019177        6.28585704767602        2.96864281091309     
  0.802430175245527        6.10666287060112        6.62746290925447     
   4.77798506423778        2.27118682801908        2.77196671808855     
  0.545407003468429        2.30346444588244        6.89251180427863     
   6.70463358339770       0.240648808579821       0.920580560347584     
   2.79342821319725       0.381439047111860        4.82597687947095     
   2.80643599969460       0.345485874296264       0.935930081517741     
   6.94476272753094       0.377566854305073        4.92665050474108     
   6.83273324492424        4.20930399799413       0.928718269138269     
   2.83016303044263        4.21279204143378        4.78578285384251     
   2.81915131621918        4.26233749429280       0.944765491048860     
   6.78658964936043        4.24689887399904        4.88572910464197     
   6.95047943713922       0.236381097664361        2.94127823887500     
   3.11252424960346       0.171982220487380        6.78784455259461     
   2.30234578393223       0.560925568693818        2.94195696282664     
   6.49026579558521       0.714426829273715        6.82665674437471     
  0.740777103143088       8.638809351002101E-002  0.723227358329386     
   4.70325041932857       0.543632991362604        4.41248826396798     
   4.74615790933699       0.294551225037240        1.26205562284087     
  0.838758219179319       0.279336649000453        5.14501181497067     
   2.69411884238404        3.91143860960283        2.78158475737718     
   6.78136360655719        3.82017906994345        6.81887046537109     
   6.85130945977539        4.50710770943869        2.90581163285152     
   3.00010614891873        4.46131918921392        6.82482867960762     
   4.85754351218126        3.95211979337577       0.936644654930343     
  0.838391245669213        4.34239799403886        4.84475487814969     
  0.820126387714997        4.61744267836333       0.861799554418552     
   4.86501477552323        4.28890244763015        4.69991267206419     
   2.63892374212641        2.27036128180770       0.517681920530595     
   6.76188213217806        2.32963601858249        4.48143426643465     
   2.98191443832705        6.16819872694489        1.30504610502040     
   6.73903529777706        6.17657243266722        5.31976123159097     
   6.59039508559513        6.05017522131095       0.569773778681380     
   2.83060878710004        6.13379655474141        4.57996605267127     
   2.80050006394809        2.27145525827389        5.01204054321678     
   6.91454066105899        2.24429729849976        1.20330238990508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.398683001451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.265631023851402      -0.926629442594985      -7.314280713046219E-002
 -0.526961724357394       7.240631754957992E-002 -0.170775172051889     
 -0.243539070448614       0.433738220300154      -0.135777177639589     
 -0.153463625343822       0.516725408902781       0.132888838680032     
 -0.364367480140128      -0.546280656655372       0.135022677925878     
  0.347599885199516       3.373641248489877E-002  0.752690256360574     
  0.320623092427016       0.421428231019050       0.379437498548314     
   1.22555213684430      -0.470079473989496      -0.437560030290466     
   1.19783466626680       0.494305838925431        1.01474434773213     
  0.105764224541928      -4.572628509748572E-002  6.325055552057923E-002
  -1.02112411583613      -0.442263906818460      -6.048975121521458E-002
  -1.84227162092269       0.162195018336876      -0.782544857146929     
 -0.735686538975414      -0.259412535855115       0.674728654844146     
  0.385026350559887      -0.319653304454370       0.314670125332446     
  0.221577747728418      -0.134856885112236       -1.39707175636699     
  0.307412281477161      -0.476678231694704      -0.272522166103418     
  0.259069623376823      -0.948855923023681      -3.456030809015011E-002
  0.240851826763511      -0.413036684936729       0.168019629695771     
  0.277930761611181       0.362789369803138       -1.01669658880248     
  0.286433100441076      -0.488582579040503      -0.105783002054942     
  0.213302775031041       0.339085803084704      -0.613928312780335     
  0.677231607412153      -0.855199919724468       0.756895723894385     
  0.163853679772571       0.780939337751373      -0.423569478853872     
 -0.300115408220995       0.418652100394621       7.075602315189081E-002
  0.267062624719600      -0.207650797414414        1.78781062063845     
 -0.204586771357174       0.270061345161703      -7.402232637018608E-002
  0.294627944010310       0.384974216198267      -0.135180675569127     
 -0.487958747019312       0.117602539276254       -1.01650775893436     
 -0.700121568552959       0.130618717026675      -5.892509947556174E-002
 -0.325665320026196      -0.322161456440379      -9.988409127082810E-002
  0.262531967311941      -0.715866390301321      -0.234498158109885     
 -0.939966878755935      -8.938925513459917E-002  0.233859713796753     
 -0.115070422552386       0.328346755142620       0.570728728320759     
  0.471551986071784      -0.432321025184148       0.510539347233620     
  0.200747153086567      -6.495867116116708E-002 -0.255777627427462     
  0.299002569237717       0.474462113035827      -0.459255441130008     
 -4.561461661254781E-004   1.21126572018493       0.112652946421183     
  0.212302834855439       0.897221633455304       6.402835251063310E-002
 -0.332330941479963       0.483517723927058       8.536747961238145E-002
  0.322838782947753      -0.173601109673269       3.575951766278639E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3249842075179       -5.44174800257474       -20.1359440659934     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.28289960389199       -7.94308397835347       -13.8982024165825     
**************************************************
     Configuration num.    287
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.766014785288719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99351173350505      -7.237910354947598E-002  0.158538047079067     
  9.067571207583325E-013   7.75310688612015      -1.996778213496356E-003
 -4.331667147062162E-012  5.463087762495985E-012   7.82461506001246     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.713078784021473        2.55268622771321        2.80835790752671     
   4.72627660286519        2.31588162296948        6.77378236161830     
  0.926810851933883        6.20407186342938        2.82322215201229     
   4.75089415555069        6.07903127120103        6.76163849277362     
   5.00533491516801        6.28820917025698        2.93433026256967     
  0.798383750234556        6.09898877776418        6.61724483638782     
   4.77573133695169        2.27955248482622        2.76023680358060     
  0.541657539468495        2.31398072055887        6.89789446197786     
   6.69477216029106       0.245282677934013       0.932209111137491     
   2.78641146411890       0.372421100961233        4.81665488073051     
   2.82225439710454       0.332470847171770       0.928000387489926     
   6.95127543378403       0.373019158000235        4.94304374678938     
   6.83939801727104        4.21763880411800       0.922897984635731     
   2.83922301857006        4.20885141985257        4.78859844238933     
   2.81255264507953        4.26247195092052       0.942615848226454     
   6.78757699529416        4.27477608829024        4.85907743251772     
   6.95555944721557       0.233672423881841        2.94907830582683     
   3.14182067054551       0.152720548570985        6.74400885685522     
   2.30235760506854       0.572210191742289        2.96422466732702     
   6.49410577580865       0.735959823905267        6.86179018799616     
  0.764832725661851       7.163998110636845E-002  0.698352588628296     
   4.69046766877678       0.513377317899788        4.40727418466835     
   4.73628115925957       0.300494628131585        1.26213613049926     
  0.860394429998328       0.304235709051447        5.17109485980593     
   2.68931250065977        3.93886949671951        2.80208500820903     
   6.77696870903466        3.77584121434568        6.82400225888379     
   6.87419615800033        4.51990452968170        2.85222439597736     
   2.97817466825883        4.45497390453160        6.79947169533523     
   4.86841730997997        3.95195454743678       0.935812882418014     
  0.861824078693371        4.30142873446982        4.86235296614218     
  0.826666081956751        4.61614142191037       0.859760158261614     
   4.86339060863849        4.29668239830904        4.69152569465988     
   2.59149597532982        2.26298669582564       0.528400922589078     
   6.77586598582609        2.30853697938592        4.52913815123891     
   2.95038386673704        6.15358965181539        1.27672622007957     
   6.75317446288571        6.17507741096526        5.28400089378708     
   6.61690261778660        6.10570311256929       0.573095495662199     
   2.81866260720601        6.17304253822329        4.56122958666219     
   2.77812561137065        2.27559032629653        5.01382368300403     
   6.95276343589597        2.25427929614099        1.18910917264076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.357105123621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170426754892752      -0.950043042942530      -4.694898722763252E-003
 -0.656218486435806       0.176486144828686      -0.283434004657330     
 -0.259794459622800       0.433646082529913      -0.174748093555222     
  7.547489555755194E-002  0.276517997320825       1.821240890915795E-002
 -0.487676636653802      -0.593727072668976       0.274983059268991     
  0.400078015914024       9.598683732664830E-002  0.727518335154237     
  0.323435122698814       0.303842082879145       0.609169773601500     
   1.37259218000377      -0.602517169877143      -0.625128856658611     
   1.66321385900802       0.851780963587865        1.05961691052412     
  0.307766723504244       0.369696583460817       0.233518635968191     
  -1.62089743675822      -0.189992929800386      -0.160323454932976     
  -1.59561062398844       0.207569699902262      -0.722828553249502     
 -0.686802561426699       9.412886336445493E-002  0.173244117246229     
  0.253405170209072       7.578671137758812E-002  0.137079964981198     
  0.142732649973375      -0.473017590614781       -1.32735030135599     
  0.450438986043302       -1.35505173003204       0.148562776097859     
  0.259521421013802      -0.871189991691894      -6.083621864163735E-002
  0.178399017144222      -0.241454424611862       0.846488701099298     
  0.196011188581492       0.325760448826879       -1.60414810711478     
  0.303025275864317      -0.733750456480838      -0.487290759831058     
 -6.756862024395599E-002  0.345384347983094      -0.490104226602125     
  0.823196075309219      -0.628379296680793       0.630225196465151     
  0.493728693137970       0.798329557898203      -0.400683817632827     
 -0.853953017274461       0.272695706330406       0.105904858896325     
  0.328728801762465      -0.220945414372304        1.24672168013626     
 -0.296039019913164       0.855440712261374      -0.553836946018551     
  0.156251858382466       0.363126953453173       0.807306775334524     
 -0.340515930826716       0.146735210116215      -0.578223629213356     
 -0.777026652852363       0.178293583905475      -7.724587063572254E-002
 -0.667242263809289      -0.120868017123766      -0.128773000490462     
  8.887557205146970E-002 -0.697342275094701      -0.317374018763682     
 -0.798520526855941      -6.709078721488597E-002  0.125279061594084     
  0.285305109383719       0.266953248845807       0.614867708904887     
  0.315687149602058       8.267513541726872E-002  0.282135906729340     
  0.515361809903380       0.258289309826833      -0.237093182404207     
  0.237794919989457       0.617887314549913      -0.266719014474930     
 -0.161818101394954       8.127173230555944E-003 -3.169996143570273E-002
  0.236477665851281       5.218791582631735E-002  4.977390813698849E-002
 -6.774119564768992E-002  0.377477321751722       0.134876161445375     
  9.641363698157025E-002 -9.257207200603995E-002  0.312867372704709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.2115958212228       -7.83305956549281       -19.8438343189399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.28697153260953       -3.38406185984671       -11.8610681033238     
**************************************************
     Configuration num.    288
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.792995635061526E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99766466646259      -6.742838115154351E-002  0.160690130642593     
  9.118557932840199E-013   7.75403476965233      -1.647929472992802E-002
 -4.322683093934047E-012  5.466634884836728E-012   7.82134630519087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.705180718053084        2.55523243250541        2.80615871475684     
   4.73324992950494        2.30426324022491        6.77474627453899     
  0.932832275683135        6.21390753192443        2.81087944715290     
   4.73033225807057        6.09754114547652        6.76037694579874     
   5.01873442748087        6.28889460450869        2.89912714280635     
  0.796767508007054        6.09069052502896        6.60770312275992     
   4.77275183120897        2.28877949696463        2.74830313779591     
  0.541222949768310        2.32311287676354        6.90213307167078     
   6.68825743598926       0.252987944131505       0.944012208830703     
   2.77966536805319       0.363392058540010        4.80627722982625     
   2.83272333143530       0.320229672214980       0.919348917349454     
   6.95396300840722       0.369676230200572        4.95534628772675     
   6.84380137077405        4.22504235937910       0.915273195376667     
   2.84913486206647        4.20663432617353        4.78897536395035     
   2.80642368468615        4.26091307930552       0.936071672813480     
   6.78958326724291        4.30080636953546        4.83017445166394     
   6.96655648938111       0.214318433482268        2.95368852913415     
   3.17407105485895       0.131011808763493        6.70869651642057     
   2.31001742934238       0.590146996136828        2.96172869349013     
   6.50481319571751       0.748681258995910        6.88922423249357     
  0.790672862096373       6.073562011374960E-002  0.667622122913938     
   4.68310599978216       0.472372678577846        4.40996761857389     
   4.73237493815541       0.318647231381152        1.25175775473751     
  0.872205717154997       0.334807616889045        5.19507533417068     
   2.69077587933968        3.96363818160336        2.83941341864694     
   6.76723841565625        3.74409897959361        6.81714297485445     
   6.89956002895836        4.54354865657451        2.81166855841262     
   2.95004129070759        4.45199504722521        6.76253738954464     
   4.86848441112257        3.95715041540963       0.933597605057776     
  0.874617320228293        4.25792979527830        4.87583050600996     
  0.834474317566279        4.60260285497885       0.853461602751745     
   4.85377771544390        4.30366292544006        4.68247100357586     
   2.54693774475314        2.26013076765131       0.550590908093003     
   6.79358574705763        2.28974022612714        4.57684671290736     
   2.92670953120758        6.13974218659271        1.24686726804241     
   6.76844235387893        6.18063484891387        5.23926015125320     
   6.63888629694615        6.16432171337265       0.573276457760451     
   2.81277322003864        6.20919340742993        4.53643693147693     
   2.75300601197628        2.28815960904312        5.02106512011636     
   6.99265466925727        2.25906778322420        1.17823128665431     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.189605474519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.347730333361668E-002 -0.896322251964530       7.129110543454782E-002
 -0.735580507145357       0.264139808196052      -0.358141648486009     
 -0.271139661411486       0.374447399568957      -0.245853183187187     
  0.375599278103293      -3.842650004513625E-002 -7.446798241270548E-002
 -0.585109492504688      -0.647675988485491       0.343722825134313     
  0.407271201005408       0.110557804670011       0.679609477586840     
  0.268161160728616       0.208672903097259       0.799526215446330     
   1.47709979287691      -0.656818337901715      -0.813449281983308     
   2.00108091278014        1.44851682500451        1.09931916670189     
  0.536866319613781       0.844334069143141       0.188540370139936     
  -2.13844537647413       0.115032380506119      -0.233645924567920     
  -1.51483076125742       0.278961871816270      -0.723754233407908     
 -0.638023113555836       0.292367829362101      -0.398965311822433     
 -7.158228049159207E-002  0.426002226589966      -2.906680354086580E-003
  0.129792371618219      -0.914029046045134       -1.05716420241110     
  0.562891884338032       -2.03384734949794       0.509287754496203     
  0.279522966523284      -0.729879169433709      -0.100489294844121     
 -3.173056270120173E-002  2.540872481504661E-003   1.20557887190116     
  0.230939729608391       0.258698603967117       -1.68049052216110     
  0.261177001250568      -0.886253020271109      -0.728705688859337     
 -0.283636474329999       0.314278299630514      -0.397675985479496     
  0.879783342328159      -0.328043603190946       0.533859984731806     
  0.772215833109675       0.755164902984757      -0.293897119663188     
  -1.11600772941060       0.120614012591472       0.101482304085135     
  0.363017130930262      -0.144133242332787       0.243004103752785     
 -0.357621479150113        1.30307097410874      -0.652805005741827     
  1.968001139676775E-002  0.347043056776981        1.46415592838605     
 -0.204313960148898       0.168925525512026       9.227579566553991E-002
 -0.664702576525178       0.202534496249483      -8.333214429065544E-002
 -0.842723862543422       0.112468554528781      -0.140087348309670     
 -0.179911794860041      -0.621214247936783      -0.363162816068349     
 -0.519121790187391      -6.022254020476445E-002  2.398804349754407E-003
  0.641937940298245       9.808629833220484E-002  0.656700799557790     
  0.146137659531288       0.447539356233790       5.804872131882786E-002
  0.759898072088163       0.687857892315096      -0.195909246697329     
  0.154521261357810       0.629780913949752      -0.133889901230348     
 -0.285003656929816       -1.30852495100679      -0.187116823569368     
  0.168172218512339      -0.741152920499686      -7.984989718292346E-002
  0.177222834002863       0.113045770744710       0.329061718188546     
 -0.155430729909762       7.761167151318950E-002  0.569501206912077     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0910637369728       7.561960932494118E-002  -16.9521892733476     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.02064656990750        3.23585086491687       -9.70333534916812     
**************************************************
     Configuration num.    289
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.792995635061526E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00034107646828      -6.189075903068698E-002  0.162648636447438     
  9.215497177252071E-013   7.75484442298318      -2.996462814821478E-002
 -4.319188071724412E-012  5.470112078046349E-012   7.81765844642909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.698653948978917        2.55576190414466        2.80254035058914     
   4.73807241033165        2.29398620826184        6.77531265080152     
  0.938159401482276        6.22509201966982        2.79873444771069     
   4.70959719071137        6.11521271926482        6.75960058775723     
   5.02860394279658        6.28805861809099        2.86583166930368     
  0.796455490653525        6.08179462068293        6.59994624655803     
   4.76922132546034        2.30015363895645        2.73775726113566     
  0.544420590958958        2.33099586137616        6.90441339984460     
   6.68596302065662       0.265415691683838       0.956695846900910     
   2.77262691464455       0.357081200826687        4.79602615064977     
   2.83669184929780       0.307649987589180       0.910419633310278     
   6.95288718293440       0.367171696697789        4.96555241967582     
   6.84557080260007        4.23389042765532       0.907288142329761     
   2.85849257100156        4.20537216970047        4.78843868324303     
   2.79999568436732        4.25726224497056       0.927833592683090     
   6.79182957859028        4.32309127352115        4.80192174467096     
   6.98251361370231       0.183782437141829        2.95913096427775     
   3.20791539499817       0.109205425478084        6.68906109440977     
   2.32484741162434       0.611386364024086        2.93425829755351     
   6.51828008756912       0.746310439115132        6.90556621846600     
  0.816947140625197       5.638435513396375E-002  0.632918636806623     
   4.67922618547125       0.423762888360927        4.41777651954423     
   4.73534438606866       0.347022352307553        1.23093731625486     
  0.868628968800609       0.366753665553780        5.21682881970875     
   2.69712002477317        3.98955527235389        2.88210757305188     
   6.74728248185849        3.73133437701428        6.79445629369220     
   6.92451774822602        4.57152476865483        2.79385091135718     
   2.92172032071061        4.45227357340224        6.72816338510454     
   4.85570401567996        3.96966427502865       0.930887744944699     
  0.873190887748221        4.21784759103518        4.88706010237590     
  0.840517268001280        4.57835551551410       0.840905060778895     
   4.83917899465169        4.31025758435070        4.67138509758692     
   2.50668322826359        2.26148532764416       0.583746095450573     
   6.81208896830426        2.27975950327941        4.62424854338147     
   2.91336016705292        6.13325802876658        1.21639492266832     
   6.78347550180501        6.19551772404817        5.19402097034316     
   6.65635051443419        6.20259407496241       0.572010533078017     
   2.80956020747967        6.23224058487278        4.50696916186397     
   2.72786241598027        2.29982790141604        5.03320176048896     
   7.02966851227412        2.26403273097618        1.17469029215635     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.010251757736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161733706191020      -0.851016876011485       0.146987692181716     
 -0.735250798776453       0.251060298995823      -0.374822456251011     
 -0.279099056196086       0.345491793437004      -0.344600042596696     
  0.711719249713357      -0.337027814866927      -0.128959757750438     
 -0.667710589101610      -0.633684722827568       0.356433482163689     
  0.364650167315402       0.156899317630573       0.611009858136531     
  0.191826288645290       7.943674808976750E-002  0.911651624286635     
   1.45703635460001      -0.633417113281440      -0.963421039715531     
   2.18683937089160        1.78820639620082       0.987687816265910     
  0.519903217705055        1.22334457221182       0.164604669606597     
  -2.34883195495512       0.409851303579409      -0.218618788290933     
  -1.36132234320367       0.422869413203568      -0.694044957360475     
 -0.619037891552210       0.283341290123489      -0.714116015190636     
 -0.435850830373161       0.516239253688003       1.935870785557280E-003
  0.133914252274457       -1.08157938169627      -0.707347892578948     
  0.515446674200602       -2.37853966055943       0.864131954167599     
  0.267408085072680      -0.541703376139229      -0.108584060520725     
 -0.313351684450425       0.330725198889845        1.27651082466487     
  0.198875315078869       0.184969952108568       -1.34069408393655     
  0.159752970333101      -0.855186147422491      -0.845952792656373     
 -0.439264948534034       0.265625840713023      -0.246447027967149     
  0.960063959275149       1.006500999028586E-002  0.356649920796273     
  0.889222222262742       0.651858072908761      -0.155925622087612     
  -1.00629616676830      -5.920490288712914E-002 -2.017881834331845E-002
  0.289181564510059      -0.177336939464076      -0.878404998191047     
 -0.324783022807894        1.55298309081986      -0.389734693931552     
 -5.934984215075154E-002  0.267645890691970        1.56177780682722     
 -7.005156856690561E-002  0.247821694812261       0.738964500116159     
 -0.446076408971219       0.152474741915734      -6.713725378888255E-002
 -0.838418937965937       0.335261329845402      -0.167971376060129     
 -0.400414013279529      -0.484750040698697      -0.342728989496595     
 -0.165494864491012      -4.838409466967401E-002 -5.254265187397117E-002
  0.883673184072102       3.750689197363457E-002  0.559894086033018     
 -5.739447515023387E-002  0.626719351013553      -0.238756243184028     
  0.924301581630745       0.789478334288476      -0.193470495570067     
  7.533877128207621E-002  0.376558734556958       1.074066231365054E-002
 -0.363094121280207       -2.02417110955824      -0.297451143677273     
  5.888133413674872E-002  -1.29440663354770      -6.753769401650163E-002
  0.406528493704364      -7.855244677272059E-002  0.313142688230503     
 -0.428793911062638       0.171791444075759       0.698723643660437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8388081125297        3.59456617501035       -15.5400959062987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.60530090867763        7.85405876802626       -8.79006849639680     
**************************************************
     Configuration num.    290
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.792995635061526E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00204686068350      -5.427232109132706E-002  0.164448374623308     
  9.273557871891398E-013   7.75500495693942      -4.318120185907824E-002
 -4.318219930051969E-012  5.465878410007132E-012   7.81400357009812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.692757979678634        2.55410144529326        2.79737808186719     
   4.73898006060649        2.28667078891170        6.77466224764275     
  0.944106320194929        6.23763906943229        2.78594483243299     
   4.69014893935247        6.13145430551121        6.75839929238540     
   5.03581487256287        6.28646431200085        2.83458292144701     
  0.796346419197823        6.07268850319058        6.59267660923162     
   4.76512818594605        2.31326931091007        2.72922390639596     
  0.552033616157570        2.33752924888549        6.90406428090434     
   6.68839445762318       0.282946360078642       0.970944439487357     
   2.76659855348011       0.353738944567605        4.78604721681363     
   2.83464696515530       0.296523908092824       0.900477664184250     
   6.94820972949977       0.368998866189808        4.97385030888859     
   6.84449037164153        4.24437230303288       0.898441860177487     
   2.86617459568034        4.20501605119897        4.78878423287898     
   2.79319249182002        4.25077638931528       0.917667075456170     
   6.79399620393829        4.34114547756219        4.77387888792812     
   7.00048006807300       0.145366172011602        2.96498617506009     
   3.23815923240638       9.515919902273662E-002   6.68710494936552     
   2.34132285279660       0.636644900828408        2.88284686263255     
   6.53580484707392       0.732198503872448        6.90681205286488     
  0.841969376302900       6.007835276471863E-002  0.594150981043595     
   4.68216453700711       0.378463412909258        4.42778683094022     
   4.74624786693251       0.384061800624043        1.20524295225831     
  0.850443783204259       0.402744098711265        5.23548425677915     
   2.70886262651907        4.01338947719945        2.91314542419531     
   6.72095577460354        3.74410309357503        6.76480601248972     
   6.94931330928549        4.60400446786710        2.80062317514547     
   2.89222431972069        4.45391255805551        6.71089371598877     
   4.83377817576852        3.98731336774361       0.929035669776953     
  0.859166728819769        4.18386084707492        4.89405388906957     
  0.843790478266451        4.54681243721172       0.823426936706930     
   4.82591534285564        4.31518126222553        4.65839884933937     
   2.47592434010622        2.26367242438122       0.622503166199593     
   6.82954242599491        2.28067625050513        4.66906963402777     
   2.91252184900183        6.14002653183417        1.18400045266199     
   6.79844677639106        6.21328760925550        5.14727523649381     
   6.66611368926079        6.21625789446524       0.565427599804716     
   2.80748929997017        6.23721611422206        4.47680513513845     
   2.70803887959276        2.30692906817678        5.04978301204592     
   7.06094338835883        2.27342772107095        1.17869852634484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.980607366273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.356106613588463      -0.753562080400534       0.250149168551773     
 -0.661341584574414       0.228152330402959      -0.372903040874641     
 -0.249247408219636       0.247263567986505      -0.408991831958645     
   1.06540441881914      -0.698070337673172      -0.183616003867957     
 -0.731488067275534      -0.631993073097296       0.360596246119853     
  0.277591721393779       0.170634730458794       0.484560644545242     
  0.101352946760491       2.437422644295086E-002  0.991619268747490     
   1.32061504179189      -0.500997421051258       -1.06517545711069     
   2.29418389700433        1.62978299614317       0.685839652770178     
  0.438255573167222        1.38521162063009       0.122126173033649     
  -2.20631454756820       0.743076527907495      -0.181222124394323     
  -1.30273584133918       0.534712702292461      -0.752101459825503     
 -0.596403181772275       0.243041497332956      -0.634662564214963     
 -0.797334077117071       0.493358430481960       7.283042154838446E-002
  0.173272840837661      -0.930881526771696      -0.410778158655733     
  0.415965167913778       -2.44266433102060        1.34760074834071     
  0.256854129284050      -0.285692114957677      -0.136633082213667     
 -0.724768672509637       0.701901249101489       0.981808762072724     
  0.232150118798263       4.658613013120658E-002 -0.552382036001615     
  1.850700172051007E-002 -0.684591044215831      -0.696739747388643     
 -0.498352678295028       0.195773280027389      -9.228779325916985E-002
  0.921016780607541       0.289674083995611       0.223190832759675     
  0.696397962379597       0.543055851190441      -8.699965665701648E-002
 -0.540612230300244      -0.271848375911370      -0.189834547486134     
  0.143857459969219      -0.264659271878647       -1.71565912229065     
 -0.220264833495940        1.54084347883867       2.332319325847987E-002
 -8.141250109934645E-002  0.103774937954281        1.00363085792528     
  5.092964276355005E-002  0.309566646860307        1.08677239484389     
 -0.160394052276620       8.009983241392209E-002 -4.794814624043961E-002
 -0.676036131237992       0.496434703775689      -0.205719559691902     
 -0.564157443593224      -0.315103735737872      -0.262303639995399     
  0.152335775325393      -5.066505324673825E-002 -6.547886700179645E-002
  0.980364748721697       1.453368486971790E-002  0.355923210597637     
 -0.250346357338654       0.638813131358301      -0.547496420868032     
  0.932457435303834       0.533638098230984      -0.118026020111589     
  1.314441138717496E-002  5.966258060213358E-002  0.129148154204213     
 -0.401383001289234       -1.95949833215251      -0.305082748033197     
 -7.076081637568177E-002  -1.39971724074244      -1.979041328230037E-002
  0.594579659970797      -0.202353548603789       0.242621427808580     
 -0.704058669961085       0.135232875665786       0.693325805609523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5519417954808        5.07288964080575       -14.3952656065315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.36038726679854        10.7070871885657       -8.47164773058942     
**************************************************
     Configuration num.    291
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.792995635061526E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80980791570149      -6.034303826919290E-002 -3.591727179469451E-002
  2.091643757649744E-012   7.91885228455732      -9.667389572042592E-002
 -2.788920585393481E-012  5.956507902362556E-012   7.73888815381624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71100692273436        2.21999933894138        2.67813616425413     
   3.91102418646947        2.38074448995761        6.82156043631680     
  0.174684561669158        6.36528995993500        2.71278541832855     
   3.99594393441662        6.32951829245599        6.64460618619102     
   4.02104363377627        6.28338340793765        2.97658814677630     
  7.270493044659906E-002   6.24568397960444        6.51640100057704     
   3.79102309715811        2.49847401839686        2.83185182076063     
   7.76977324296904        2.34581592039378        6.70669910394393     
   5.83972390386141       0.347628640917468       0.865490100844731     
   1.97839354711380       0.473056724280404        4.93397930061309     
   1.90129766144108       0.358904566782395       0.969138898312133     
   5.80328597112326       0.501208224500582        4.73493732271665     
   5.87202146076423        4.43112254514832       0.944650499431076     
   1.97700808630488        4.42597269302154        4.75754030916654     
   1.93835654470154        4.46146242693875       0.880156681237333     
   5.88200161689641        4.44270831448444        4.74395197534555     
   6.07338775565598       0.285831414594841        2.77312241339742     
   2.01490642237683       0.550784030299903        6.82178142396704     
   1.79678900788041       0.233394701970883        2.85495337821582     
   5.49956021245886       0.470819047414933        6.70327879134660     
   7.73298990171648       0.574536329693707       0.642763692827538     
   3.82765217067641       0.915244144776716        4.48858332287862     
   3.79991073954872       6.539434238549244E-002   1.07132177436752     
   7.75683897832839       0.235466580896928        5.03752935917781     
   2.18310495741243        4.74621328757076        2.84691002163275     
   6.03273151751983        4.18831991362812        6.72249809043048     
   5.56906776655533        4.32418161851470        2.86047922092130     
   1.84060602418782        4.06936800388305        6.75951950462241     
   3.92002560042586        4.72502640732971       0.809684281599602     
   7.80853342235519        4.51156936257802        4.61434756067745     
   7.75187691145576        4.29214694170133        1.11171193243589     
   3.86505020551464        4.14249963730169        4.84280748996514     
   1.98947080709009        2.42337705389498       0.957341920422001     
   6.02937459683574        2.42213053832570        4.72210402240756     
   1.58987947769619        6.38902850978862       0.685658494601187     
   5.74351838725495        6.39413466124049        4.94735676941502     
   6.20669220601850        6.28244952011356       0.636710126766320     
   2.34373856051744        6.39654227645393        4.90697198378243     
   1.40302383803144        2.47597486727979        4.41020376627095     
   5.45818377033092        2.39596238491398       0.989258329900336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.981760662246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.362026576429543       0.362835655992000      -0.178335687455976     
 -0.125579743283986       0.491570222206501      -0.244700230025470     
 -0.770817771594318      -1.354190961684827E-002  0.509976676746855     
 -2.004267317734414E-002  4.982572936354278E-002  0.800856946207715     
 -0.237187679351077       0.922116016837219      -0.584522518692829     
 -0.384717281353893       0.578488693496909       0.296949526486397     
 -0.255573133625257       0.370335466010075      -0.608576564525587     
  6.924140564972199E-002  3.610088056426983E-002 -0.588101405917564     
  -1.38876125798403      -0.226532245662448       0.211219892843149     
  -1.51068242819631       0.756074451003679       -2.29115959955147     
  0.422954672890011        1.14345136260058       -1.09145250533513     
  0.266434283561121      -0.542566612402446       0.477385188120321     
  -1.30606210230843       -1.12717328604768      -0.756709729296846     
  -1.37194384875752       -1.08377441353741       0.163119706709300     
  0.392530860666682      -0.618076060342069        1.02525911488881     
 -0.461847305077037       -1.88072188479888       0.550054638562403     
 -2.990256513771886E-002 -0.228687076556137       0.935951278044809     
  0.517827980721684       0.167808738405162      -0.787188147416499     
 -0.252744900610355       0.303924589700464        1.37011488998027     
 -0.117111893430717       0.317908204362645      -0.529069562924297     
  0.280120498226273       0.242624882729416       0.282076886906062     
  0.609649222285678       -1.12518965054025        1.14664019590922     
   1.24675650418483      -2.807932888090878E-002  0.271031954490175     
  0.498973114725654      -0.441951112923166      -7.034332287538846E-002
 -0.487632664570266      -0.280419020113250      -0.391554200692649     
 -0.179037570153360       0.310743689061545       2.493796998273432E-002
  0.535550798409653       0.775392878978791      -0.575443115598041     
 -8.694293392504196E-002  0.429100399867544       -1.67321049462030     
 -0.690312855066943      -0.254595075759537      -0.316395052558821     
  0.252733764943477       0.840049343007472      -0.322039596850156     
   1.50942219896404      -0.970355754337482       0.224831392982339     
  0.881628570271439       3.483044621577665E-002  0.600278085353069     
  0.311422160735421      -5.189958773707484E-002  0.858104797270931     
  0.206524251930675       0.214722068151214      -0.179373534923344     
  5.145744281274170E-002 -0.518361588003740      -0.162034637972127     
 -0.355612827944709      -4.490240240688504E-002 -0.628901867156553     
 -7.112855854988710E-002   1.52957928094964       0.181012979526310     
 -0.205538843436203       0.413614876374939       0.339190796482187     
   2.02832422787490      -0.366010035078228        1.63709374276227     
  0.594555994948263      -0.493200674786457       7.106538281499432E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.703501406501574       -11.2408340549387        22.5838155359671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.11253766792116        3.13948519409046        8.69971654984655     
**************************************************
     Configuration num.    292
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.792995635061526E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80649407409988      -6.651988217787642E-002 -4.143538875430881E-002
  2.089783335385013E-012   7.91688022270845      -9.083691770419743E-002
 -2.788666602715205E-012  5.954648068002445E-012   7.73701989915784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69759890532290        2.21776235688575        2.66843986716063     
   3.90143714968010        2.38205241433893        6.83276163557484     
  0.167606808971632        6.36155573851328        2.72413017741379     
   3.99400614986624        6.32205353609366        6.64721956084831     
   4.02492537091953        6.29473554849979        2.97132784958481     
  5.599306906548166E-002   6.23834651251911        6.51062373252086     
   3.77716074041941        2.51599361516699        2.84590143912506     
   7.75996313995406        2.34412634962102        6.69626294715389     
   5.85372350529185       0.349666378187692       0.872617607224160     
   1.95510922160740       0.475258835584424        4.92354197023074     
   1.88256820304715       0.361094484266971       0.985148565144385     
   5.80216862328466       0.506352516515652        4.73672244397804     
   5.87159426675011        4.41415418781936       0.947975321170276     
   1.98092356627054        4.41697686628865        4.76830170568708     
   1.92406495937348        4.45354490699449       0.885497102965057     
   5.86458835045119        4.43757433277621        4.74488599067174     
   6.03468698264196       0.256943062395036        2.80179594376937     
   2.00830219667294       0.544417645934742        6.81132182250985     
   1.80205054629713       0.224448191287790        2.85219338397374     
   5.50174541650119       0.509085871484296        6.68861210922199     
   7.79227910126212       0.601723547841992       0.633507607116031     
   3.81165965326697       0.903457530017138        4.46265707668400     
   3.81535833580866       7.347404412098686E-002   1.06883992278697     
   7.76033292227359       0.221231614939441        5.03420594577430     
   2.17977394302538        4.73317657333881        2.87778979283672     
   6.05664838126348        4.20130092499697        6.69932066163156     
   5.53082136800022        4.31357609989607        2.84788132643593     
   1.83772868934126        4.06383143244995        6.72745694872321     
   3.88325971070781        4.74862845837489       0.777021639699938     
  2.520292136949388E-002   4.53629038253853        4.61221688902543     
   7.78004636911397        4.23334942180823        1.09462693441754     
   3.84721590907805        4.16482632775564        4.85791180635195     
   2.01073694358531        2.40624424242277       0.939739445507210     
   5.99986869308114        2.40615529551204        4.72175041759962     
   1.57618074610701        6.38282848483859       0.718354894557496     
   5.70841983503531        6.39496023648203        4.94137205863237     
   6.22084843619806        6.21876850146243       0.645983120981875     
   2.29783642033287        6.37849419080407        4.92057434655733     
   1.37515239510854        2.50656632947603        4.38920817840531     
   5.47989370602453        2.39463979685366       0.983479173429190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.859210176084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498552979025404       0.367033004540091      -0.216778793583594     
 -0.144430303200449       0.418465072365552      -0.210753716079932     
 -0.747567602905318      -0.152485084355842       0.544588805881599     
 -0.113828332881244       0.261621199954291       0.743113371811430     
 -0.390982780536751       0.909685528008937      -0.590958680337155     
 -0.239842836970403       0.492031315180962       0.317987343683145     
 -0.204755307207099       0.282184479498124      -0.749650574795439     
  7.593150587617956E-002  9.310009409183626E-002 -0.609756036230200     
  -1.17049840695040      -0.370101699568499      -6.106155454703576E-003
  -1.17772212140500       0.613627969933701       -2.35365210187343     
   1.32279729880035       0.953648246515670       -1.66509637508469     
  4.415890054424870E-002 -0.766790061761216       0.499863254201940     
  -1.12546292868765       -1.53688779508361      -0.840426292472814     
  -1.76930970293556      -0.862686761481132       2.483624195560098E-002
  0.448582891599217      -0.714706237589812       0.737293351971183     
 -0.161023479029893       -1.89224287995601       0.265197228506359     
  0.207517227016546      -0.198220014221569       0.375567006407222     
  0.626755404992110       0.146444487108061      -0.558141473798998     
 -0.353565408251730       0.350933700646756        1.66642947273706     
  0.100429871957706       4.819776369676000E-002 -0.145640196664707     
  -1.11311388269690      -3.782895584208345E-003  0.487105805921688     
  0.694031509467997       -1.12564155662726        1.28149449462060     
   1.02932066458807      -5.272414362750568E-002  0.191404351185352     
  0.146943008946566      -0.403746166889153      -0.122612921389701     
 -0.347241761967663      -0.172847000123074       -1.01671632880856     
 -0.177427932682780       0.227796138997258       0.194693342091167     
  0.577097911150444       0.830087107821767      -0.297578416520215     
 -0.106764389581978       0.432001641109013      -0.884810789049045     
 -1.988179678779447E-002 -0.466262541751598      -0.125582594290268     
 -0.696960714394836        1.12906827377184      -0.183169465330693     
  0.603479901242958      -0.838505585718777       0.275676943040927     
   1.47067502699889      -0.152025249793844       0.632228494862261     
  0.383372440995526       0.174682447758388       0.900273877385970     
  0.325476240054058       0.602416697644993      -0.269343868079193     
  1.464024641395092E-002 -0.435610995366290      -0.289912148791476     
 -0.167208925046497      -9.513784680556252E-002 -0.557763322804919     
 -3.793058200017680E-002   2.73496538999205       0.213350531616771     
 -0.118472365872249       0.613015353285668       0.399418697254374     
   2.36843449356638      -0.833013329489063        1.82371275593647     
  0.440817427959723      -0.609564683437269       0.120263098180816     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.46650105966069       -3.70310036072758        25.1127037336451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.30995296916320        1.31030890367218        7.81753566411426     
**************************************************
     Configuration num.    293
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.888444262688857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80319347638764      -7.000351448232123E-002 -4.698984196571993E-002
  2.085029889270306E-012   7.91424762020465      -8.484689393303162E-002
 -2.789760541518447E-012  5.956183162659684E-012   7.73540626741561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68266867595495        2.21831836674595        2.65753001782028     
   3.89130512204130        2.38697336839139        6.84333216791486     
  0.159090570002132        6.35853363294720        2.73677421692909     
   3.99057327967247        6.31707229699396        6.65200373280267     
   4.02758011597130        6.30908083357688        2.96515105842716     
  3.730052981430022E-002   6.23237724524164        6.50581013071951     
   3.76177536422554        2.53583453848295        2.85957461700523     
   7.75257370595612        2.34504303065401        6.68512874481447     
   5.86528986080660       0.352249962287259       0.879797134906207     
   1.92960259800150       0.479283624903188        4.90739599897196     
   1.86604078758057       0.364859807437522       0.998424061347588     
   5.80166302130424       0.511171690762239        4.73945243172697     
   5.86827093025594        4.39555156212521       0.948671375782641     
   1.98157213840264        4.40509778897961        4.77949085027886     
   1.91008643078605        4.44388999371648       0.891798561340438     
   5.84693592169138        4.43053363082308        4.74691048788355     
   5.99654554554887       0.227896207036603        2.83780012389238     
   2.01629674665563       0.539832608199592        6.79296690684942     
   1.80203323951197       0.219160775894589        2.87207307897525     
   5.50732630131389       0.550621294747387        6.66829697325857     
  3.386961288550888E-002  0.699158553140131       0.678090022387063     
   3.80542411159553       0.878005311455146        4.45582710613043     
   3.84797659145091       8.458559331419692E-002   1.06798501636359     
   7.76373216933163       0.204487712139471        5.03060642672650     
   2.17551068473488        4.71414643524298        2.89426615449322     
   6.07996163414003        4.21873547422048        6.67861731100840     
   5.50008226290238        4.31704735873357        2.83172391363829     
   1.83070506956078        4.06355492182018        6.68434302922161     
   3.84706096429989        4.76745591511431       0.745299403491761     
  4.291861041188396E-002   4.51943122469304        4.56992960796864     
  1.615550352990272E-002   4.23063254908976        1.12952716955070     
   3.85032653261479        4.18768518552002        4.88576399474703     
   2.03711434399975        2.39314385707211       0.934173065196631     
   5.97107423088259        2.39892876461807        4.71719834815475     
   1.56186818953849        6.36846833335079       0.748559614445560     
   5.67083098546807        6.39602005327591        4.92559056169814     
   6.23178726918412        6.19677114414260       0.658253267106753     
   2.24921796890007        6.37154238240077        4.93919540947708     
   1.37784764015379        2.52480048585505        4.39442698649005     
   5.50658433468069        2.38503094571098       0.980619288312342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.930441404307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.436352134804243       0.368416336577606       6.805932869649695E-004
 -0.154860553485176       0.341318224995551      -0.184544110371156     
 -0.736727451966159      -0.293825163936804       0.583545156412524     
 -0.216722994201004       0.471435606749740       0.630787264983167     
 -0.561276857707941       0.857417023839529      -0.596259155268762     
 -0.100519726554577       0.417675982184552       0.340698584105466     
 -0.126810990159092       8.572083521244560E-002 -0.716246046323837     
  7.297805406597851E-002  0.113019591575283      -0.596640853743318     
  -1.17757830478270      -0.402949335469820      -0.158298672168088     
 -0.687055123637325       0.447793355441689       -2.24470696457175     
   2.33261757338244       0.586960337695046       -1.76168209303566     
 -8.614138851636431E-002 -0.916212088105891       0.584596257516595     
 -0.752354359498140       -1.49015035064383       -1.12508073710308     
  -1.73772041926095      -0.480022320254298      -0.330207295847880     
  0.798930370683742      -0.776104635367975       0.331347387154345     
  0.135196595372470       -1.78682129980561      -9.684616321115698E-002
  0.463298475506906      -0.100857464064642      -0.410477463852947     
  0.637598167903397       0.157731254730933      -0.139006633998601     
 -0.404939376440464       0.386078795113053        1.34032106346600     
  0.250647949519304      -0.220156201907508       0.431314637795496     
  -2.09094538002789      -0.123782729177124       0.550565256543335     
  0.625333381126854      -0.923698991232759        1.18383975893633     
  0.529432178738160      -1.940111126939249E-002  0.113977210658374     
 -0.186230181430298      -0.291018197934095      -0.161672277260922     
 -0.188289447705536      -9.995538861408498E-002  -1.42967333873983     
 -0.133817236683714       0.119232052615530       0.470631342183889     
  0.581515071563453       0.766460351615345       3.533476311732898E-003
 -0.208199695027331       0.400638296145806       0.282757741192646     
  0.627134739992836      -0.532191244588535       4.903229805334652E-002
  -1.30792658094922        1.22720055163805      -9.609871621382045E-002
 -0.720849821188008      -0.560931325588692       0.325346112940978     
   1.50386616389051      -0.211559441558123       0.583148983056234     
  0.425427694727299       0.322030267064255       0.850882257416298     
  0.395963946003198       0.823786418191978      -0.351553944482687     
  3.290627121653297E-002 -0.191429776808050      -0.362352377015099     
  4.229297647249167E-002 -9.603063693501208E-002 -0.422277467215474     
  5.304190725242935E-002   2.70797066830775       0.293719615328907     
 -3.408771331033177E-002  0.604415301264829       0.388594346415839     
   2.24264098248377       -1.26870498762396        1.63040704869034     
  0.287558685441936      -0.425336272535158       0.223438346178614     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.12305552110134      -6.624889550032582E-002   28.3734861724895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7112786557218      -0.750801931435829        5.32043510962983     
**************************************************
     Configuration num.    294
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.888444262688857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79972351096119      -7.420141775974870E-002 -5.275423175548982E-002
  2.090607050501709E-012   7.91217361123832      -7.851970811710902E-002
 -2.815179037397871E-012  5.931305647859646E-012   7.73506101375589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66624086399887        2.21951419303394        2.64871059684008     
   3.88022074745868        2.39310634960643        6.85398188866603     
  0.148638346538571        6.35560237521879        2.75235618634519     
   3.98490641692358        6.31390183986961        6.66033274825173     
   4.02910085843389        6.32515733664081        2.95859654830041     
  1.844421934825140E-002   6.22762814087254        6.50250380971328     
   3.74519862938775        2.55631109285859        2.87263985674543     
   7.74630730459516        2.34430217423828        6.67281003651949     
   5.87430660451161       0.353491822287224       0.886974495816331     
   1.90287240175533       0.483373568200249        4.88676081532879     
   1.85410543530092       0.370218304284628        1.00681225010560     
   5.79999546905222       0.512222098730071        4.74559225205800     
   5.86342519750430        4.37405943140985       0.946590918692618     
   1.97801963211523        4.39112084358550        4.79079663347066     
   1.89844115277822        4.43353157674787       0.898867985263520     
   5.82985770437633        4.41961721341140        4.74972182902495     
   5.96507578555662       0.194245327733199        2.86773142214208     
   2.03532639424246       0.534558003979241        6.77312431511010     
   1.79163559071702       0.217789077204769        2.91298668834700     
   5.51331965168234       0.588234440241136        6.65437990841890     
  5.559165381139793E-002  0.724252418396884       0.687760673571140     
   3.80877232941077       0.835740074166697        4.46708639439406     
   3.88873680310500       9.813400195549782E-002   1.06797691690444     
   7.76087296970688       0.186063023194143        5.02273693591851     
   2.17142956103957        4.69201817823944        2.88642329421020     
   6.10048317717740        4.23691696324282        6.66529949804442     
   5.47745097545644        4.33114008403308        2.81521675525030     
   1.81767704833720        4.07410322996693        6.64494891924421     
   3.82004468660177        4.77652053895962       0.713269923449652     
  4.427990436581847E-002   4.52265946070751        4.52571281752773     
  5.031817258398042E-002   4.14906856564419        1.13034658842345     
   3.87291662057352        4.20496917351509        4.92495846837995     
   2.07222414608883        2.38142613187861       0.938733345656819     
   5.94755784833951        2.40418840285400        4.70915334955754     
   1.54999759575422        6.35122904269994       0.772458850431755     
   5.63050680841705        6.39603516472967        4.90035027219537     
   6.23999743336398        6.21348504400566       0.674330599022071     
   2.19908846946007        6.37624443218227        4.96504374844613     
   1.41432225052750        2.52358740803084        4.42532415415270     
   5.53872951549946        2.36977444740707       0.981496417323202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.177532447211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287315903179894       0.308889015250132       0.437767409088336     
 -9.387539341190698E-002  0.219420169181208      -0.193953208802074     
 -0.798014682954843      -0.364762577815967       0.601564358575037     
 -0.247044255779257       0.707089172670428       0.435910188008617     
 -0.694129949681074       0.802179640453999      -0.561598173283878     
 -6.036347603704249E-003  0.398154404530132       0.367094189369782     
  2.155242818021713E-002 -0.197289046193103      -0.521691842235366     
  2.395581499465344E-002  9.085538178168609E-002 -0.580224834611725     
  -1.09723529642715      -0.470054947395239      -0.184524717639200     
 -6.790103918318674E-002  0.280102701983934       -1.75286709418597     
   2.93733387388542       0.174970060365944       -1.44057839495397     
 -0.164821320256705      -0.972825639063113       0.626590193848043     
 -0.397548674307464      -0.765206628317560       -1.37517470543072     
  -1.32865638174320       9.695869003194565E-002  -1.01600924540414     
   1.19049272483462      -0.681249328265853       2.068763556427078E-002
  0.378841399849478       -1.54391844569006      -0.467169009124757     
  0.711355506598838      -4.599465290772940E-003 -0.982813708950531     
  0.559086704763325       0.217354203428151       0.370401232820642     
 -0.399098740923778       0.398154542619919       0.316089696001395     
  0.343456572141506      -0.342990308825574       0.800843816273239     
  -2.40870655030279      -0.177573780922974       0.482797818034870     
  0.442733348686460      -0.581458075374631       0.902447432190055     
 -8.360605495879964E-002 -1.339902532998693E-002  6.907448742963705E-002
 -0.462815695800063      -0.121201562982591      -0.141210798415689     
 -3.725901059830220E-002 -6.604374146155215E-002  -1.24519540129284     
 -9.842447609740312E-002  8.761385330857163E-002  0.663042817539847     
  0.591479916869577       0.653312514793527       0.350273118434938     
 -0.319317824967453       0.247854141601246        1.40626810919411     
   1.00135440292905      -0.711800644056555       0.216661561091162     
  -1.31806386292189        1.07542023606088      -2.933234876573927E-003
  -1.72109129289924      -0.251797064708267       0.221132793098855     
  0.806277454569574      -0.186616655312188       0.454764231948750     
  0.414769902700750       0.423733572564473       0.773691777869715     
  0.478626366979140       0.735950918047738      -0.413257800295399     
  7.388100288704652E-002  0.103296327049441      -0.455852880173994     
  0.225963555264320      -0.123460336253589      -0.215748709266239     
  1.174658873691884E-003   1.91673795200267       0.352977013856348     
  2.350814065569949E-002  0.313057534225993       0.260912810205954     
   1.69232362881935       -1.46361657395775        1.13232803064038     
  8.246088191187045E-002 -0.212650548895874       0.282453490763365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4995297435718      -0.828449578215123        29.1093304423949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9143098604476       -1.21679151022253        2.75862614568829     
**************************************************
     Configuration num.    295
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.888444262688857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78955922465762      -0.104862384051461      -0.211333407491817     
  1.937190765916714E-012   7.86561489135085       5.878638173885785E-004
 -2.959540764207276E-012  6.063573870777489E-012   7.91752990894619     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69466189743365        2.26893542973127        2.89937195144552     
   3.77575059134858        2.43734605738186        6.98636116276555     
   7.56797028012847        6.20693504841450        2.69924877169622     
   3.70162285925704        6.47727604908321        6.87629887192024     
   3.74666641575821        6.54306775616455        2.84236058618136     
   7.64030831385721        6.31178135506915        6.67120838827683     
   3.89128503371873        2.60186175307126        3.21960476417779     
   7.66674333937625        2.25301631337104        6.53244984759809     
   5.84409868922002       0.433964156996784       0.905084884631494     
   1.94082818846096       0.417929050325028        4.91827919868054     
   1.90536140702536       0.479175546872389       0.878177117303459     
   5.72968240618405       0.322616681036084        4.82642654706609     
   5.74164248049507        4.30177103371819       0.786169344669830     
   1.80648172534004        4.43471394956135        4.97046824460258     
   1.88098711286243        4.36088870208218       0.936641099270187     
   5.68444791696913        4.30666824875685        4.80199245536465     
   5.95434906764667       0.197132510087571        2.84446099277120     
   2.00545400738393       0.461524887129645        6.87438639954713     
   1.72808719074288       0.313974709608055        2.78014721538300     
   5.44081527180551       0.612272971835042        6.80196476506834     
   7.71685280172625       0.681349266006779       0.579294256793782     
   3.79966431251995       0.360029043481588        4.58946601022022     
   3.77624199760005       0.159135123432498       0.869248592247793     
   7.70465569708124       0.441796479212667        5.01566917762636     
   2.15678478388073        4.61798796802756        2.86534088550620     
   5.87410955264373        3.80157420524903        6.83178631177222     
   5.54173047201319        4.66921807657677        2.84593481615930     
   1.49468528006805        4.32237597417929        6.95284783815779     
   3.82930994372030        4.62405909109342       0.551627154776821     
   7.62007923453231        4.14460253813236        4.43796616741336     
   7.68743496051889        4.24628911193129        1.20341952625289     
   3.69327147607590        4.44873899601327        5.04556216660467     
   2.00941455613174        2.45478568522292       0.976047336607478     
   5.56032477687845        2.28525216758658        4.69531401587276     
   1.76891737555348        6.34432040397164       0.812806436352150     
   5.77778345277404        6.27567353272492        5.16396730804938     
   5.92355147095081        6.38421193471622       0.433223901003631     
   1.67975177876463        6.30507321368338        4.79152358225312     
   1.89647668826877        2.46896850048679        4.77500229885293     
   5.41499992683492        2.42163534650727        1.16933157623458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.993954669717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.168994483559571      -0.189526589202091      -0.691101491218563     
  0.161381118372351       3.182886577824007E-002 -0.244059228535878     
  0.951928613862398      -0.280718104880786       0.155467442676185     
  0.662756323050677      -0.361020904297681      -0.158349038369676     
 -0.152659670394587       -1.09858257999902      -0.393777680839342     
  0.731253186993342      -0.115224906227662       0.321972321726843     
  -1.46930403757254      -0.113084030531296       -1.89381948446720     
  0.231637464603882       0.356029728479691       0.621745675220541     
  -1.88665745000993       0.345422652443451       -1.61519212161608     
  -2.11886335672303       0.247793046869609      -0.889857994922983     
  -1.28430189926093       0.295550608345158        1.05726961093939     
  5.238782726780922E-002  0.429894067438438       0.347337432749845     
  0.104761838791119       0.858684249333406        1.24755761903424     
 -0.524097988335302      -0.727079223752709      -0.869105658107218     
 -0.429469303896298       0.899515724763477       0.955045936628449     
  0.140000393197219       0.608013823268689       0.969677822189518     
  3.379924747557413E-002 -3.040732796317902E-002  8.462425410004626E-002
  0.125805231681544       0.312717568563962      -0.997521977558424     
 -0.304623080135798       0.259086336787096        1.52376280302394     
  0.405000835504913       0.126543821840658      -8.958222945334543E-005
 -4.774016758301231E-003 -0.114454785734596       4.233497227531483E-002
  0.653056369121348      -6.593495744897966E-002  1.810952591189683E-002
   1.57624987801171       0.280964299201592       0.673281857368974     
 -3.666620494253976E-002 -0.377797234349078      -0.574047635407881     
  0.151422761265720      -0.620369527621683       0.509344715582289     
  0.190509979321665       0.834013625613073      -0.681982036779140     
 -0.420257232365514       7.782109919683539E-002 -0.476309226907878     
 -0.352227019258563      -3.150128072175158E-002  -1.24218985547711     
 -0.455613758028771      -0.369826460242746       5.601629223648850E-002
  8.620136592947027E-002  0.331179935191988       0.655663055495770     
  0.146955279137562      -0.490917426937300      -0.510612839409085     
   1.40832179281555       5.554603631908036E-002  0.558390881305774     
  0.357200077939709      -0.587844027366593       0.126256258434878     
   1.17581109016772       0.685053393132201       0.183582045105294     
 -0.506784464199518       0.296006224122796      -0.255278139296549     
 -0.112727498190472      -0.631399702157111      -0.355588760424571     
  0.295167451233163       -1.08119142957642       0.621808199624431     
 -8.567306663796849E-002   1.41214488970065       0.582550967505735     
 -3.494967402294386E-002 -0.841484930831643       0.227603214455693     
  0.363872045061828      -0.621470522343196       0.299414747435188     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.67692821882206       -10.3048259075186       -15.7314486417988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.76892621706278        8.11468537582582        21.0905652613659     
**************************************************
     Configuration num.    296
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.888444262688857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79021895143588      -0.103601378321135      -0.211912742373007     
  1.932994932795346E-012   7.85945721385361       4.341649022536906E-003
 -2.966351153238310E-012  6.077266605137011E-012   7.92886967103670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71217563930324        2.27025849148050        2.91490641698418     
   3.77883448794063        2.43313226941752        6.98201418356635     
   7.55634200684904        6.20207754740425        2.69950162956321     
   3.68364072610463        6.47532047699939        6.88954286580244     
   3.72118193707028        6.52764888627475        2.84625124754482     
   7.64690146382797        6.32440157790028        6.70636032268038     
   3.89600498591699        2.59100175725572        3.23065903109835     
   7.66916585997561        2.24419774002491        6.54116603495632     
   5.83574988457833       0.441151829236215       0.891421907904981     
   1.94742645006027       0.423000485895705        4.92912723032259     
   1.88305369513616       0.489048184677527       0.887810657566373     
   5.74499930485852       0.319190550132282        4.82608677331394     
   5.72467739720234        4.31184262733757       0.798573236454269     
   1.80841628222596        4.43722666697866        4.97982009427613     
   1.87397005480575        4.38142825949611       0.939735406339429     
   5.67876139911822        4.31044723458790        4.82339120775584     
   5.92897337959081       0.177215998217880        2.84898116060302     
   2.00996459929102       0.435309178066192        6.85995606136820     
   1.74338425983906       0.301658731796691        2.79374876526201     
   5.39962697927121       0.614636415865653        6.78335822068496     
   7.73562228117144       0.663025683913028       0.583768072782841     
   3.78745046657207       0.371052723956861        4.59395821449517     
   3.75626380218593       0.187902065658364       0.874062583443543     
   7.69828714895367       0.425487338951118        5.00505805212285     
   2.15703219927339        4.59518571490759        2.91256908706145     
   5.85037449750099        3.80331813485728        6.84400886493342     
   5.52737759600049        4.68873372661236        2.86216266001812     
   1.51694143463020        4.31999073950776        6.93543733305377     
   3.81266410341141        4.65678578820804       0.532017752456864     
   7.62827382072735        4.18040504374741        4.44882821044219     
   7.73355738857155        4.25976292113780        1.25516439947802     
   3.67310556979810        4.46858370711203        5.01438758842965     
   1.99946421191512        2.45790224866174       0.960319107235890     
   5.50411028206108        2.26609674840275        4.72114700399349     
   1.77648162086647        6.33427415617277       0.824317407652753     
   5.78836243176019        6.25385701313884        5.15372095515423     
   5.92670422904131        6.34719039546469       0.420400769558701     
   1.65173594312503        6.29818265098837        4.79824011663362     
   1.87475340749218        2.47635539918371        4.76348827164929     
   5.44929357131634        2.45732406528118        1.14755113150350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.794865049487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.351333517106517E-002 -7.528978922040824E-002 -0.737260499812013     
  6.681587553991888E-002  9.537343268133340E-002 -0.177295012011524     
  0.918691702761207      -0.194318158891371       0.320380128327116     
  0.811798150062313      -0.291094210708267      -0.233367008607713     
 -1.657812294126885E-002 -0.974248924266666      -0.343851052900425     
  0.673977203147301      -0.205450256332015       6.296139113269267E-002
  -1.60519105364752      -3.482413872408555E-002  -2.14469384320555     
  0.130335146795400       0.477707483170685       0.614237432360568     
  -1.75778530379450       0.166199065935540       -1.40655519622008     
  -2.38416480349429       0.131183725451986       -1.19751153906406     
 -0.776694986155969       0.234374448509534       0.561242647807923     
 -0.652921334260034       0.132158057781582       0.283907817502522     
  0.413093579766548        1.12118647203985        1.02468505103921     
 -0.790625599211035      -0.675910961047654       -1.06477772051052     
 -0.328362345177189       0.376518787326337        1.08686678443758     
  0.144167116100524       0.430286107682130       0.752743375024578     
  7.583795892551698E-002  0.142454109125193      -0.173366303346204     
 -5.459227092575850E-002  0.416028767304173      -0.261789958079419     
 -0.397984463687950       0.345437036326378        1.31689238159910     
  0.688516958980829      -6.227740454459673E-002  0.328876137071118     
 -0.579808531414585      -0.120502221224840       2.360551512802850E-002
   1.00473036049911      -0.239728960240666      -1.703532876611555E-002
   1.77141758601816       0.261043697513623       0.647764467390156     
  0.143935470049770      -0.141849183124750      -0.401882242239965     
  0.151465766645922      -0.613844925633025      -0.205015437855432     
  0.405835517425872       0.799739534832306      -0.612472382831059     
 -0.362647216674835      -6.328209014406962E-002 -0.640638947963757     
 -0.405924465922903      -2.278234360972891E-002 -0.605896898524418     
 -0.149505160878205      -0.603522997658387       0.253092259582499     
 -0.251792195853177      -1.950647916513917E-003  0.657425703600354     
 -0.610985762187890      -0.583002362296191      -0.749366570992572     
   1.91140307128310      -2.350716252791347E-002  0.761614823849829     
  0.346164188574834      -0.360372860610235       0.133540476421804     
   1.58537680746908       0.962336610308547       0.313185141987814     
 -0.553897828436959       0.449957696170745      -0.238436199381497     
 -7.378890609281138E-002 -0.206450633794644      -0.158232288250340     
  0.161215666611385      -0.545773221782150       0.744902862580435     
  5.154990936005197E-003   1.66017580674000       0.625483968369665     
  3.750309107868183E-002 -0.981805104966608       0.350940425600435     
  0.221991315107980       -1.17813739114496       0.505392157861086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.15436761356231       -9.76568856457196       -19.7616803413196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.93304019731687        5.69254893248574        20.8988096767644     
**************************************************
     Configuration num.    297
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.888444262688857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79146113457556      -0.100991115537501      -0.209101955210873     
  1.927916591425782E-012   7.85385904970606       8.550969309247198E-003
 -2.973313332899721E-012  6.084340405847099E-012   7.94059516927330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73117686330618        2.27335919836576        2.93077324206189     
   3.78288421103657        2.43049978756988        6.97905463059081     
   7.54689478950094        6.19810734124086        2.70539017007637     
   3.66756468393270        6.47278382921775        6.90566238595723     
   3.69553243919255        6.51135509453846        2.85065452783814     
   7.65554525920793        6.33786335354494        6.74429056491897     
   3.89858563112172        2.58211598973536        3.24082864073189     
   7.67232084063054        2.23902238160693        6.55546351555073     
   5.82348192357531       0.448674310344715       0.877051874160136     
   1.94963520001838       0.428342583503399        4.93879813674822     
   1.86068794914887       0.500206963600248       0.899036301049507     
   5.76046960760474       0.317759806289041        4.82824562907282     
   5.70999445529614        4.32546891778196       0.815562830660276     
   1.80974671244742        4.43919718911672        4.98780723578948     
   1.86693483359604        4.40415686890904       0.945916879296166     
   5.67429603740154        4.31674338189730        4.84897464933099     
   5.90515042534058       0.155827148204048        2.84871636579001     
   2.01707040752483       0.414979284268308        6.84046434400843     
   1.75290213882646       0.296894511757976        2.83012591480919     
   5.37183360335956       0.617014866459309        6.77417126065260     
   7.74682482165771       0.644115619504686       0.590524866046216     
   3.78649356747156       0.382579744406513        4.60573449490493     
   3.75957452496670       0.219104876563331       0.886299034648482     
   7.69243770359459       0.408254907947010        4.99324581284148     
   2.16179746607065        4.56437819381519        2.95476456291667     
   5.83223733345847        3.82120248700973        6.85216404254314     
   5.50333367203707        4.70951973926606        2.87194935403087     
   1.53306844021078        4.31762600290691        6.90967333823749     
   3.79484880765721        4.67659378254863       0.514136325983590     
   7.62966688624020        4.21941610871179        4.47011628612985     
   7.76815055888316        4.26308280585180        1.29403556815808     
   3.68197274204969        4.49035407925917        4.99740346685962     
   1.99643083337494        2.45717599714105       0.951603745605154     
   5.46743201887751        2.26729404822544        4.75233755016986     
   1.77601225304545        6.33032859923946       0.830341608209980     
   5.79476364138440        6.23127012945440        5.14518201606300     
   5.93207987679939        6.30678299187595       0.424332459744626     
   1.62508180118028        6.31623931800652        4.81865581798428     
   1.85646276118900        2.47004106851782        4.76008871799691     
   5.48875987133926        2.47534385540302        1.13675022199287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.696333321644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.698673437347482E-002 -3.203593426814204E-003 -0.787950197952210     
 -3.556810857067400E-002  0.158852219622389      -8.164178426807199E-002
  0.881089022373385      -8.963940674332636E-002  0.449049663698966     
  0.918575303992738      -0.209693777085649      -0.305207472651499     
  9.335432948202224E-002 -0.788821807985956      -0.256471058749451     
  0.615041437118529      -0.288523885664961      -0.175011453724347     
  -1.69173281815898      -1.711408641128068E-002  -2.31579567896567     
  5.641212778453229E-002  0.563747989977814       0.596047093347486     
  -1.61991348634814       1.518976283102442E-002  -1.09742906208257     
  -2.39950673566914       0.124611056578181       -1.63455739426356     
  9.474279606625254E-002  5.118861850956078E-002  0.366104648256014     
  -1.28784478055781      -5.113058590324968E-002  0.243229789661826     
  0.487069595580883        1.08082590197676       0.767067759492038     
 -0.668080176450355      -0.399831157149514       -1.35980507490773     
 -0.200663985578990      -0.310656034041341       0.972021196690737     
  0.208462316150604       0.313928150414748       0.446430122464712     
  0.139279010202150       0.301803137515159      -0.283348583086252     
 -0.187621548061509       0.526235186332390       0.697301718164517     
 -0.505363875102181       0.419338552758927       0.728524827767561     
  0.926471035471683      -0.237409986905863       0.530154735397234     
  -1.06380939496847      -9.616048124699342E-002 -2.458430488798157E-002
  0.990660326313879      -0.376005797253901      -3.700053610308709E-002
   1.47774825238732       0.211228717993404       0.555779374455708     
  0.409519097813966       0.118434656710596      -0.209738833040361     
  0.106631240764456      -0.509093429717576      -0.765193234485341     
  0.568182489111644       0.696296507393121      -0.460299485248949     
 -0.245693961662014      -0.229570812698053      -0.633325847158218     
 -0.434673398415510      -1.338321204383703E-002  0.254512278512864     
  0.127606146970478      -0.773238142859510       0.418152413126628     
 -0.344951094569433      -0.293533229780736       0.591113992458900     
  -1.11028856275545      -0.609990416491778      -0.805300451608743     
   1.63658248403500      -0.114605327632700       0.886922772526908     
  0.279464968016121      -6.775199605814623E-002  0.107039747812975     
   1.88021339179660       0.913693699727494       0.346455464674980     
 -0.559919805634198       0.654171651674181      -0.171608281491240     
  4.587749681422327E-003  0.359703962843213       2.683829357202400E-002
  6.048068138589264E-002  1.705815679401548E-002  0.751003583229518     
  0.117676436954991        1.19826731413323       0.632508423276064     
  0.120405174293162      -0.807358320995442       0.472836142639835     
  0.131237701364557       -1.43710653123764       0.569362005952070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.69223908779827       -10.5823855387959       -23.4396641727146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.35458995331609        3.43349527459795        20.5800922484443     
**************************************************
     Configuration num.    298
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.937120973738548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79302706356282      -9.750208551938953E-002 -0.205653432277569     
  1.919980848795454E-012   7.84800981473422       1.343160544363840E-002
 -2.978575749013053E-012  6.096817087180075E-012   7.95120404489707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75114677904721        2.27841358462167        2.94505977757158     
   3.78701123577994        2.42869056470142        6.97547698686399     
   7.54037710442967        6.19330295662472        2.71357784805279     
   3.65427717004991        6.46890007949360        6.91957412028211     
   3.66976314146479        6.49254492179299        2.85549904399610     
   7.66633098979276        6.35050697157723        6.78057843911610     
   3.89698532234187        2.57250088161579        3.24595492559665     
   7.67616489680277        2.23739933591637        6.57162867162927     
   5.80603176059681       0.455714135039854       0.860949202327974     
   1.94602014532985       0.434575076675869        4.94456607791497     
   1.83863828832528       0.512341761366717       0.910804342438350     
   5.77393411063777       0.318109991433015        4.83168482155705     
   5.69647005602462        4.34234806902296       0.836308367495879     
   1.81066801822695        4.44004893629740        4.99251874643618     
   1.85968305828941        4.42597718448591       0.953929403529450     
   5.67063426681932        4.32302588211582        4.87502215160378     
   5.88365699269966       0.140605189898519        2.84225954450351     
   2.02401560035007       0.405616362163392        6.82841906432890     
   1.75736147146908       0.299155713458670        2.87810429275125     
   5.35858259421496       0.617895945379791        6.77251731052039     
   7.74333687769335       0.626543348433573       0.598354450406457     
   3.79557636520542       0.391758348033060        4.62058558248554     
   3.78495619475484       0.255070215794836       0.906767633058260     
   7.68819782024741       0.396709713712083        4.98293335122777     
   2.16792609627360        4.52580556415579        2.98521956341430     
   5.82133909738157        3.84997124117103        6.85407308774642     
   5.47268053924531        4.72547220174363        2.87348715681625     
   1.54542205088987        4.31428360467623        6.88681157057575     
   3.77878594875527        4.68171420423054       0.502943308965070     
   7.62747205790828        4.25424247435132        4.49547432088225     
   7.78229403021982        4.25826418637631        1.31954291189871     
   3.71871361828774        4.51299837337302        4.99564970128217     
   1.99741332184283        2.45706927896943       0.942806671983221     
   5.45587868814040        2.28610500446712        4.78599907385608     
   1.76619835426301        6.33640709684134       0.834325507147148     
   5.80020739363383        6.21280165475220        5.13702460480540     
   5.93419012999517        6.26847995067176       0.440904321663663     
   1.60177557727998        6.35381019189105        4.85310711015317     
   1.84484763701490        2.44928298243927        4.76376759134417     
   5.52889007757265        2.47528042357129        1.13670704649511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.730938180172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.804761148082785E-002  3.678107183430151E-002 -0.834736264385263     
 -9.876786274285043E-002  0.223909568695944       1.616008415349432E-003
  0.798840739333434       1.737405719301092E-002  0.549748024105230     
  0.988887023985041      -0.139825178406350      -0.350740302114038     
  0.210927766663343      -0.568058328363083      -0.151157293949279     
  0.510707359353167      -0.357582255967363      -0.371780038343583     
  -1.57614721339572      -5.857657081503317E-002  -2.28354171189285     
 -1.351186899805689E-002  0.632781693110491       0.577233436573524     
  -1.41891075537967      -5.518923229958569E-002 -0.680289217962241     
  -2.10033554283459       0.189409842708083       -1.87668327642925     
  0.969002551570198      -0.142109459856639       0.396458185155265     
  -1.77319785173433      -7.795399080234794E-002  0.159557414828125     
  0.495071344740834       0.575084845476272       0.501921893649980     
 -0.251784930325313      -2.492572415914997E-002  -1.60718735768417     
 -0.113741942046884      -0.957324904155791       0.788165569851633     
  0.419499731939483       0.256697961181950       0.114072098298934     
  0.226596022884337       0.380299423528277      -0.231860109313552     
 -0.254825897623780       0.619357310547838        1.40949814013349     
 -0.603007330599430       0.468141146742581       9.911516361759487E-003
   1.07647825169475      -0.359587877391370       0.606092578309761     
  -1.20337776242200      -7.834686760079174E-002 -0.114501440638728     
  0.669300070724353      -0.444421983467176      -3.514723149132203E-002
  0.753550117730036       0.100513525894047       0.412324365732829     
  0.669168772542648       0.344210625178085      -3.112409151734542E-002
  1.819566229783173E-002 -0.331797212006766       -1.07282551790633     
  0.668100566065125       0.539962245886085      -0.152295928352347     
 -8.996852081738188E-002 -0.377794264062811      -0.541107250060276     
 -0.461693155294776       4.899532740049680E-003  0.991297211457027     
  0.305232612115326      -0.806211320770782       0.510943509983941     
 -0.212592655904318      -0.503307327610978       0.472332043552642     
  -1.33684876907917      -0.548212207516043      -0.765131195300562     
  0.611749372033200      -0.210395829543303       0.900478226631781     
  0.187600646354984       0.188399762190628       9.046027401141531E-002
   1.93214871976705       0.600531188014435       0.226959099391273     
 -0.499470830094925       0.772029692450045      -6.147565982028811E-002
  9.974827989337458E-002  0.948981830321296       0.192428564479433     
  1.402069114614104E-002  0.572913703920650       0.634447026710516     
  0.218046998908014       0.164677799593362       0.569398117146498     
  0.190413151585550      -0.310428592311320       0.552729774428366     
  6.008788486291269E-002  -1.29043880261257       0.493911217753361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.57691892662470       -11.6286892393291       -26.3967719130722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.11288112171424        1.42655956634869        20.0120985530754     
**************************************************
     Configuration num.    299
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.937120973738548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96576160651282      -1.520123791338240E-002  2.719705411690513E-002
  1.945133349819818E-012   7.81821213121190      -0.135199024022558     
 -2.489669974720816E-012  6.231710063408486E-012   7.83063934183881     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53884823652486        3.16123234364507        2.87436234196002     
   3.61044252661684        3.09977177861444        6.81791773964789     
   7.74344605110363        6.93155521423728        2.75511218213483     
   3.74189630994700        6.92126229570573        6.64197419251667     
   3.72747010513702        6.90350171053814        2.72323788813014     
   7.63760136866442        6.81798758498775        6.65636580986685     
   3.46053993210293        2.80266131033196        2.93389088119644     
   7.47579633737489        2.94937221989866        6.89421203799396     
   5.57135844657027        1.09602644631996       0.882124666841173     
   1.65554302557368        1.12601238924070        4.86651774159233     
   1.61566974151419        1.10298288377426       0.947050430874054     
   5.56651979570415       0.969583563569117        4.82401502543038     
   5.65123581887802        5.00311195734715       0.874597195953921     
   1.61177269277347        4.96037968384626        4.82892319448112     
   1.61147572846148        5.03080184785860       0.889294672571297     
   5.52139727710814        4.94357143035050        4.82175521183717     
   5.27423707168899        1.18294923827244        2.89813276432694     
   1.49964407510025        1.70944439200631        6.91372752755941     
   1.93081400476137       0.702788410076912        2.90566741611759     
   5.74363521174697       0.690183415755224        6.83973069995345     
   7.60131268555576       0.996658178676193        1.03775169077150     
   3.62861081345380        1.23621216617438        5.11333305861009     
   3.56135831470281        1.15384790264974       0.710651352119387     
   7.65397053197760       0.762081465988488        4.62026131954850     
   1.60803844335144        5.13895901701054        2.91399182581374     
   5.44361331312597        5.09498111566676        6.77962760830984     
   5.65473952366799        4.69634996856402        2.72778570597513     
   1.59805313629083        4.54767219123976        6.78309843828212     
   3.63483197917599        5.05425001705011       0.925142596040969     
   7.59337952803933        5.05187988433675        4.85927846873960     
   7.66984001938528        5.16509626957161       0.703180855291853     
   3.60114877765914        4.59128616982600        4.89593970067748     
   1.57586452600196        3.10516218451169        1.34372305523526     
   5.64526553446623        2.99562683644243        5.04817741728878     
   1.67995126495248        7.01659918220151       0.385626644530899     
   5.46373393403875        6.80483582747793        4.69941463408933     
   5.62595786901452        6.96495286904802        1.07983366923723     
   1.91799977899780        6.91006643236659        5.00603380972288     
   1.50452689569291        3.05861120264045        4.58385817845354     
   5.68167056005942        3.01703203516234       0.687948489280740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.082069101212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136223900483733      -0.652564986723435       0.341073694210606     
  2.443276621517211E-002 -0.296164442631953       0.314433355770259     
 -0.229105145846811      -3.084220583862549E-002 -0.141107968386501     
 -0.417576476610909       0.197246319450389       0.686825975277632     
 -0.242535050316191      -0.378445094734580       9.088447576270767E-002
  5.070339775346992E-002  0.470321608367158       6.154662958214211E-003
  0.363096585538539        1.00076139288033      -2.328012999345272E-002
  0.347939362752617       0.440048269595237      -0.721922571156251     
  0.132830623514247      -0.730182639179010        1.47928205653713     
  5.025621196768382E-002 -0.682698706587540       0.846373311176016     
  3.707093153437693E-002  0.774801028890975      -0.853842827479292     
  0.484204909977307       0.661132240072803       0.740363489384565     
 -0.707358765327721       2.304462908681832E-002 -0.703680301598441     
  0.553053360906537      -6.588420449054125E-004  0.396010389574765     
   1.19987268781063      -0.151366678995849      -0.309149854481683     
  0.976546829437557       -1.43757363881322      -0.531124064153831     
  0.379162955221814       8.387829717711041E-002 -0.380789083421475     
 -5.204634180210053E-002  -1.23525369272291       -1.10123574221111     
 -0.504537245940934       0.118078741814378      -0.119266799362654     
  0.464155704994238       0.269035180816393      -0.872276193728310     
 -0.270410696148494       0.287903132768319       0.423060955477151     
 -0.303001072976248      -0.139165474246136       1.455329832867713E-002
  0.793660433479564      -5.128692824278001E-002  0.158303858721593     
 -0.479850005705976       0.549729258399656       0.333126972324817     
 -0.124950517456062       0.768423866267907      -0.990098674686410     
  0.385120886806556       0.301978681044348      -0.628014108380665     
 -2.306674924504952E-002  0.233280271016315        2.28909976671383     
 -3.285313048752252E-002  0.885321356773374       9.129891639416175E-002
  3.371464105506197E-002 -8.318067838749875E-002  4.507313811675297E-002
 -0.448520622706324       0.259624358115624      -0.179312078116884     
  -1.32974974281625      -0.450497347337845       0.456416295962747     
 -0.395527228650420       0.670010129486921      -0.665118641815512     
 -0.299529184757260      -0.714066669831474       0.191262896116976     
  0.721207387169787       -1.13852030480947      -0.184285903142395     
 -3.703446867890588E-002 -0.693119432029131       0.227978383656388     
 -0.176507493687808        1.71660490875065      -0.784435942727741     
 -3.278087986376121E-002 -0.508867664701879       0.187804132174389     
 -0.493201990316699       0.331840370968846       0.175273890723601     
 -0.499836541311168       -1.13088798912054      -0.279544434062508     
 -3.310302105464317E-002  0.463038832636544      -2.905492649611604E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.9118638017685       -29.7598188162724       -22.2568546667010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.88173045615584        7.84178782844442       -4.41465336020585     
**************************************************
     Configuration num.    300
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.937120973738548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97274650281118      -1.987018514074211E-002  2.722561009529386E-002
  1.943606705808899E-012   7.81534564016501      -0.130836681323147     
 -2.487127574205538E-012  6.211718368730437E-012   7.81937066745968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55766860664449        3.16126135552375        2.86690524802820     
   3.62218987279611        3.08537181139802        6.81431060130787     
   7.75151481399073        6.93326933973151        2.74103372391778     
   3.75581451972605        6.93472244972689        6.64863878591017     
   3.71564851351833        6.90092233972284        2.72959849724264     
   7.64872244896028        6.81579966811149        6.63938438842324     
   3.47301416795659        2.79968926429502        2.91478404134442     
   7.48230504261983        2.95358801668894        6.88404573587781     
   5.56251471450375        1.08693462484658       0.891429055588086     
   1.64940980881711        1.10857280038829        4.86151849679898     
   1.60249868031546        1.11618598800169       0.922155163010995     
   5.57919466771063       0.966140131215338        4.82150108044292     
   5.65449658758449        4.99950524338043       0.869784832789139     
   1.61286715817112        4.96907677160532        4.81003830010471     
   1.61506222907986        5.02158079530473       0.880157059135863     
   5.52541400684653        4.93995338628472        4.81604101302223     
   5.26897252557394        1.18300537260186        2.87829305211520     
   1.50048454029193        1.72431373310059        6.93291996958080     
   1.91780408970412       0.704045114978225        2.91329185494634     
   5.76749691842481       0.692353415840581        6.83313518156351     
   7.59950016317654       0.937883063229013        1.06090960963402     
   3.62047899082135        1.25303265463320        5.12251689313111     
   3.60170799771594        1.17144799819075       0.701836991992043     
   7.65289120324666       0.738002615551304        4.58407013159362     
   1.62422598730170        5.11484761281682        2.93152328092681     
   5.45632207261974        5.12369142769928        6.76795728988450     
   5.67749119055954        4.72484434185723        2.76392329889512     
   1.60575527165178        4.56625537089554        6.77655706790751     
   3.61066589317316        5.05066791981425       0.920876132172213     
   7.59120447716089        5.03684107547877        4.83417137760032     
   7.67118279869206        5.16866435216805       0.735906447111541     
   3.64812735698894        4.61110887373316        4.85371270637328     
   1.60171591676910        3.12578252027175        1.36647254904693     
   5.64370599545871        2.95535556107222        5.01636296265337     
   1.69567353634819        7.00748160669432       0.341409857417358     
   5.45628163944784        6.80470857911140        4.68040817539701     
   5.65376237393256        6.95755455745139        1.04762220289072     
   1.89609536190047        6.91289968006429        4.95468578975904     
   1.49946664086109        3.06315900198415        4.59577170436135     
   5.73015823424128        2.98749967165943       0.703240422144222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.104605394608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.450188261381079E-002 -0.619902641615817       0.376339707538436     
 -1.998985551100347E-002 -7.488773310524842E-002  0.110059366711469     
 -0.238171689833628      -0.213201444237200      -0.191235847453245     
 -0.526793912122704       0.163589526839457       0.503097364188223     
 -0.152959154311426      -0.392585026798600       2.495392526761873E-002
  1.224352992376275E-002  0.388349164201424       8.443310271766853E-002
  0.302477861075126       0.991575393691185       0.188695399588320     
  0.336308690283342       0.446958736331915      -0.860514540918111     
  0.585470557279873      -0.941879346624262        1.21979475117272     
  3.720644250933883E-002 -0.277585137974710       0.763366616105708     
  0.349612859580983       0.411682627731012       4.822462512709048E-002
  0.271390201557998       0.626927367643332       0.411120525761993     
 -0.707094235911618      -8.636828874800900E-002 -9.429973657173371E-002
  0.604539784946617      -0.201291415040141       0.898431387882162     
   1.07540322682213       0.112767306013367      -0.153766516333079     
   1.37030208414908       -1.31614768604227      -0.670115947815021     
  0.370467870198387      -6.599346121037311E-002  2.237683890048241E-002
 -0.120436207980054       -1.16650204712010       -1.60305150360909     
 -0.402096618316134       0.158833368783973      -0.496103309211356     
  0.452700244158117       0.319631463750757       -1.02579912468426     
  0.112634466138860       0.511482097883004       0.286919007514082     
 -0.139727285345007      -0.265149135216711      -9.518818912465067E-003
 -1.575286614306597E-002 -8.770067459658004E-002  0.157774026988075     
 -0.523803109664813       0.701214803288354       0.542122118363972     
 -0.156613903952386       0.895990778469519       -1.68320635450838     
  0.401743403875525       6.274839407098191E-002 -0.548630074739603     
 -0.101898573203276       0.132251822054768        1.47573983798052     
 -2.663591350109394E-002  0.791428961216164       1.969373249180062E-002
  0.455834140488804      -8.757410163631116E-002  5.943973587838219E-002
 -0.142953497761735       0.227023126405808      -3.984932237463113E-002
  -1.12230546993388      -0.523363043874716       0.326862934715347     
  -1.29026120631423       0.434814810845860      -0.435016395153763     
 -0.521317808523775       -1.13636635939608       2.255685283899813E-002
  0.810658544245617      -0.483346756628329       1.239254412796637E-002
 -7.559100675762057E-002 -0.369468441547907       0.316192901384666     
 -0.179096366733636        1.43258506184388      -0.653283967938833     
 -0.312235097850990      -0.501387127387950       0.296568488490297     
 -0.298667901469132       0.351151480616310       0.436885740534283     
 -0.367318296070207       -1.30294465998019      -0.194683528380728     
 -0.147101978991098       0.952048478800561       5.136563689444262E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.9418370632956       -28.8880795454666       -18.5215617888346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.29545716814483        7.86556552132521       -4.26216452253550     
**************************************************
     Configuration num.    301
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.937120973738548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97916151519035      -2.492795231950086E-002  2.775697774581331E-002
  1.942252312263488E-012   7.81181997288014      -0.127011531679233     
 -2.484605734708018E-012  6.193410274228731E-012   7.80804544332894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57626804690113        3.15879162527921        2.85956084341948     
   3.63400133127574        3.06950962000029        6.81201967776449     
   7.75726702932161        6.93390839172072        2.72608062625378     
   3.76751278133405        6.94950759972484        6.65626020999687     
   3.70209969994968        6.89506472607439        2.73658113443768     
   7.65830774630626        6.81337675233641        6.62212665351287     
   3.48616767353705        2.79938711673078        2.89524349071524     
   7.48941263212484        2.95928182063373        6.87156223103914     
   5.55526519084034        1.07595648273033       0.903510603690688     
   1.64383494286396        1.09062252567042        4.85743592118007     
   1.58944534595457        1.13060689435366       0.897527003525815     
   5.59302922225593       0.963882761834745        4.81975010664188     
   5.65603084509395        4.99403463448104       0.865710338637565     
   1.61621238086742        4.97661939526041        4.79380965447835     
   1.62138443080287        5.01206833050993       0.869463915674687     
   5.53268548047060        4.93359394091138        4.80824042325896     
   5.27115855928137        1.17854529731860        2.85563016335356     
   1.49952205044544        1.72174221212418        6.92770591935079     
   1.90011858638089       0.707081386102635        2.91918630181999     
   5.79668934087448       0.699781428832093        6.81126786053412     
   7.59976894134169       0.888361880655572        1.08626408437346     
   3.61348602229910        1.26270287564463        5.12936163591463     
   3.64157445839325        1.18653164413533       0.695074267220949     
   7.64375096349179       0.724951613231665        4.55898696471569     
   1.64102332669568        5.10340785526967        2.92253123594501     
   5.47759279893133        5.15164110176371        6.74787258772417     
   5.69683375748798        4.76155930887814        2.81720722444545     
   1.61344597665964        4.59349797902044        6.76989368090143     
   3.59268877729664        5.04044460066685       0.916563637051166     
   7.58723727174047        5.02623042296229        4.80632039652762     
   7.65236297312620        5.16475929374657       0.771571596368405     
   3.67561864636518        4.63840936481220        4.80710378173881     
   1.62205476803329        3.12929576146946        1.38840824539724     
   5.65688735884997        2.91032490803614        4.98532078887709     
   1.70975219758355        6.99565068364570       0.302639916642381     
   5.44154998331195        6.82404321572166        4.65119418518129     
   5.67649577351633        6.94545633655946        1.01633532083424     
   1.86934861022412        6.92225687519839        4.90834068819961     
   1.48861674687178        3.04684563935346        4.59839109011020     
   5.77865683542153        2.96919529993012       0.717125957837401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.149991386814     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.203780145325129E-002 -0.578621232054475       0.414942114011897     
 -7.304667832449332E-002  0.113163458953901      -0.105758067346671     
 -0.236858439519935      -0.379338802949419      -0.141703166378650     
 -0.550106480426918       0.132665126187608       0.286284097154174     
 -0.108745167977263      -0.388037342393538       1.542477547397867E-002
 -1.739145633316029E-002  0.321718881801194       0.146040815070255     
  0.253801622718128       0.944235041151880       0.405908101641111     
  0.363384349166855       0.418120738403399      -0.999452528121474     
   1.26905616871770       -1.01793700228898       0.730961370889396     
 -3.849170397109088E-002  2.355546116740422E-002  0.688412369919989     
  0.541785350654999      -0.114720980555693       0.948088511766158     
  0.143178713232229       0.568568359330230       7.526305120907396E-002
 -0.724333958944564      -0.145180271686020       0.430691661152846     
  0.532583270495836      -0.439068771004013        1.03449645893589     
  0.716310607601810       0.327890882516897      -3.658565387716495E-002
   1.56396668493237      -0.849687827695429      -0.731714638676405     
  0.297273727545794      -0.122038541328979       0.419319501927227     
 -0.174755060266277      -0.991865777458380       -1.94851893517397     
 -0.255917755583454       0.198701693290458      -0.825372323526640     
  0.382610361666718       0.378816817212372      -0.810411119983757     
  0.434250764402618       0.708140817539084       9.001791593385826E-002
 -3.541440761324314E-004 -0.338719201817704      -5.288963585924280E-002
 -0.871673978995351      -6.551734279778879E-002  8.542472517785575E-002
 -0.463906988066346       0.781484287293114       0.666650017953565     
 -0.196791085396502       0.907201689824689       -1.75683087902472     
  0.387323339487359      -0.157638912624913      -0.212974950525579     
 -0.163793939297547      -2.000655426685778E-002  0.320932219595409     
 -3.839826341414104E-002  0.579707960034596      -0.188002188697378     
  0.732143441919692      -9.871333804263652E-002  5.436504695339250E-002
  0.165348081706526       0.195057887256961       0.111785188713090     
 -0.488158280821542      -0.598850405196393       0.184837865195774     
  -1.77597875536881       0.147179103663913      -0.215304444886336     
 -0.692578155429003       -1.28963389971827      -0.242242637725359     
  0.773872695747122       0.417825322397015       0.196565143608398     
 -0.153212156875205      -7.333859224120977E-002  0.427024820723498     
 -0.192930945037627       0.580145538521787      -0.469799006322854     
 -0.544232326808008      -0.366996970236027       0.297150385043239     
 -0.161044142152521       9.643820405992475E-002  0.656351982803110     
 -0.242718668325034      -0.900911099863240      -0.149767205591168     
 -0.332690796259881        1.10389234912772       0.197312004237497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.8729500974671       -28.4019222943311       -13.4840550618808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.01339709451417        8.81533036265843       -3.90076091913707     
**************************************************
     Configuration num.    302
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.937120973738548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74874929545088      -7.590858030555002E-002 -5.240370048483597E-002
  1.585894625149436E-012   7.97157707944212       0.191906905768697     
 -2.480740675797866E-012  6.378985394420463E-012   7.89753208028217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40222404543053        3.24941323071372        2.76509741527350     
   3.48090884157911        3.21189766256354        6.71935874551602     
   7.38562379884677        7.36276152064865        2.93899162167727     
   3.50472015131280        7.10310993023371        6.84093328399648     
   3.53985690956202        7.24933148220649        2.60839829485990     
   7.51562396086249        7.11394841886094        6.93423202013105     
   3.51542420209275        3.13310096582606        2.85800808986490     
   7.39414208914834        3.20777879670039        6.63134152371688     
   5.50255671866570        1.17494541612415       0.816282969702074     
   1.54073948893245        1.21592927181717        4.80349667794693     
   1.64771431864413        1.33798397832862       0.658862922390284     
   5.35688589685258        1.22809504160252        4.76000263010246     
   5.49678531732982        5.19044185377214       0.863472311150955     
   1.64443793194945        5.23868712714104        4.77438382157917     
   1.59718398761980        5.12985337762110       0.949312114244761     
   5.45553786321436        5.21925368276186        4.76769200245227     
   5.00049806289527        1.18166867488600        2.82146290117109     
   1.38066217030110        1.60481393310004        6.62202435709797     
   1.83145853651989        1.31558517058711        2.77126433874418     
   5.80184891012476        1.19226140175595        6.65903390390943     
   7.39737762365271        1.36922802930486       0.922493890431082     
   3.43481738322908        1.15242881015729        5.07128581865187     
   3.58148966463414        1.39122622343437       0.583808099460833     
   7.34156099084334        1.32055211848673        4.41080099291774     
   1.21008462286729        5.55943600962102        2.82082057187573     
   5.15951055983606        5.26305685561016        6.78728862162844     
   5.88228146956716        5.34382250456864        2.80341432433785     
   1.92857024047890        5.09263284274073        6.84863949125547     
   3.61554573327568        5.23471563838941        1.18919486628790     
   7.42807093308155        4.95409603302972        5.04269677242060     
   7.43346591487607        5.02056666035206       0.527771062122385     
   3.56723414365456        5.34447245331543        4.30088149213010     
   1.64833774988199        3.32199716429581        1.11089192120888     
   5.31909147697067        3.21258643454885        4.69879632534179     
   1.79540242488775        7.34201056964974       0.598211728458680     
   5.52676905310007        7.23195238956665        4.78902013545371     
   5.71148815315594        7.09515319229667       0.903636666449347     
   1.38524507186155        7.28866722703060        4.98159618018552     
   1.87643095628185        3.23628748354939        4.77915851545218     
   5.71269809755540        3.20419923357282       0.872210956721499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.822730515236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.306585346444144E-002  6.921335998498615E-002  0.125219484546189     
  0.573755949908608       0.140377609566679      -0.154647811198631     
 -5.516199656488238E-002 -9.069177020269427E-002  8.137953288162966E-002
  0.485788178466968       6.670059918648588E-002 -0.504267760589040     
 -0.411130880067784      -6.182729997425492E-002  0.856094646909158     
 -0.516447206546771      -1.598194047594147E-002 -0.462645407996675     
  9.166204005453729E-002  0.254620170788985      -0.154352750335020     
 -0.481788066196242      -0.170403234789443       0.528063623322665     
 -0.366583606266542       0.921769323331733      -0.995986081852038     
  0.377622913563397        1.04401348201017       -2.13901824149144     
 -0.811628867991008       0.535040831865990        1.77629691540449     
  0.897184262676945      -0.585521724005993      -0.316798026775425     
  0.631797234003000      -0.938973047176262       0.254756783193343     
 -0.392948601928923       0.439214400756122       0.159067900987668     
  0.655857660145260        2.75506170389136       -1.03145119228485     
  0.242094548884129       0.280966861802690      -0.255831036553247     
  0.714448787809208       8.797004221338560E-002 -0.905291682827388     
 -0.277009350147745      -0.535099817518605        1.93436863424951     
 -0.262352939087613      -0.927550513265810      -0.158833979773534     
  6.297252943996749E-002 -0.102641473310972       0.924438637715504     
   1.43726011037104      -0.965218265087214       0.136914682544632     
  0.905791637825358      -0.342495753633744       0.277483889630115     
 -0.148451582808595      -0.437595312693911      -0.212580562364517     
 -0.204140244869887       0.309083074244983      -8.299554097325447E-002
  0.384262394155602      -0.565863101610733       0.384585265420055     
 -2.047528817667598E-002 -0.416290690430727      -0.283492333759627     
 -3.489655046083417E-002 -0.511159550680542       0.156804965454983     
 -7.058337834335621E-002  3.053439884808382E-002 -0.510710219922660     
 -0.921019214984487      -0.231250178906980      -2.550401069483746E-003
 -2.837663923557559E-003  0.639010656630765      -3.699566112417726E-002
  0.262839682361261       0.613805052893801      -0.330136853601305     
 -0.497893011962557       0.283099057463359       0.543277334643459     
  4.604003491646737E-002  -1.83157121947011       5.047825858119415E-002
 -8.761642099897148E-003  0.198362061056489       0.267995256000621     
 -0.683062069662529      -0.581425017039209       0.346450332901066     
  0.192131236435928      -0.407263109931721       0.342781770704852     
 -0.443635579663192        1.71823783557493      -8.243573064586979E-002
 -6.681606618360125E-003  -1.23536170030731       0.193319097860405     
 -0.451687403048176       0.754908662879569      -0.692094057799557     
 -0.977262218714704      -0.183494126277659      -2.401510963004411E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1259334466576       -23.4855581821245       -33.9722341391998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.13516563103405       -17.3647681769446        4.43900958757602     
**************************************************
     Configuration num.    303
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.961063586853325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75540821285201      -7.010638797260005E-002 -5.015365537034804E-002
  1.591242457311471E-012   7.97166983821028       0.174223281219678     
 -2.480075883558921E-012  6.386150608066148E-012   7.89372662790113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40913104986757        3.29275317695081        2.77075592004386     
   3.48129255981354        3.21652824016803        6.70701490477727     
   7.39787218300363        7.37526243028671        2.90928269844354     
   3.51722433552748        7.10619133641896        6.82423188584681     
   3.51990104514214        7.24244879602687        2.58798647762345     
   7.52028681909077        7.11335319915463        6.91137235132250     
   3.53487275133647        3.14178694410195        2.84756965410909     
   7.39824922492335        3.22684674143252        6.63139644524687     
   5.51824300238817        1.18965802060970       0.813399130505265     
   1.54003946328003        1.21577903850418        4.80044719989345     
   1.64552546779182        1.32952589606975       0.643827396148964     
   5.35249625381937        1.23962980941684        4.75980611643512     
   5.50101105053396        5.18402496936984       0.855835466348420     
   1.64142270526663        5.24921316470203        4.74421214736322     
   1.59622259668286        5.12560033039936       0.921428828601899     
   5.46105812166548        5.23146981925923        4.74852890325769     
   5.01227772093907        1.19943620028700        2.81305161220290     
   1.36553666361507        1.60289195895962        6.65135903178067     
   1.83403693319104        1.29546554581691        2.79884108973646     
   5.83816718780589        1.18994397843887        6.64187427924538     
   7.40184564176271        1.35810293406776       0.944238767913674     
   3.47920080851015        1.11787034806859        5.05669162449916     
   3.56306251909530        1.37226601031524       0.598631132075670     
   7.33509261169726        1.33109763096078        4.40295020733316     
   1.23494881640277        5.52702210677165        2.79907077268564     
   5.17943109849841        5.25500072601325        6.78817160409467     
   5.86896937951583        5.36803129224130        2.79259937657615     
   1.93781364248666        5.13789008953372        6.85200413037354     
   3.65998167322321        5.23561508042702        1.18299230698198     
   7.44145793919534        4.95098249769757        5.02044257667652     
   7.42391451192127        4.99986648976027       0.477314044575114     
   3.56200325397165        5.39133200712192        4.23758037435129     
   1.65333994140599        3.33330297734324        1.10897522424044     
   5.31117993249234        3.25064835844988        4.73734400146207     
   1.75694943749481        7.38441734540733       0.533609716767507     
   5.57432414892207        7.20972289312934        4.76986521194888     
   5.67050983563158        7.12373949914112       0.862395316707021     
   1.39139726132138        7.29816026384246        4.97972753344371     
   1.85973616195568        3.20765658750810        4.80157734391108     
   5.72107293116026        3.19818812692817       0.878662648839396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.764054199935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121426945334047      -0.153921934986266       0.163579688013819     
  0.523304976973635       0.134885724011835      -9.972102560382812E-002
 -6.597620210859813E-002 -8.035782798456348E-002  0.174813220870913     
  0.545101941482816       7.105514338686172E-002 -0.466929163628376     
 -0.219015301061098       0.194363092161456       0.782577688826006     
 -0.640623077559490      -1.296357688610091E-002 -0.579062073224990     
 -9.342757791552397E-002  0.203542031672802      -8.740404140464787E-002
 -0.490663137475410      -0.276740243021595       0.330135961595859     
 -0.854814893456441       0.798288713383532       -1.05224173595290     
  0.532492824475660        1.19711221661331       -1.66770596743094     
 -0.990259924407404        1.05825605900332        2.33677908421813     
   1.67848169355805      -0.682546006989709      -0.532540565352377     
   1.13103963871117      -0.426311172238048       5.767379814388043E-002
 -0.222968553830930       0.249325391968527       0.484222990935866     
  0.695560823114190        2.91131380378411      -0.923993219276058     
  8.951591081581894E-002  0.356009601684242      -7.167527997560397E-002
  0.683877792716206      -2.582963407287738E-002 -0.781585907850087     
 -0.141824515135611      -0.540778437197037        1.04423761004738     
 -0.206371981381161      -0.827857948111319      -0.407522613293549     
 -7.534663456166123E-002 -4.361967317140506E-002   1.13371309048438     
   1.61738154471360      -0.863989913205021       0.133396458999595     
 -0.303485750167167      -0.191343777765869       0.432420596038870     
  0.306480080408804      -0.308170331131778      -0.303187432818833     
  0.117872998828765       0.342521252858468      -0.145944602396973     
  0.108107059419087      -0.279972648688672       0.308733992373057     
 -0.128150290528619      -0.403051283482808      -0.528596281146039     
  0.117179386329944      -0.578302857045374       4.928261564433925E-002
 -2.538382647745445E-002 -0.137110040826218      -0.825942429704305     
  -1.93464057910437      -0.270065461179561       4.609742104505388E-002
 -0.113378804737147       0.604117868252915      -2.844885468085888E-002
  0.693350022743256       0.769993021471627      -2.784191147127017E-002
 -0.306967822475902       2.871533945898765E-002  0.778456890602381     
  0.102328338943581       -2.19256957302633       3.151562651410472E-002
 -0.154770917840433      -0.413549870058280       0.127679788152776     
 -0.510535332657405       -1.22193749762147       0.467111353794898     
  0.157311220266181       0.225286812839914       0.374195548979209     
 -0.347222794628655        1.12913699636160      -2.163768088212094E-002
 -6.490656665540571E-002  -1.52167576833784       4.975411298659203E-002
 -0.294339500036204        1.21629228591977      -0.753603378899300     
  -1.03358379112443      -4.562928196052768E-002  1.555913170452551E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9601271804754       -21.7696967798862       -31.1160538024652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95056720559364       -16.6417066906600        2.67186220426295     
**************************************************
     Configuration num.    304
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.961063586853325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76153140755558      -6.372662380423462E-002 -4.771449698953995E-002
  1.593547759979382E-012   7.97168281259567       0.156420604012497     
 -2.487363283282048E-012  6.369300425018379E-012   7.88819272837642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41610102969014        3.33753156912491        2.77741217940344     
   3.48282346678887        3.22400580365592        6.69196051753468     
   7.40912366829099        7.38770482342353        2.87905277084054     
   3.53008634622416        7.11046826735881        6.80640872699863     
   3.50144167486586        7.23625011083882        2.57023970508930     
   7.52207759210126        7.11359953819599        6.88457104448422     
   3.55350715770483        3.15053702293524        2.83643048768000     
   7.39913411377467        3.24658293145573        6.62988506482985     
   5.53195649422603        1.20724896278563       0.808358768596608     
   1.54121312541004        1.21975706412618        4.79180627108371     
   1.64009585512882        1.32345209355042       0.635201003098593     
   5.35077864304526        1.25008646708857        4.75831132719818     
   5.50916273587435        5.17605192569820       0.848763005364934     
   1.63705720736785        5.25967158570009        4.71326611971199     
   1.59642956100729        5.12679446554823       0.891283502780227     
   5.46711705852404        5.24511617564559        4.72752220539191     
   5.03447366180478        1.21337634247256        2.79157625349672     
   1.34876072520107        1.59012453057893        6.69366103461075     
   1.83277864765102        1.26310177516997        2.82125460835373     
   5.87222464717003        1.18702823895295        6.63761432201614     
   7.43323130431884        1.33529945619879       0.969876326177298     
   3.51808412822981        1.07789983899951        5.04839363393562     
   3.55095662287164        1.35480715954187       0.604338298566872     
   7.32951536999810        1.34830241767902        4.39351574704852     
   1.26286830511421        5.49332601269522        2.78476325522633     
   5.19764662395178        5.24275066802192        6.77680149805748     
   5.85720682602071        5.38571408486287        2.78399056867841     
   1.94884733895944        5.18226311193104        6.84133724213296     
   3.67432053043243        5.23118797889653        1.17575172966933     
   7.45348967302097        4.95852936237787        4.99769260610167     
   7.42855085699903        4.99575889759142       0.423954035764892     
   3.55245801437944        5.43637654580156        4.18165965622059     
   1.66211649998680        3.31555466561984        1.10572891425988     
   5.30295508047784        3.28211184441620        4.77870214223414     
   1.71609742890384        7.41339688924539       0.479872494086208     
   5.62096034068329        7.19086663939331        4.75776148422658     
   5.62683224664115        7.17097464165427       0.820161924127720     
   1.39709587888616        7.28724227755340        4.97869336885030     
   1.83861513120999        3.19813732224919        4.81083778670348     
   5.71317330412062        3.19003589091637       0.884611554799291     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.828721823415     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.196148308964673      -0.384528711024356       0.106174745601642     
  0.429237846080802       0.136587716798177       2.440727022615598E-002
 -5.617302492621051E-002 -6.655106410611061E-002  0.241227389092368     
  0.557395926915701       4.957105227042196E-002 -0.338950822167405     
 -6.211625875536992E-002  0.403386625802471       0.594510421251001     
 -0.740921683393862      -1.103370395035281E-002 -0.659330062187227     
 -0.269363446723368       0.191838288898715      -0.117139359206490     
 -0.450849022230371      -0.400872544804862       0.134935445422781     
 -0.872685671791248       0.660822192367478       -1.08410548547021     
  0.305835983808791        1.00728808235783       -1.09841235850684     
  -1.00010132078679        1.23632303758369        3.03874852922477     
   2.42526953857081      -0.628087735177318      -0.681255364232273     
   1.16149369217352       0.114207039177219      -0.140728146335400     
 -5.282064703295790E-002  0.125751517482089       0.788735310617870     
  0.823995207558819        2.45943484439950      -0.677051370571703     
 -5.942252314082698E-002  0.374238175902155       6.283823062198216E-002
  0.620161517419789      -0.118399887717421      -0.459226148889399     
  2.420767180072180E-002 -0.357331765087306      -0.458304135874792     
 -6.764743185290334E-002 -0.692242128315274      -0.467611501860704     
 -0.248826312881573       6.754906802558368E-002   1.07240386714422     
   1.17033020422253      -0.705951437146504       0.183402503694758     
  -1.30432751699699      -6.817655338822835E-002  0.520953106681655     
  0.612996708065795      -0.204980437863280      -0.388361082468131     
  0.466411553320920       0.356252090562045      -0.178165886922816     
 -0.144974289347560      -9.198902172072382E-002  7.420800938843315E-002
 -0.210786974331659      -0.347614977279731      -0.566972855009820     
  0.242924832100916      -0.629409136393205      -0.132205278993596     
 -6.186752146443146E-002 -0.318054931798301       -1.04874411407151     
  -2.15748325224619      -0.248698798424866       1.675740658766921E-002
 -0.256131033938277       0.525206191125364      -8.842528851676659E-003
  0.715133298855429       0.835239388435131       0.297268563721572     
 -2.321762169562899E-002 -0.264645065451850        1.08142279938774     
  7.467586876875924E-002  -1.66703593782002      -1.437497461668773E-002
 -0.276249015930743      -0.882858057804863      -2.546736113542212E-002
 -0.290110189044973       -1.72403393101761       0.571939464020028     
  0.127905571164720       0.727641871640383       0.369761819022032     
 -0.262941332063967       0.312718105625943       6.432358281678296E-002
 -8.840735724064810E-002  -1.18430710307662      -1.952236571084747E-002
 -8.796683211893340E-002   1.21182182476590      -0.694509371686362     
 -0.910918416553806       0.205732328654770       1.542686542372546E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4086005979906       -20.1894308747519       -27.2966512377668     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.18962197523842       -16.3751715247497        1.64118510920932     
**************************************************
     Configuration num.    305
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.961063586853325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76800750910486      -5.637764711456857E-002 -4.500552119185884E-002
  1.555162326985859E-012   7.97138058188598       0.139079390307487     
 -2.716011081417945E-012  6.336319491382009E-012   7.88235960697149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42357666044368        3.37951290327595        2.78514772059745     
   3.48604106107821        3.23157083196387        6.67624050412691     
   7.41999794381872        7.40010862763880        2.84961311723929     
   3.54353073651491        7.11307253371655        6.78668907110794     
   3.48232647862487        7.23126367119946        2.55436498213996     
   7.52173727213565        7.11526666124954        6.85586091493723     
   3.57088558206817        3.16079669557540        2.82575903994344     
   7.39799041571163        3.26720861674287        6.62872666855610     
   5.54333824670058        1.22727292956257       0.800451120323207     
   1.54345915913496        1.22639878031865        4.77945694471550     
   1.63188274762459        1.32091202240409       0.633190006646195     
   5.35355267795008        1.25854457021456        4.75531049932846     
   5.52047147692906        5.17007942128227       0.842493176899091     
   1.63203384217641        5.27026517072255        4.68313233090646     
   1.59818741025032        5.13275888239779       0.859827113691811     
   5.47271583412723        5.25931706424455        4.70810573174910     
   5.06802070585349        1.22745338819553        2.76067575483511     
   1.33358836645312        1.57262455378684        6.72600894348463     
   1.82563955791401        1.22204010803006        2.83735643765997     
   5.90045074664906        1.18613136296891        6.64950106270339     
   7.48176538557178        1.30266452796583        1.00157031050223     
   3.53746760202503        1.03679634189073        5.05169191607141     
   3.55113153183940        1.33689570454839       0.602189708256539     
   7.32935039528245        1.37424084883893        4.38267772461524     
   1.29018032936612        5.45942222176628        2.77380887543271     
   5.21342227227872        5.22837160831695        6.75354753634560     
   5.85065025539522        5.39622671580450        2.77706878092929     
   1.96085717684942        5.22268262585783        6.81669668292506     
   3.65611586980406        5.21997457805105        1.16986943937580     
   7.46132658998472        4.97549755459166        4.97499539065747     
   7.44575271849008        5.00586116328458       0.378369909120810     
   3.54294294353357        5.47728337193163        4.14070182934607     
   1.67515649646243        3.27469921014765        1.10434233305449     
   5.29193147427741        3.30292117353240        4.82005170153791     
   1.67270000871687        7.42191530058544       0.439219449535486     
   5.66788912826015        7.18399835206501        4.75317389751948     
   5.58232835306170        7.22629253234732       0.778586629722263     
   1.40260767158927        7.26086260924191        4.97812143157757     
   1.81696660599284        3.20592354126426        4.81093320842793     
   5.69508362780707        3.18594239911174       0.890868316029061     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.923283644828     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.233004208271726      -0.600199646419443       6.894341884635286E-002
  0.346519522770594       0.137330749922325       0.135115516526291     
 -6.852787300265793E-002 -7.580553277016402E-002  0.350902126565344     
  0.530078489972636       4.211027949304180E-002 -0.190389995213167     
  0.106602799681376       0.597994105719175       0.377592193011429     
 -0.827407109863601       2.741323984661328E-002 -0.757093381208150     
 -0.366754837369827       0.170679867021705      -0.143434743467147     
 -0.412863958568174      -0.529436776367167      -0.118162926915091     
 -0.596144560610023       0.464554325622965       -1.04724409876843     
  0.115304640149883       0.575793481288836      -0.475367548000679     
 -0.626844529142946       0.990897781977035        3.45252846212914     
   2.78070276084867      -0.575698003047031      -0.665546812420061     
  0.652355646266053       0.497566489076244      -0.347816079637136     
  0.101226899452033       4.842358794457159E-002   1.06350725627386     
  0.957100279727320        1.59446947535540      -0.389089428899525     
 -0.221218538274565       0.351453349972194       0.142019169864912     
  0.421453057433441      -0.177173069828022       6.519685764034945E-002
  5.333598746853788E-002 -0.110280667214554       -1.69857628360403     
  9.561633828854472E-002 -0.553122750382566      -0.562552672676220     
 -0.328333832983977       0.216123875023994       0.710044899260866     
  0.245861312207093      -0.444635292888912       0.147047253477620     
  -1.64021346393997       0.101347354203380       0.411078002341365     
  0.664510067778288      -0.125246493254309      -0.441817629005804     
  0.589289454938841       0.322566485779530      -0.143862626282832     
 -0.339907884206206       3.966713442599352E-002 -0.285589099296083     
 -0.250057975904473      -0.234962655090486      -0.361683283163760     
  0.294389046400288      -0.622415961818757      -0.348040531310965     
 -0.121395480028804      -0.552499218470654       -1.04333183410589     
  -1.56187147053953      -0.161984988893158      -8.419647139343461E-002
 -0.321422288776924       0.334924048288492       7.532454459638180E-002
  0.448768093050665       0.854028255188661       0.565920336933570     
  0.226977405694871      -0.557144944116536        1.36201282223345     
 -8.344978995986197E-003 -0.429954453631265      -4.732645323384364E-002
 -0.323256793027744       -1.11816337985250      -0.242616634722510     
 -1.320464315625357E-002  -1.96716299448279       0.702903944121948     
  6.732646386200612E-002   1.00879889826618       0.362470919107665     
 -0.172550712118767      -0.529404123471685       0.175028624385509     
 -0.115225960774323      -0.577881691373134      -0.125869407859668     
  5.280273709248128E-002   1.04258423850949      -0.657925314942546     
 -0.668195118557114       0.527817769958270       1.194908804707120E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0853595884680       -24.1707217044054       -23.0791890641137     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.56681578963677       -15.6684905481893        1.74939895065025     
**************************************************
     Configuration num.    306
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.961063586853325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77452611218578      -4.868057818939275E-002 -4.306851855585023E-002
  1.561389028827861E-012   7.97093792514639       0.120344483420103     
 -2.716186487464392E-012  6.322230243102519E-012   7.87670475325875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43280939882871        3.41748476000425        2.79250060490535     
   3.49101201548697        3.24037842260857        6.66079559215641     
   7.43004374447657        7.41185139672420        2.81951914285519     
   3.55735519549122        7.11650447521860        6.76488811119407     
   3.46336404195971        7.22676504560754        2.53831216319852     
   7.51810923129908        7.11672333954605        6.82325268485067     
   3.58846290207786        3.17188294800194        2.81501318310545     
   7.39531841921727        3.28777890782518        6.62738420053505     
   5.55355098239053        1.24893241972900       0.787318238655521     
   1.54605410838320        1.23460777324231        4.76602094572624     
   1.62125251876009        1.32086414348662       0.638264100566457     
   5.36132087471305        1.26536340085464        4.75044161256699     
   5.53457614998370        5.16623249694490       0.835022904976127     
   1.62687230598425        5.28159591109366        4.65523342517090     
   1.60124386695303        5.14253897530406       0.826290100674131     
   5.47858198173982        5.27310097736859        4.68730595603842     
   5.10582580684423        1.23985400826608        2.73123271040600     
   1.31934894504357        1.55684417041978        6.73587461287373     
   1.82022235670412        1.17029092511020        2.84742492204499     
   5.91936339284504        1.18920813713991        6.67177065789100     
   7.52924361427248        1.26710059807349        1.03555963146168     
   3.52979132899176       0.998659109457252        5.05766750027727     
   3.56308064148018        1.31759534862634       0.588084158180384     
   7.33950389196592        1.40589240937515        4.36951117519947     
   1.31152771831043        5.42619816291363        2.76400571356815     
   5.22694311395900        5.20837081555393        6.72256394998545     
   5.84819437447974        5.39908214611858        2.76601030806519     
   1.97003460197240        5.25573441678101        6.77745046730625     
   3.61271647663185        5.20209726037651        1.16159163790160     
   7.46419328361993        4.99729181950927        4.95044774922737     
   7.47168986853744        5.03188298736567       0.341462922128890     
   3.53645721172759        5.51004398440730        4.11579556777629     
   1.69193113605070        3.22944499321517        1.10125790773663     
   5.27602664071512        3.30941485167284        4.85463772706084     
   1.62796993053652        7.40608239149625       0.412417527665023     
   5.71480597393594        7.19048314041155        4.75407593706823     
   5.53372809570473        7.27506043018255       0.738498988579124     
   1.40846108585609        7.22377160809824        4.97464505323685     
   1.79410204604716        3.22887560173791        4.80003954450081     
   5.66510477010645        3.19175112927621       0.896148073763602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.017774101281     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263203955221016      -0.767426409597637       1.972088652432970E-002
  0.224504976444378       0.126105682844615       0.237456284179577     
 -8.625134986464880E-002 -0.146591596455388       0.475157698079560     
  0.443793919746389       1.804870146037075E-002 -2.701642251442665E-002
  0.256263387978922       0.721531439300975       0.152013182521909     
 -0.859710685075678       7.465487946779041E-002 -0.813512987390845     
 -0.435737624769027       0.156451193649147      -0.177089994022445     
 -0.357791187855859      -0.592463965945726      -0.353262379214185     
 -0.353519557915734       0.210417570548451      -0.857835468378055     
 -2.162074189066325E-002  0.156738057211522       3.286658483224325E-002
 -7.968557445865472E-002  0.357769608252371        3.22487960539773     
   2.52639121864360      -0.622099517055729      -0.519666971188714     
 -7.618436341356927E-002  0.732330936126132      -0.571367814921689     
  0.276369144084238      -4.161678639721871E-002   1.36657418816636     
   1.02784150175978       0.993333066051536      -0.123657153205837     
 -0.322818731156488       0.322016267546634       0.253355101509043     
  0.232318847333576      -0.215279856709646       0.579748123792640     
  4.946775480036491E-002  4.775265799846586E-002  -2.13974476190917     
  0.232505151479082      -0.394560171039552      -0.725646923618138     
 -0.327507508078945       0.368400306234895       0.145451518158433     
 -0.743283666742498      -0.117706270251041       7.319895297305529E-002
  -1.15486574394613       0.339497124150914       0.198100178818744     
  0.505727373242711      -4.868739412375821E-002 -0.475092523668255     
  0.464550093219344       0.291866792192365      -6.719189444004597E-002
 -0.481111658325183       0.100845197352027      -0.676012350404494     
 -0.240026523934549      -9.399214987094438E-002 -0.105097506770376     
  0.258511119448658      -0.557686720389346      -0.451812085775270     
 -0.150359261913591      -0.771818434699002      -0.935908474809239     
 -0.508455018291414      -5.365429357932228E-002 -0.209778348341198     
 -0.372082653198822       0.119869738381245       0.148980597956656     
 -5.104488635872969E-002  0.771863731451113       0.759650225168735     
  0.426172109751764      -0.768795414233697        1.52421888898348     
 -0.105521139217961       0.589688029073056      -2.602243176120375E-002
 -0.283986307019796       -1.08140738487785      -0.475069032266581     
  0.273718804083000       -1.73676685205171       0.874066772262074     
 -2.181921849929406E-002   1.02917572414050       0.298817730094187     
 -4.250382232231879E-002  -1.10659463197596       0.278424498806612     
 -0.149942034992266       0.253710557499052      -0.244474124218296     
  0.141773353119665       0.655376419578793      -0.655754333641336     
 -0.373002283450692       0.689264722433132      -1.030075861485871E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9407932953646       -28.4565789031903       -21.1095028568911     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.17737964998032       -14.3076249728936        2.58276393560759     
**************************************************
     Configuration num.    307
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.961063586853325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72451835499489       0.157484607365544       5.399721496423667E-002
  3.877448438394036E-012   7.94811745122361       0.117547269463779     
 -1.656823028644034E-012  7.156321119725732E-012   7.84494154497443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59904243499438        3.29895372087665        2.83597462091895     
   3.65758460394434        3.08519451508429        6.65589267496538     
   7.57277675523126        7.17313462976811        2.91270877430060     
   3.61734104162606        7.25204807556505        6.77076862826755     
   3.85836236257157        7.20425615509600        2.95925822359981     
   7.53804008174648        7.39612242039729        6.64650951681539     
   3.69117526918880        3.19481336303035        2.63626780313237     
   7.52675433120246        3.12359764592630        6.76370642293581     
   5.66635976891458        1.28307309843828       0.677336882975214     
   1.79832669541732        1.13398177282165        4.66470212077818     
   1.75244146022874        1.14016416480924       0.705377558865304     
   5.69136901159734        1.26178383512526        4.59488664634503     
   5.62367543691519        5.20854955730940       0.799403752885517     
   1.66456883984667        5.08043963394844        4.78189614567121     
   1.73592070102019        5.07000488136835       0.834343321704222     
   5.56379771848173        5.20281743376615        4.76431825864070     
   5.99313607406773        1.33557111104772        2.64492224714159     
   2.17968922617258        1.30211138501839        6.60676787916418     
   1.55452802409914       0.869239972690634        2.71932964292354     
   5.47279092342409        1.26842698256581        6.52708109665417     
   7.58612323527833        1.14676014030337       0.167262143965572     
   3.76112045683947       0.983286252524246        4.50978519932372     
   3.67429478999927        1.22747799493719        1.02353466389152     
   7.61463432583404        1.48758568320017        4.88123901209620     
   2.00122789766585        5.39017834067502        2.74159620674221     
   5.90493118198374        5.39374200661385        6.75130355571784     
   5.30779011686831        5.00233294519057        2.76061621383710     
   1.55937947785522        4.84132955236787        6.78952587973711     
   3.74918762812126        4.97437188837094       0.366787487671780     
   7.49243744463568        5.14281943317542        4.58986159737858     
   7.58687193448717        5.25692180514597        1.23959698620414     
   3.63285152253659        5.37030135477850        5.05912393549327     
   1.77117983084620        3.06850277684774        1.13938929569597     
   5.46906174109619        3.17358396717891        4.80653932464894     
   1.74519521120993        7.07495182867623       0.417850965609287     
   5.84213688491624        7.21301268688555        4.52275489139478     
   5.54275807080542        7.14195489818444       0.945436926940276     
   1.66324908086266        7.09127603887522        4.95304390327724     
   1.85339107631271        3.13122598809590        4.59349756340918     
   5.89820849384092        3.20691794286795       0.934050375787323     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.379664931719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.242860358359270      -0.269180074709052       0.106360333886688     
  0.447437203790931       0.829722660548654      -0.422026624069672     
  0.505233296577275       5.698285142598698E-002 -0.878466671330213     
  0.708531648438012      -0.573767285899120      -7.326173343806239E-002
 -0.697331914259808      -0.343790325216075      -0.848599741921515     
 -0.189488020745466       -1.61630655262160      -0.287957521510021     
  0.199124038864605      -0.228389475276707       0.536856163050892     
 -2.553231833941190E-002   1.28354565659387      -0.639122587201068     
 -0.321209526234948       -1.20109613353325       0.721607669421902     
  0.210569669206988      -2.978409705090146E-002 -0.727368000639050     
  7.540117762958123E-002  -1.15587275037956       0.808880022803184     
 -0.437901361529219      -0.180979446942375       0.112863901557589     
  0.449121490208028      -0.274375767872632       0.387533437303635     
   1.56196132047193       0.651801442327665       0.297404228034705     
  0.781608081262788       0.619329552620455      -0.567241977077705     
  0.190282567517825      -0.341010848085518       5.074427028089717E-002
 -9.571449106187079E-002 -0.309234234369871       0.117035950156499     
 -0.847295027143928      -4.644780948609811E-002  0.241591627686849     
 -0.135081653206842       8.512539334531916E-002 -0.616616629039820     
 -0.363259478706818      -0.540031505370248       0.986845753755373     
  8.485876387554964E-002  0.804034925105620        1.71839174529172     
 -0.161693001159172       0.339942992520284      -0.310444462522932     
  0.863748569916832       5.571762841261872E-002  8.602571606358662E-002
 -0.252125986270778      -0.143803198467507       0.224294555983087     
  0.337030275428536      -1.196699219128017E-002   1.04820673052470     
  0.346027087707157      -0.211834649342796      -0.803016976241958     
  1.692643828186101E-002  0.518823248861026       0.617060216049551     
 -0.630490092703318      -0.458072549419012       -1.43154299043420     
 -0.479774448230961       0.205678981253645       0.815468479185719     
  8.496769489203150E-002 -0.213426750701325      -0.293426634226030     
 -0.767836903351410       0.206773965735975      -9.770183101461560E-002
  0.226984601566631      -0.321991882991035      -0.315082582499328     
 -0.583338248941275       0.586403848593531      -0.414371669638941     
 -0.264656927216107        1.23925314821881       4.462271223848700E-002
 -9.083412952068737E-003 -3.878316485863810E-002  0.640219737964797     
 -0.288274900708897      -0.145134147200805       0.541286332064986     
 -8.911986009321371E-002  0.866766968703290      -4.982905693779471E-003
 -0.297673727144106       0.268414884016532       3.748525501057328E-002
  0.436457842848353      -0.241200396151472      -0.439077349778375     
 -0.346684643283659       0.279694180882303      -0.971674690671919     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.10658102329250       -15.2238163907867       -13.6634669391751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.17353227866010       0.225609611582902       -6.68363375236478     
**************************************************
     Configuration num.    308
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.988270226891506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72511879826032       0.148936924392642       4.795158542803177E-002
  3.878715091575121E-012   7.95474534639662       0.122802745258612     
 -1.658300380032278E-012  7.152221946950316E-012   7.84447056552430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58008360133554        3.28688104414795        2.84026607304098     
   3.65412921731497        3.07802077784453        6.65365963965300     
   7.59594036867271        7.17592836090054        2.91096196026955     
   3.63239621725381        7.27063916359144        6.75799216295362     
   3.84165364575991        7.21151504722808        2.95997839341132     
   7.54262433455779        7.39021159896372        6.65971645878522     
   3.68477991117595        3.20336500007716        2.65164843365964     
   7.53254603139105        3.10553587263395        6.76289120279329     
   5.66888876540289        1.27338339167864       0.674098214109414     
   1.80284473472801        1.13413572276653        4.66519586658030     
   1.74806819721166        1.12185323377804       0.698725653791155     
   5.69847865641948        1.23971259990221        4.59765173603144     
   5.63423733738376        5.19580187820491       0.793705230967202     
   1.65906978308603        5.08778458618544        4.77855729984851     
   1.72516786554570        5.09221079961518       0.820996555232754     
   5.56282432491918        5.20516374190904        4.75843350984882     
   5.96553120653464        1.35210113159721        2.64644516695131     
   2.19425979176426        1.29050742256850        6.56151299223599     
   1.56404489022427       0.850571653877200        2.76557350026468     
   5.48102768443936        1.25341373361593        6.56028336962735     
   7.60297624727836        1.10771377490803       0.147269468557111     
   3.77933717183075       0.954801562211163        4.49138472336838     
   3.66477356268403        1.23363326051280        1.02843808844845     
   7.61377407016178        1.50662070682194        4.83781666335774     
   2.05100924593095        5.40767969043296        2.73331927834161     
   5.90370565706838        5.40754016443522        6.73429638879595     
   5.32797223742996        5.01522478164542        2.80791684858877     
   1.55660984391812        4.84914913152086        6.75985134643369     
   3.71822648988865        4.92911497138982       0.384280292424414     
   7.47823228451265        5.16306516519651        4.57803207793740     
   7.57884080255272        5.25483081876656        1.28000628954541     
   3.62375469759787        5.34546450355630        5.08173114346845     
   1.76923376629354        3.08641088017085        1.13578144596456     
   5.49165756056241        3.20378097283707        4.75722130332122     
   1.72743016396578        7.07940641707096       0.447039807214914     
   5.87829851763823        7.22241443071683        4.51158130663064     
   5.59407166536639        7.09681134955964       0.945837163465318     
   1.64864637157934        7.08296735512179        4.90235249587249     
   1.83869878078765        3.14259494012544        4.60664277318154     
   5.89690095603397        3.21563675671563       0.927076145643369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.189848318965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.167665058249831      -0.212550158055336       8.478126273093158E-002
  0.519757728075403       0.949670726404334      -0.385942518710406     
  0.408910692750870       3.502133764605692E-002 -0.921457025528760     
  0.604462638578200      -0.768180694207363       6.461653876094574E-002
 -0.505439783827758      -0.428882447411865      -0.959919182190485     
 -0.179809760244434       -1.85682483467424      -0.644607731005632     
  0.225906305282126      -0.161502064716517       0.374035635355716     
 -2.308264804147698E-002   1.29098832886398      -0.637438326798141     
 -0.312281239236225       -1.09212058812254        1.12372120016867     
  8.075305006392333E-002  1.126362335965602E-002 -0.841876015444708     
  0.333261721908779      -0.648689804359042       0.916734660888326     
 -0.403528305377324       0.380809253046975       0.154271556519917     
 -3.490973760377352E-002 -0.515227425474762       0.565184465297773     
   1.45886471336838       0.510458976812865       0.169727746546315     
  0.820610554471648       0.216652528564039      -0.347609679570244     
  0.193543666576374      -0.161417036570932       0.261652336618203     
 -4.555177565913143E-002 -0.424023274332213       0.171060636163150     
 -0.912857286726488      -0.165343866710796        1.16543631490521     
 -6.210931985112410E-002  0.267817175333544       -1.59996910226876     
 -0.377909744603680      -0.436616287810805       7.130745246320030E-002
 -0.244791436785623        1.26100353560217        1.89762183563494     
 -0.419100923402816       0.402639848055643      -7.639021658065591E-002
   1.03710235855234      -7.151887876794430E-002  4.363297955344413E-004
 -8.166865173899675E-002 -0.176248346195291       0.479235291577282     
  6.299434544283748E-002 -0.171569086898216       0.885028622780973     
  0.252298076990168      -0.298947130910117      -0.429033806959092     
 -0.143433034413101       0.443664429557999      -0.243390931140344     
 -0.799187524546288      -0.365278324041543      -0.942593711418845     
  8.906344742191410E-002  0.506825128809397       0.777954845334169     
  0.497665297883769      -0.279319319270305      -0.293101943430912     
 -0.469249004398895       0.183582314729925      -0.295064803839622     
  0.331526398985795      -0.172705585196957      -0.318962876909809     
 -0.705841546912307       0.213963349921890      -0.448537364744621     
 -0.352307634766944       0.422356140018317       0.345263556141281     
  0.252209186117757      -3.978945642603795E-002  0.365949101396273     
 -0.504261270657486      -0.179109919656922       0.665578846090728     
 -0.344732654495086        1.60184741535169       3.154527298591739E-002
 -0.229345123550252       0.435055836821391       0.294554691279246     
  0.445692515410299      -0.382590293855972      -0.451924875057510     
 -0.294397708731617      -0.128236506690721       -1.02790192844666     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.91450623166496       -16.4012856949107       -12.4361230266095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.70979287019028        1.99961721387030      -0.883437850256790     
**************************************************
     Configuration num.    309
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.988270226891506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72521460139329       0.139259262360182       4.207789934437044E-002
  3.878750108899862E-012   7.96163464231805       0.126340837857954     
 -1.660384023973275E-012  7.141944492871354E-012   7.84314023977388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56005973040965        3.27478437884942        2.84270753280215     
   3.65125051723309        3.07337427075318        6.64947747848613     
   7.62038830992251        7.17775450024631        2.90580075802466     
   3.64988177141121        7.28734385523222        6.74266073652683     
   3.82378804899041        7.21601727432426        2.95658774397009     
   7.54705709414934        7.37980395100057        6.66843125969555     
   3.67659094498954        3.21133401617595        2.66847131295712     
   7.53723519182091        3.08990314141027        6.75844608843172     
   5.66918461091375        1.25994482418193       0.673584178852074     
   1.80773596595348        1.13403823270861        4.66351002747685     
   1.74457891350642        1.10340195134787       0.694085815503356     
   5.70549833645341        1.21830389118090        4.59983104275713     
   5.64327883365882        5.18002925730837       0.788184878161698     
   1.65574506253643        5.09689823848949        4.77212791197890     
   1.71624639536239        5.11553956420856       0.805321658069577     
   5.56126500128710        5.20645534228718        4.75366174428825     
   5.93468013661273        1.36242697071036        2.64991355088632     
   2.19383905847330        1.28068765867653        6.53112040890932     
   1.57320620947143       0.833950922309491        2.78728966248547     
   5.48474002292750        1.23148127811535        6.59683122083960     
   7.61493939274071        1.08144475639864       0.147708461385070     
   3.79096730171950       0.932977646434324        4.47050846053718     
   3.66799824418385        1.23602141605142        1.02985676562188     
   7.61113829588099        1.51950521796362        4.80296134220450     
   2.10121778242903        5.41693987446552        2.73504696989192     
   5.90602599524771        5.41935017579084        6.71179971374664     
   5.34395597615324        5.03330896362173        2.84760971013502     
   1.53895361591770        4.85084249026635        6.71707487349510     
   3.68640427028372        4.89004342293050       0.411964493325623     
   7.46917427780464        5.18223544527309        4.55894709809354     
   7.56599796153148        5.25786383350415        1.31777177901411     
   3.62162210168348        5.31699652866407        5.09745893372597     
   1.75694626308165        3.10622628745700        1.12709375590047     
   5.50909273737326        3.24178403395027        4.71162683317717     
   1.71449177282308        7.08271204198098       0.477784587007107     
   5.90672467139763        7.23082167476193        4.51093407881232     
   5.64047982418249        7.07576749565998       0.947361474245010     
   1.62800049593657        7.07732961194124        4.85781344621654     
   1.83271416578281        3.14964827875616        4.60827518688856     
   5.89170300098425        3.22086428149366       0.906959233072539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.937115144137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.385504398661957E-002 -0.145150588852677       6.222611867954024E-002
  0.495475794664936        1.01785014607813      -0.346356493434847     
  0.249602724499250       4.367069121199631E-003 -0.885096236311612     
  0.494045372520362      -0.888505542470967       0.141307406662234     
 -0.323350110372016      -0.476692022887539       -1.04389401913092     
 -0.159776416215299       -1.92066282982203      -0.852145545150667     
  0.177791700309199      -0.110107195165883       0.231316634435726     
  1.630043016711836E-002   1.26450183660669      -0.634137933981172     
 -0.262511948712140      -0.985914356795918        1.61459765449960     
 -0.175507436368995       9.629669999079661E-002 -0.989961862096276     
  0.697600245571919      -0.171339818899181        1.03179280781008     
 -0.408981427043641       0.786663591182027       0.216906885830816     
 -0.361016758246278      -0.392521396711764       0.677630401696646     
   1.40503121072413       0.419695024450515      -4.550918079082654E-002
  0.748032184125467      -0.215944791314593      -9.854723338250826E-002
  0.225831313109992       6.345528047633167E-002  0.496293271046326     
  1.790742928724626E-002 -0.470440380675443       0.184754830128193     
 -0.860736137296212      -0.237949199423821        1.78698403151751     
  1.003441155680196E-003  0.434315424778068       -2.17173352317935     
 -0.362417607787617      -0.301372218608333      -0.844517056720735     
 -0.529261601762468        1.45337964582943        1.82642640372471     
 -0.476667736983100       0.451504335085082       0.206926043426848     
  0.933785195162695      -0.120368501257958      -9.954979603064130E-002
  1.304609780647148E-002 -0.192634852591080       0.622669345293998     
 -0.234596834978968      -0.315753477848708       0.633732084393110     
  0.167455178385544      -0.366228792697899      -4.842000313151305E-002
 -0.355104161723983       0.384819570391863       -1.01840863447608     
 -0.837892136895182      -0.238331764595452      -0.267980779113399     
  0.500729609340441       0.735730759078517       0.644640395221800     
  0.748065325547511      -0.355107451867226      -0.334332257382747     
 -8.731879863856680E-002  0.126465784716837      -0.529109270936797     
  0.391440517775930      -1.908712009674469E-002 -0.233097045086145     
 -0.733121341880769      -0.138158918782855      -0.458907648249569     
 -0.380435153340001      -0.313519412083028       0.631059418140383     
  0.462794009292309      -3.863168584589975E-002  0.122683570778342     
 -0.652456309223000      -0.271154488421135       0.703270239347713     
 -0.537236196110007        1.86302032117899       1.037704602073181E-002
 -0.178665863878073       0.372052484129710       0.541805224378404     
  0.467142436950162      -0.347693857537045      -0.483943836659167     
 -0.240391389689734      -0.444611985007366       -1.00002917458553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.01321496332967       -14.5453165934897       -8.87518802571105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.01832818256523        2.12733002026064        3.17161926086614     
**************************************************
     Configuration num.    310
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.988270226891506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72537547068965       0.127720335762464       3.795744068884437E-002
  3.883475265557751E-012   7.96869597189021       0.129540925130883     
 -1.658972101762930E-012  7.146710239289262E-012   7.84118629758830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53993374319615        3.26121313189027        2.84622344337721     
   3.64814556700192        3.07097175263746        6.64484797092422     
   7.64641724411190        7.17708274760922        2.89964346445563     
   3.67054204982408        7.30100695667447        6.72785600629400     
   3.80511057261734        7.21847292514427        2.95255480056198     
   7.55126783461882        7.36287208647455        6.67597414640585     
   3.66684443096685        3.21754608389287        2.68678522674589     
   7.54258839142603        3.07498520591697        6.75427023066429     
   5.66855181538916        1.24223956030243       0.676527057568802     
   1.81224513274404        1.13306223529231        4.65974472671596     
   1.74337322263122        1.08442843948455       0.692722353709313     
   5.71263311465783        1.19830416101540        4.60328849814224     
   5.64995271840780        5.16205061670689       0.785688963014519     
   1.65544060863723        5.10737557605453        4.76453298761566     
   1.70998922576371        5.13906041551180       0.790568066022318     
   5.56089903189759        5.20626576786670        4.75177361987241     
   5.90511103371441        1.36357197816486        2.65529152915407     
   2.17880469616809        1.27044378718597        6.53008508588906     
   1.57904204664800       0.819509057303264        2.77740256834472     
   5.48452468308536        1.20319522002615        6.62436813173566     
   7.61695859610244        1.07240755973501       0.173997447350691     
   3.79360234143520       0.916986615234241        4.45236731220590     
   3.68282111896080        1.23573476358058        1.02826527844399     
   7.61235553588084        1.52814220092958        4.77904578729386     
   2.14662773093799        5.42038605845245        2.74515839677408     
   5.91270813566958        5.42747840684943        6.69157947003748     
   5.35518990529794        5.05674841198996        2.87239480692904     
   1.50967540742673        4.84844400955241        6.67534968218208     
   3.66105475199882        4.86413722907832       0.447919907485191     
   7.47003128311083        5.19714160638854        4.53825697304513     
   7.55104342634629        5.25932575338240        1.35322321876973     
   3.62306824566145        5.29168012234878        5.11001492650664     
   1.73656311627304        3.12218068103158        1.11060571199447     
   5.52293746201450        3.27479334120919        4.67545856642796     
   1.70749577206467        7.08420043196563       0.509490398334706     
   5.92320709158352        7.23101176523308        4.52358007183548     
   5.68112177286437        7.07972044458588       0.950955801148407     
   1.60705249245158        7.07648207501033        4.82407930101846     
   1.83232290767531        3.15106790014015        4.60304346354842     
   5.88255258072388        3.21938978503066       0.873149602905484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.850977349237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.153226294334833E-002 -7.737020250607675E-002 -1.370671146206104E-002
  0.420591205937131        1.01322630127029      -0.263962247627904     
 -2.445200564806579E-002 -2.619354354216508E-002 -0.802385895798047     
  0.387377870947529      -0.929147127216966       0.196795638159985     
 -0.125790581597822      -0.474953390658927       -1.10799507049634     
 -0.136208911856581       -1.70631007892505      -0.797465205079147     
  0.103085246550704      -7.548020158052608E-002  7.236942263915451E-002
  7.087549386784305E-002   1.20332281990158      -0.604045683043302     
 -0.200213908075049      -0.871153572876526        1.99421736744490     
 -0.384009946277422       8.902295689107512E-002  -1.12385885162657     
  0.986149183066880       0.268033944411469        1.17975507514462     
 -0.499394852546603       0.985455071151040       0.148915834196003     
 -0.567806782274363       0.109216327089276       0.764367581097443     
   1.38337794595040       0.278793372272077      -0.327363567270853     
  0.618000966656704      -0.695613391486710       0.204106159264063     
  0.343266761613616       0.278226601680315       0.569221912691830     
  0.104036642724029      -0.444732513605481       0.151910509286427     
 -0.730977146437302      -0.225414233713204        1.75963274283064     
  9.979769442485310E-002  0.574208148841027       -2.12101811606103     
 -0.334210235707994      -0.187269081028996       -1.45175179024702     
 -0.639378375466839        1.25777506701664        1.52175400258679     
 -0.507039330689252       0.517125391416468       0.469777267000225     
  0.600431911645644      -0.136231151500842      -0.178273024962484     
  0.107367754233800      -0.236010678818446       0.723587928504006     
 -0.532652078509953      -0.441876656398661       0.329165282233637     
  8.077292397574537E-002 -0.417375335308182       0.353596577168040     
 -0.524845881549422       0.327939405840861       -1.59728853168967     
 -0.761021020108877      -6.687367403842444E-002  0.463800777672900     
  0.740521565124370       0.822576230241658       0.372978246109141     
  0.817304917372268      -0.432026936580997      -0.335395923892517     
  0.282889593243820       4.331683771066492E-002 -0.741904518411449     
  0.339200124122160       0.113944041760325      -0.145085236250692     
 -0.671819872829631      -0.411286396732966      -0.440725704907020     
 -0.385325854621559      -0.957283962129396       0.855692375292205     
  0.571014679106240       5.526993984026710E-002 -8.253820436848368E-002
 -0.661594810575770      -0.234842563939759       0.675164555244149     
 -0.652793412298836        1.65423529447259      -5.241439583397440E-002
 -7.201717510139868E-002  0.427379333074973       0.738436121881501     
  0.479736902859414      -0.328197476038423      -0.485820105242610     
 -0.195983491065233      -0.642699185909302      -0.874077679150860     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.69590526641269       -13.3287578168713       -7.99202491962715     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.05991579430740       0.120116472806425        4.42488441592157     
**************************************************
     Configuration num.    311
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.988270226891506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89104448853861      -9.294921468505654E-002 -0.105782839358866     
  3.744031622523384E-012   7.76894870942007       0.222433210975376     
 -1.611080267008096E-012  7.015246912519651E-012   7.81408820896337     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.151940747332641E-002   3.00849610566050        2.84831126344916     
   3.71339620868734        3.02356341797158        6.52034734822845     
   7.58045179902741        6.78864293786557        2.91898998637306     
   3.65359979932761        6.93475081042611        6.69370455586994     
   3.83063741077951        6.89935353263799        2.75831024830822     
   7.72116183899174        6.81400347947911        6.76941996414546     
   3.86892312721992        2.80660606970983        2.45452662215971     
   7.74675893325730        2.94629149476604        6.53271647582791     
   5.77020975911965        1.02870060628076       0.469788715669305     
   1.85054748775530       0.961356122835623        4.56178989178985     
   1.80500761420059        1.06057590422354       0.733341936674766     
   5.76389015126314        1.02569411512172        4.41629586283374     
   5.80881496994721        4.94025964247867       0.755982843218078     
   1.82477454807803        4.96589594210347        4.73695943660047     
   1.92024469060835        4.95708067640024       0.941408508633605     
   5.73956796258230        4.92588281218038        4.74071844160135     
   6.11816508069463        1.00438525602391        2.40946690090278     
   2.17581427217468        1.24934605301485        6.41300635222389     
   1.67713323480722       0.847854465657791        2.67977386710175     
   5.41034743125778        1.14830690736641        6.32787204938542     
   7.75812162742119       0.798582817917949       0.308970639261625     
   3.80270938466739       0.967159380132090        4.25391341576987     
   3.85362684540765        1.03311639929492       0.623578073244885     
   7.72862569557045        1.09568611427052        4.77260838815733     
   1.72304684033418        5.20663468925165        2.88272560311417     
   5.88290397934670        4.55828128266649        6.66084565824966     
   5.52634743291931        5.22227764648416        2.71835299638427     
   1.79714986030342        4.72324872532873        6.79128414630424     
   3.85437558156479        4.61901710488839       0.642434964440629     
   7.72697530360537        4.73427967526391        4.64942631318171     
   7.82552075631030        5.07289717348436       0.841698927856055     
   3.78427919629670        5.14385957097072        4.77908907460395     
   1.87146464773900        2.99117713393267       0.860285013415216     
   5.76805828793408        3.01982263746060        4.26777467011977     
   2.10984782965132        6.90871339944029       0.710375244998524     
   5.92444086045480        6.83903193944148        4.96156407115305     
   5.64747294773979        6.93142862533097       0.492741823897611     
   1.57960626259171        6.86929034717871        4.86149220780905     
   1.96129893072466        2.99138642705063        4.47742267959897     
   5.97495239148721        3.03178861974052        1.15052928353223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.813818094888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.817310873281058       0.114770887291991      -0.237283835718875     
  0.343535335738163       0.300655005356832      -0.107575399401183     
  0.497072858531334      -0.183898721926876      -0.459536240066975     
  0.826098234788535       2.005003799552360E-002 -0.230587326207204     
 -0.344929407206325      -3.601144495048691E-002 -0.205537168204258     
  0.229373128784381      -0.536891741315795      -0.676440232696344     
  0.438424045124664       0.580051553032829       0.687026249697244     
  0.332159464118618      -0.109447418315485       1.456767364863615E-002
   1.10926854568908        1.01077122239462        1.06764050726149     
 -0.415044140663756        1.87495256163094       0.339309402419323     
  0.560115977909172      -0.467047175220735      -0.956795661715242     
  0.392108111368944       0.710306444303709       0.716865691853251     
 -6.664288376523710E-002 -0.423023444205902       0.441728811463341     
  0.141224947572254      -0.633150635076733        1.43003277260685     
 -0.795193476441404      -0.203098620574849      -0.969114864180838     
 -0.117410963523887       -1.02175972470536       -1.12148792670256     
 -0.409446022060678       -1.02617119259381        1.08126693827181     
 -0.832567869188880      -0.745417460302973        1.77114883816556     
 -0.518312262574767       0.135800867132325       -1.73784710580481     
  0.271374147105604       0.691688826826597       0.467431125309988     
  0.293744412826702       0.749605978592343       7.728931908717221E-002
  0.102125045143964      -0.476139664931849      -0.572973213931233     
 -0.989458259024979       0.661195491881599       0.802275972461792     
  0.486047303644435       5.469178516330491E-002 -1.164357359917967E-003
  0.514221618994286       5.625337416761622E-002  -1.41189768086672     
  3.621717209489147E-002  0.121045321052966      -0.199171526129062     
  0.609788265975720       0.321687803651483       0.233905343042256     
 -0.199615584357466       0.401544953997155       -1.17067675192788     
  0.224759276539797       0.622154890339878       0.339924439263742     
  0.148296652638056      -9.473762288411967E-002 -0.115241353937744     
 -0.532729362892665       0.195208911075714       0.289303482582544     
 -0.253269260354499       6.915343627997397E-002  0.242287575822790     
 -0.704767001398945       0.185297821568639       0.673592768043542     
 -0.467825980149928      -0.766300368060095       0.248777306544205     
 -0.346744583437652      -0.741853893372532       0.115419966089611     
  5.188378500128123E-003  0.582539699999417      -0.248711037394341     
 -0.110873952836387       -1.64596696428314      -7.455217146129516E-002
 -8.419063187526008E-003 -0.449645705794436       0.914366654486000     
  0.258417698441113       0.288387649977649      -0.184797075370583     
  0.109925489807340      -0.185632717760919       -1.27424657101060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2344511448094        13.3249229148559        6.78904163427312     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.58566104722614       -11.8959248670649        8.53812164097637     
**************************************************
     Configuration num.    312
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.988270226891506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89116903753533      -9.485464982495638E-002 -9.922847781329563E-002
  3.698110107595127E-012   7.76511775980733       0.218495068072448     
 -1.567355264994413E-012  7.051031297329987E-012   7.81981293712097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.031522608912736E-002   2.99594384629119        2.85332822899564     
   3.70278224697695        3.02578574641445        6.53056037047650     
   7.59441690052203        6.78333000361511        2.94315966473424     
   3.64168909290078        6.94808664037766        6.70595713632520     
   3.83126168880506        6.88480234122473        2.77086282531336     
   7.71174837355169        6.81593418064115        6.76950847046710     
   3.88186325799845        2.80546672154197        2.44213388555307     
   7.75029791335387        2.93832576825121        6.55115865588882     
   5.77342421545976        1.01990675391042       0.477619251661860     
   1.84857844975196       0.964533304304981        4.56489853332021     
   1.81992951539242        1.05524931383228       0.722782473035676     
   5.75872126271153        1.03187372785531        4.41889443991584     
   5.79448505625517        4.92502391011759       0.753011942235938     
   1.82328768635543        4.96435445845145        4.74019145691075     
   1.92403334533784        4.95178795806939       0.932852431955218     
   5.73880132822354        4.90174373758341        4.75023405087285     
   6.13601649201646       0.990997406661331        2.39898189300886     
   2.17531206841038        1.20206150494524        6.45676596089730     
   1.66427506190680       0.886719422085562        2.67103078380921     
   5.41830355584495        1.18210874017227        6.34836264049101     
   7.76888863993913       0.794511795676979       0.329460515850195     
   3.80232626727155        1.01482788158304        4.27618903251698     
   3.82783569916070        1.07848293754434       0.569333108577338     
   7.74076004064459        1.07113534205152        4.76752401540323     
   1.71630973358434        5.17492418664857        2.87935443399570     
   5.87642576225587        4.58211664535070        6.62545250789860     
   5.50566247890100        5.20098831724639        2.77439811803858     
   1.84019324497022        4.72524898654896        6.79086657656095     
   3.86005122592832        4.59513503653683       0.626711779164581     
   7.71935965750459        4.77869092517062        4.68646856169973     
   7.83069662782601        5.07727107790285       0.811126690946368     
   3.76141941621556        5.13750307533138        4.78101144988705     
   1.88678405838586        2.99548380006412       0.875819966601169     
   5.79509187320935        2.99308170683019        4.33004966486772     
   2.08767580897711        6.86233071250844       0.689587013911576     
   5.90659368581254        6.83280065378024        4.91244689800118     
   5.61358259480148        6.89564258966219       0.486485337284384     
   1.61196366226490        6.82107356439931        4.87381065754749     
   1.93806332323503        2.99610479442381        4.46854616049718     
   6.00278505729670        3.03467171597258        1.17522888787610     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.847469505028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.716821589459152       0.153755055230656      -0.277446423568447     
  0.296361991142485       0.104070622400906      -0.233126661328715     
  0.446040034763618      -0.213904351333589      -0.534962236352394     
  0.928707028162797      -0.109644111513827      -0.384618457370408     
 -0.346304962736164       3.813997754278946E-002 -0.127971124971673     
  0.188750655448675      -0.527981010696222      -0.666846536964368     
  0.347915105860778       0.573488482412217       0.764112122804160     
  0.291702546616844      -5.320280517838772E-002 -1.056233730303054E-002
  0.830395052225799       0.654129416222754       0.945689300196510     
 -0.359737252713460        1.35811063959140       0.493743455146748     
  0.407388320561245      -0.467199501021656      -0.896957117908397     
  0.517393535325449       0.473235458761710       0.843565191957008     
  0.209384182266153      -0.396987223405134       0.452263497275747     
  8.190690697665629E-002  -1.21550171572036        1.35939863127928     
 -0.897034427307629      -0.420781031969644      -0.875836144873794     
 -0.323770231228871      -0.590004086140541       -1.38764615840501     
 -0.562397972623743      -0.990806552879879        1.37627503956791     
 -0.962902083791914      -0.421443868428194       0.988962686439986     
 -0.380572465745273      -0.110327696110103       -1.30836173659096     
  0.378632601626930       0.458205472411997       0.201238301643273     
  6.835675493570859E-002  0.679221778844397      -2.629281648880467E-002
  9.751970409137523E-002 -0.571286711052739      -0.648914492371825     
 -0.350682926891098       0.447729179271179        1.05672613724826     
  0.312844000570026       3.056515873551347E-002  8.096476991272480E-002
  0.450669114940040       0.121842747992087       -1.39744770767984     
  6.225463677355349E-002 -3.177906174470548E-003   1.00848914132094     
  0.705539067962311       0.185971700380108      -0.733649343017149     
 -0.365509229653238       0.244542387893115       -1.18003439030486     
  0.173943336702263       0.668191646815602       0.511923675896794     
  0.220994625478639      -0.277712620067090      -0.189001747750701     
 -0.568738950959149       0.116984031572878       0.356627817768443     
  0.132004354634745       6.728247270410437E-002  0.249934851208517     
 -0.839758645330156      -0.179590592440804       0.543939517941430     
 -0.385180427219991      -0.421676746899795       4.245335597765626E-002
 -0.192870562771408       0.184470679925285       0.320060409636291     
 -0.109544693696348       0.579683841245209      -0.131762599934958     
 -7.146584281559283E-002 -0.903369833505883      -3.527296122583254E-002
  1.067869617297505E-002   1.07497612386131       0.737257812983497     
  0.287902483088615      -6.575298841173260E-003  7.201343497545423E-002
 -1.112861928244710E-002 -0.329345083989275       -1.35908009251855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.84080947444169        12.1710317493246        4.75051067154158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.02680007231638       -16.4989820050833        8.53111800517181     
**************************************************
     Configuration num.    313
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.998937057407228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81044060425474       0.110571455437555      -6.179838191374117E-002
  3.810960069590534E-012   7.84347926271549      -0.205459921490868     
 -2.682023520542055E-012  6.377463689743001E-012   8.01531622474519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.156586455783498        2.67093988411572        2.92979867034813     
   4.07368213628816        2.73374325607098        6.88798888680266     
  0.141827992797600        6.68659509530122        2.86515324424134     
   3.84376442415504        6.53802235754782        6.54317732378308     
   4.15728970295672        6.80832791443576        2.61508138104080     
  0.188197320157337        6.72077370329854        6.83352578538754     
   4.22283056171283        2.59395342344426        2.69394033945002     
  8.917615972704682E-002   2.78046615432204        6.75665578783309     
   6.03382239336980       0.767476947493422       0.796685617927517     
   2.04677518610471       0.808013875960107        4.94192052133066     
   2.06879555113856       0.685531231263934       0.879442997707293     
   6.02300892280915       0.859527164425162        4.79884281535340     
   6.06158837785682        4.81101381038043       0.780814068995749     
   2.06550262663387        4.73201620075507        4.65354110987738     
   2.13692790739779        4.72287072462028       0.714544351879451     
   5.99585669780865        4.87127308363220        4.69697428120549     
   5.80762369382160       0.765331723795184        2.80279772167213     
   1.80853607513454       0.913836475943621        6.89512573935706     
   2.10749322154563       0.752233265991207        2.82173791543507     
   6.27988115338516       0.775473098609148        6.82920495651762     
  0.139627770671490       0.224705711244433        1.08047895243994     
   3.97572196673357       0.645420794967036        5.14917885194064     
   4.07457877541059       0.852782023982587       0.789813954175696     
  7.033033441967589E-002  0.868716705556415        4.67539648376245     
   1.95789896972651        5.00370745097451        2.69132083411268     
   6.03128951456894        4.72264260060040        6.77629975729961     
   6.20631767988254        4.85158932865864        2.72967517383489     
   2.28355848378922        4.46021215027860        6.76671221862686     
   4.08766121370838        4.50953155147129       0.915056165258345     
  8.126208976417347E-002   4.71962255673763        4.91955035674645     
  0.174989452195261        4.88640151409177       0.610390941731426     
   3.95091910353874        4.93282979823085        4.53074716823567     
   2.12423760902139        2.81462033648500        1.07655700052110     
   6.11179244669142        2.77377502776220        4.70483059558449     
   2.20550529937040        6.71709462244930       0.373803208369137     
   5.97336872301472        6.74864393454004        4.55133083276526     
   5.41059942833281        6.61096305181500       0.629706424508820     
   1.81136308994899        6.78251332754649        4.80124254125887     
   2.29699886120543        2.74001499042094        4.67549506770457     
   6.40378187108228        2.76787861956347       0.891984368214290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.410330776311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.398670194578207       0.247501486124108      -0.497657330960616     
 -4.091678960158468E-002 -0.145774162229343      -0.115644667219747     
  8.693166849281531E-002 -0.258645340918281      -1.061629150162549E-002
  0.935982565590787       0.327586560217822       0.331365603474232     
  -1.01474212930287      -0.628941400607219       0.486403484002926     
 -0.371105810726733      -0.660776294224173      -0.653486089523197     
 -0.899340492389774       0.941480452730456       0.202682964061996     
  4.782293785055621E-002  0.289278462252101       0.301139030400873     
 -0.123240218488527      -0.448842662764583      -0.146741211897747     
  0.274256734946972        1.01426928011603      -0.996297528319234     
  0.374838778694627        2.31640096139546      -0.258452096874449     
  -1.65329200807803       -1.16766651769472        1.41750574638877     
 -0.713536322655514      -0.831275336817065      -0.864006397141038     
 -0.223029229893938      -0.338256698427561       0.411171709004052     
 -0.506243435115626       1.651974813587293E-002  0.922566248647157     
 -0.733480546270352       -1.44274623861533       0.385209403294438     
  0.261722246902541       9.368243159225273E-002  0.114514205441746     
  7.811041100100617E-002  0.315170890538305       8.152420392476069E-002
  0.462831672166435      -0.317805058637562       0.992934826968808     
 -0.119400581356074       0.443066983690361      -4.350846560749029E-002
 -0.555008812448199       0.801964638975579      -0.151581257914984     
  0.673927195790428       0.357849872169296      -0.138894733488478     
 -0.418639213134924       0.919396669666166      -0.458025889073351     
   1.49989724312346       0.195881157078676      -0.293538659481175     
 -0.302184031924850       0.288296716713651       0.302085966621139     
 -0.728815153593703      -0.117692155010828      -0.505773461578467     
  8.869363897311476E-002 -0.163315742760887       2.376488380479444E-002
 -9.330396402020640E-003 -1.075312442597045E-003 -0.693713418900808     
  0.336496486722377      -0.346795398509984      -0.172259673610898     
   1.10265566598644      -0.336912258260365      -2.072063198386288E-002
  0.297104707551861       0.133395273670120       7.180429959471635E-002
   1.32528283542830      -0.130414668497871       0.150316868327283     
 -0.604519395511586      -0.858489158420086      -0.244417466557081     
 -0.846259166935311        1.40587587730865       0.109321493050154     
  0.573287649597082       -2.16936266176148       0.158232743417282     
  9.904673833722642E-002  0.571919816621929       0.310815172672358     
   1.30832332501428        1.30139206639536      -0.535935929142841     
 -3.274874311713375E-002  -1.90923668241709       0.361798724100395     
 -0.186753255723763       0.725806725754608      -8.550220455213299E-002
 -0.135152724352228      -0.435823658999885      -0.249916358372735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8271236120713       -19.3747679124718       -54.8899967844786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3884397507649        16.5652875546650        1.74730661372867     
**************************************************
     Configuration num.    314
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.998937057407228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81476503030436       0.115943591675998      -6.467070283418443E-002
  3.815517084875935E-012   7.83791203535823      -0.209478489188693     
 -2.679878302395324E-012  6.376151896607533E-012   8.01799804999465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.171971995280008        2.66630020640017        2.91883494755152     
   4.08401631513853        2.72867229731336        6.87864890861490     
  0.128363048866289        6.66285971810758        2.85424235722817     
   3.83254714219310        6.52674457872975        6.53157544667839     
   4.15458854384417        6.80334379531762        2.60807513480305     
  0.192839379269229        6.72060467390869        6.83019333319214     
   4.22772919884131        2.60166333007892        2.69423358799836     
  9.470288390079278E-002   2.79661171944975        6.77494268134992     
   6.04535726476382       0.773569670782569       0.806639024351189     
   2.03765763034265       0.800440294646078        4.94469401270781     
   2.07429427787888       0.688066334362464       0.872042668143917     
   6.02591662344161       0.863894714028007        4.81354804930000     
   6.05949803597858        4.82818337436372       0.782677737466045     
   2.09079489467155        4.72402105262353        4.66043598532911     
   2.15609966108587        4.72639893076131       0.714479143839864     
   6.00551424954809        4.87947577803758        4.68122640775118     
   5.83806466832616       0.731151507190108        2.81576227342616     
   1.83268280400966       0.936662645837034        6.90228130084427     
   2.11861381553609       0.758362865450904        2.82980425588477     
   6.24213315260736       0.749239734968677        6.83019745811857     
  0.117439703607718       0.194960202738985        1.08531680661217     
   3.93326175582076       0.613025758309556        5.13378917282631     
   4.12335370843508       0.832347034398990       0.785958175058158     
  7.703296712502798E-002  0.852810631391530        4.67122154590130     
   1.97104975428629        4.98328375302424        2.70823322782754     
   6.01439029192941        4.76869993789936        6.74460355069018     
   6.22987679156574        4.88312757370143        2.70415329714944     
   2.31508350179423        4.46259847130038        6.80174643427234     
   4.11964532693777        4.52297361555438       0.909620611343543     
  7.806971739334106E-002   4.71487498615583        4.87905402981433     
  0.137774910658517        4.90391286868134       0.538510145103438     
   3.96896655009207        4.96103662937835        4.54857737940687     
   2.11440417763864        2.75712300637292        1.09339348805264     
   6.09713687871662        2.83253325894937        4.69685056894897     
   2.20223311526157        6.67706678221035       0.389013518388153     
   5.94162020945546        6.73095190688625        4.55979291911253     
   5.40913693148393        6.57599401678701       0.609649737229100     
   1.81266133424020        6.74142698582803        4.76600088406872     
   2.29147792168857        2.71473059548377        4.71125783258563     
   6.44604856371750        2.77229924707941       0.934596098879440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.236354853187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.459770072984326       0.238098707142251      -0.295884965444369     
 -4.880296258503281E-002 -0.150182331800952      -0.126414192944891     
  0.234045997578076      -0.201219496783006       8.359524622352353E-002
   1.09359904700173       0.413461750650730       0.445486727632821     
  -1.03220259661431      -0.539695252826536       0.490028137440780     
 -0.419572961181018      -0.673059205888489      -0.740945461221533     
 -0.818919405695883       0.737139641565167       0.188069571212081     
  1.319228267355657E-002  0.353119007969950       0.240021700375470     
  0.142483724091880      -0.488261031665716      -0.225355640391590     
  0.110502347836029       0.594911452490911       -1.01386881908327     
  0.398719142410240        1.68119138389000      -6.951486531283850E-002
  -1.53582838354208      -0.882536486422272        1.06892646048558     
 -0.498246833990391       -1.44577824497193       -1.14629708926334     
 -0.663942559771949      -0.377933985726416       0.318545515401051     
 -0.639276732761794      -0.458030367361339        1.27427469861027     
 -0.799556841707603       -1.74729669268818       0.516889999250091     
  0.104160709274550       0.252296027689572      -2.261330221165241E-002
 -5.572595362262461E-002  0.124606933895882      -2.244193950208666E-002
  0.456542290341102      -0.387069153890935       0.896268801965327     
  3.918435455884850E-003  0.619252083874832       0.140024998296621     
  6.969552156492757E-002  0.919415264747735      -0.249881821638390     
   1.30132461437972       0.404521376698322      -0.123502752027103     
  -1.27248561283588        1.01377495950869      -0.368946659247311     
  0.976788800774515       0.300371929176925      -0.124746901525825     
 -0.330924542505998       0.116994343105542       4.910778072886492E-002
 -0.669617377695166      -0.317051172583846      -0.400428170844679     
  6.538083904096570E-002 -0.175281021007170       0.209034959565061     
 -0.109242533726046      -0.123471507614963       -1.17215116201075     
 -0.364528083197853      -0.738357683168352      -1.213303499330794E-002
   1.40996284516775      -0.352828712986688       0.138673848684816     
   1.08345158475246       8.672264080714956E-003  0.271537112336601     
   1.16535243534413      -0.368224371504134       3.222273295549614E-002
 -0.488043724976151      -0.102424417034861      -0.343937939221693     
 -0.761260167153810       0.235079777806149       0.141547097931302     
  0.539953492094657       -1.34634569381766       0.196318966392409     
  0.233297862981997        1.46126640222784       0.264514437182960     
   1.12314516377412        2.15117824623767      -0.449607552264187     
 -3.112988695768493E-002  -1.28567982090702       0.527333613294044     
 -8.981275843882341E-002   1.03188231265894      -8.829570370395996E-002
 -0.358127904700340      -0.495817099575824      -0.494603106932034     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.1480160394230       -22.0393151459205       -52.7439041512313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.5606326309552        16.3656030541710        3.20672298160671     
**************************************************
     Configuration num.    315
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.998937057407228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81956838251444       0.120807495290667      -6.717504081416605E-002
  3.816633358616570E-012   7.83377558832563      -0.212000888922756     
 -2.685151791376963E-012  6.376368035725664E-012   8.01945826247546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188411087647347        2.66431356985607        2.90610594661463     
   4.09406754579652        2.72322334052660        6.86822550034928     
  0.114272487345215        6.64044919953600        2.84478439754680     
   3.82440840005818        6.51802673375096        6.52120868388129     
   4.15030463231467        6.79726987706319        2.60473242012748     
  0.197754918099210        6.72035593222718        6.82349708828028     
   4.23122712407319        2.61172091856886        2.69498859028838     
  0.100735413221355        2.81514979804520        6.79302732920633     
   6.05755232720224       0.777805877102277       0.816939337998503     
   2.02821048530794       0.794761674713801        4.94432606924077     
   2.07965456864107       0.695403165197746       0.864976706958074     
   6.02726537981319       0.866197211424632        4.83110849748010     
   6.05596896463503        4.84302694692224       0.782104676046972     
   2.11341351866515        4.71591102736893        4.66875373941135     
   2.17446855054620        4.73068946108005       0.717899978888481     
   6.01347057774808        4.88232198150778        4.66807489335977     
   5.87185295126307       0.698704343101814        2.83002438251689     
   1.85586178351328       0.960711372263215        6.91106608730218     
   2.13762429343510       0.758669483302815        2.85013103634219     
   6.20226995807853       0.731399703876669        6.83534540776509     
  9.944742043812896E-002  0.180748931918399        1.08572318138136     
   3.91006504226922       0.583634989260126        5.11848379349839     
   4.15055689518336       0.827430498110878       0.776457753021427     
  9.843803976748715E-002  0.841229183573735        4.66856260694787     
   1.98522603054845        4.96499765876157        2.72401208456831     
   5.98890531233754        4.81397425728435        6.70599350235454     
   6.25411821008203        4.91379886358086        2.68046178156391     
   2.34548717117471        4.46856749606113        6.82051006602161     
   4.14260044257403        4.52700881078116       0.910479765871406     
  9.488183010951695E-002   4.70489310508939        4.83851259371776     
  0.114863439154046        4.91849342228838       0.471152659717041     
   4.00451083024199        4.98910768816244        4.56904882249087     
   2.09956108793851        2.69653307627506        1.10661583489052     
   6.07353092649968        2.89788280044162        4.68899971553676     
   2.20904727172853        6.61655699017554       0.407644180145817     
   5.91531474958281        6.73145850265040        4.57139878946179     
   5.42611879401836        6.57258192918462       0.581969090877018     
   1.82058560170759        6.68187151571779        4.74387661554386     
   2.28426367289734        2.70700200632366        4.74376671363035     
   6.48577851488584        2.76783548245203       0.975430815059493     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.055171075015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.522134288011760       0.208201070145685      -4.329948943253880E-002
 -6.649593813095564E-002 -0.170610382369871      -0.145923745685845     
  0.411644572889198      -6.684817744270255E-002  0.167443142254937     
   1.23479274688040       0.540182141465940       0.551077088766580     
 -0.981438197921994      -0.421755381939104       0.452910666515042     
 -0.474216235778956      -0.607030800264896      -0.803966540579913     
 -0.738140120926943       0.518581195789548       0.189583548314827     
  1.371480730254146E-002  0.370106560849220       0.178632399448403     
  0.165785775514127      -0.459091278970989      -0.265361346827998     
  0.316054157398221       0.173911086476832      -0.996939952818680     
  0.405977571740333       0.686484485496169       0.182798947020823     
  -1.20374192654384      -0.565349632911350       0.657790048123739     
 -9.950368026234034E-002  -1.77492127820060       -1.35153541401238     
 -0.678181054671570      -0.462603059539820       0.176493967176884     
 -0.673486256330976       -1.06491467747729        1.41586813961335     
 -0.552749322949158       -1.50111618894470       0.580161238124089     
 -5.330141130406617E-002  0.368123266789631      -0.201345102752364     
 -0.160139393888769      -3.989652877912514E-002 -0.139779838260360     
  0.450288133391501      -0.445521348238375       0.666754068751984     
  0.167066461151148       0.755856696746280       0.287133369298875     
  0.620116450623663       0.918530703517426      -0.300427764134515     
   1.56916662473045       0.470133307017524      -0.111939207401342     
  -1.69512524455907        1.05306758694143      -0.251013699711051     
  0.137119842224389       0.359546290132461       5.311098715194851E-002
 -0.303705590416658      -8.758236584606294E-002 -0.194371089500108     
 -0.564419516417514      -0.487648443584910      -0.239784817891282     
 -1.533348429396453E-002 -0.217851641320057       0.384280394574779     
 -0.205436536219469      -0.251526591563756       -1.36048377614566     
 -0.793861558650435      -0.942736893752223       0.126228142180395     
   1.24828111807087      -0.372788595741263       0.284112687281501     
   1.36112781326214      -0.164551167009422       0.438714011118999     
  0.635025656341294      -0.626195839693080      -0.144053303804837     
 -0.422605003325770       0.522069940964298      -0.394654984252769     
 -0.651223424025488      -0.874069094362343       0.150886610865676     
  0.438215407854189       0.148778305026516       0.207346588702228     
  0.438712159229947        1.73650730360595       0.225023680916328     
  0.860033820287494        2.42685928309048      -0.287013288460226     
 -2.948845006022944E-002 -0.190326195961336       0.691983418424339     
 -3.494183086036670E-002  0.921261302399257      -8.168973709737121E-002
 -0.602778926323534      -0.372974046373005      -0.752074461515845     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5585952032829       -23.9598588754430       -50.4766725186914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9456222638270        15.5291708465796        4.69316191024463     
**************************************************
     Configuration num.    316
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.998937057407228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82444791977437       0.126100339844645      -6.965644120489617E-002
  3.817061343922193E-012   7.82968783279368      -0.212684109483159     
 -2.686130242154896E-012  6.371516038175998E-012   8.01913242024898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.207310783978353        2.66474072805155        2.89270792556103     
   4.10362232281307        2.71748504905688        6.85620022741996     
  0.100561651559805        6.61773583799305        2.83627528470909     
   3.82148922211729        6.51139201811561        6.51150401570878     
   4.14337793152613        6.79077509211546        2.60516180812123     
  0.202074176187965        6.71805381741836        6.81497616458719     
   4.23220245259971        2.62305267650137        2.69599009185357     
  0.107287998416176        2.83463207473698        6.80941550453839     
   6.06832489693894       0.781268697538556       0.825637014815410     
   2.01993726811394       0.791231153000650        4.93928993985381     
   2.08555783573485       0.704083764238921       0.857810684892249     
   6.02661698528738       0.867852237324250        4.84983432589326     
   6.05290927475550        4.85383802112398       0.779366222056196     
   2.13516578101882        4.70531860244887        4.67871641177569     
   2.19181362388993        4.73304832663170       0.726095832430402     
   6.01961451266107        4.88204952095486        4.65604649350336     
   5.90528277890774       0.671606088617060        2.84039459924895     
   1.87864686259963       0.986413337296379        6.91795261624067     
   2.16496738222145       0.749841875918668        2.87756441078980     
   6.16374643838122       0.725814532047695        6.84626617575689     
  9.261997257993926E-002  0.180966723404931        1.08015484298730     
   3.90669717879346       0.559378893613200        5.09730679470609     
   4.15370470572001       0.836970384170169       0.760632542528849     
  0.121804143787973       0.833561900436583        4.66212794434640     
   1.99743082415848        4.94490103006762        2.73393014731385     
   5.95643893753485        4.85062784938895        6.66083184070366     
   6.27761550227427        4.94373849081462        2.66417958151965     
   2.37083055389063        4.47347266941671        6.82325343869831     
   4.15245276540327        4.51774545997736       0.918276880813013     
  0.132325713040727        4.68835804562214        4.80020812932379     
  0.113686069245651        4.92975219530493       0.413247032975017     
   4.05298270012989        5.01068704121943        4.58429050781805     
   2.07536340589430        2.64211722798661        1.11104361823768     
   6.04033629032563        2.95503021995954        4.68409171162331     
   2.22357040653878        6.56138683085991       0.429058019873312     
   5.89505760077097        6.75588889160754        4.58371759223293     
   5.45577715020998        6.59951743937202       0.543320521566417     
   1.83041991361934        6.61836438532339        4.73414066589487     
   2.27567918581554        2.71163697566152        4.77355682019049     
   6.51633464040497        2.75738885482256        1.00630525861586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.908975595648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.538223284491051       0.189871498667139       0.172899443727486     
 -8.383344727766862E-002 -0.195080319493335      -0.129498129900447     
  0.592759871763854       0.108745363151373       0.192376154349480     
   1.34803501506468       0.679326605141636       0.654074562458744     
 -0.845353493357818      -0.308867601341594       0.363346361110569     
 -0.543397839310387      -0.498763011327382      -0.813282733734684     
 -0.655811696436890       0.316199813141792       0.167188080017234     
  4.117744840915923E-002  0.364822883278778       0.151809515398266     
 -8.506719957021144E-002 -0.436730240788604      -0.238273319468864     
  0.847139683162161      -5.318635696840986E-002 -0.885405487023680     
  0.419141331879411      -0.179388912938238       0.436445691140056     
 -0.834667943575848      -0.250085096471536       0.235987517280278     
  0.281256497193985       -1.63264764362558       -1.52070596273175     
 -0.423659968208743      -0.637529553821997       2.698825711320409E-002
 -0.773793825645103       -1.81089108499840        1.26343433929847     
 -6.363860251155443E-002 -0.703194000697088       0.548484338806009     
 -0.192869348061949       0.451918492832902      -0.307157381091825     
 -0.248365700529703      -0.176298722722219      -0.232710455472655     
  0.424999230798726      -0.451662450266299       0.315361812349589     
  0.325497001201637       0.863901739457989       0.247709771469629     
  0.998023680992003       0.842262468005310      -0.294600774271532     
   1.47376569055017       0.569423286174141      -8.093274554069996E-002
  -1.68169069152747        1.08765341629966      -0.116493157050816     
 -0.699238308312476       0.352958716027102       0.217287683189071     
 -0.246509041540667      -0.247623104899648      -0.375176448451865     
 -0.397166849850620      -0.600643177638471       6.180997995594961E-002
 -0.159528344603757      -0.323457743261117       0.441354635282774     
 -0.260115102153272      -0.308690871634423       -1.23509993454226     
 -0.800931423863122      -0.907782316948127       0.216640142329201     
  0.668040573941135      -0.435166811448214       0.423959710854996     
   1.16729109081729      -0.363880512479472       0.616778822432627     
 -0.137279235149588      -0.809452364515529      -0.357130137009200     
 -0.380696820433038        1.13146070766512      -0.371677558707472     
 -0.524202565846335       -1.73694020885600       0.137051099773018     
  0.371757800684464        1.54881673837871       0.141285624343834     
  0.716913203536317        1.23161693745621       0.192763006589487     
  0.657696867247938        1.92988741509263      -3.646691408174570E-002
 -2.339371447734013E-002   1.01812418492544       0.803120451335204     
 -1.027202687914648E-002  0.491700187250516      -9.522019882484317E-002
 -0.801302976965279      -0.108268539205923      -0.939125943181976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.0016485808331       -21.2404190799875       -47.8466690443434     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0346966351927        14.7731135755203        6.24374511620511     
**************************************************
     Configuration num.    317
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.998937057407228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82807354898761       0.132137872572004      -7.289669752376916E-002
  3.816723599963996E-012   7.82459976570567      -0.212789120529463     
 -2.683244665467880E-012  6.368649686927007E-012   8.01766847668351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.228994300473897        2.66626838034079        2.88039702160462     
   4.11296549471375        2.71206077627858        6.84304624465699     
  8.804553556822556E-002   6.59333387983903        2.82986840357988     
   3.82262188853956        6.50633224499021        6.50252117002556     
   4.13267680911994        6.78279243254895        2.60600347903923     
  0.205510764078939        6.71220378165000        6.80334899343294     
   4.23040089272742        2.63374280018651        2.69756574199439     
  0.112600334330970        2.85407318034932        6.82301567064388     
   6.07848539937853       0.783868324508149       0.832211151637294     
   2.01155275401366       0.789419500607084        4.93036315624140     
   2.09184699926072       0.712486732958799       0.851708712553449     
   6.02172397046052       0.869863203699393        4.86718398834482     
   6.05055682028324        4.86098977038907       0.771906012621234     
   2.15597695428608        4.69268039915090        4.68776203063029     
   2.20732547015034        4.73199428251721       0.736893122318317     
   6.02529083887836        4.87977460478969        4.64480443126576     
   5.93590760205826       0.654191476105704        2.84628667746948     
   1.89864056528356        1.00973291388498        6.92142789229273     
   2.19937528301341       0.732134797016842        2.90744343039670     
   6.13012900513051       0.733478396368887        6.85573188462184     
  0.107612690916173       0.193762954631345        1.07000172660728     
   3.92331008130348       0.543139329495898        5.07386487239342     
   4.12888248501962       0.867193436819342       0.743752074854849     
  0.134869882978804       0.830787540864223        4.65915373373151     
   2.00692825153659        4.91762386108581        2.73776656177670     
   5.92099342360344        4.87925652180695        6.61427694277877     
   6.30052515792676        4.96908956864221        2.65191657373011     
   2.39372271678650        4.47676749534275        6.80738473624875     
   4.14938361658344        4.49653973777343       0.930494036614577     
  0.176989589048606        4.66350498121761        4.76715430743707     
  0.128581612109280        4.93566259862544       0.372142821843198     
   4.10032212254546        5.02138089932913        4.59265068128835     
   2.04301705095913        2.60397157515089        1.11004175093309     
   6.00054840112578        2.98903013829837        4.67945764810772     
   2.24438682199787        6.52635683677055       0.449155242428908     
   5.88604493040913        6.79423180051444        4.59854561205314     
   5.49289875229946        6.65342689912840       0.503639037258961     
   1.84057004363105        6.57031527578762        4.73720692630539     
   2.26360224915029        2.72337147333876        4.79811875179661     
   6.53120089474467        2.74360330458811        1.01961225135671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.838003260094     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445547168973084       0.182336117254268       0.334365251572726     
 -0.103842195083601      -0.223448143870214      -0.117482541234757     
  0.781204655372037       0.326157594325659       0.190962001664429     
   1.42241855646766       0.818026196382535       0.686785146393201     
 -0.650585383112096      -0.204101447899288       0.315911630746880     
 -0.606919912458367      -0.378917238184801      -0.797599609570876     
 -0.573678715229117       0.150777839791603       0.166348570358513     
  9.471906862318466E-002  0.310606316669967       0.104191570068554     
 -0.493894908107181      -0.414162919547946      -0.233627109583669     
   1.51962691233504      -0.160687698891928      -0.648160297638546     
  0.386669817637037      -0.728572792148648       0.598302871279325     
 -0.512931067954541       0.139991844110229      -0.165537318943330     
  0.460629629564137       -1.16853006905792       -1.64544801395263     
 -0.177812096915525      -0.749813293977456      -4.159046834222600E-002
 -0.948438545991293       -2.37428963565708       0.853251869559814     
  0.415659921155245       0.133594222659434       0.426725309481685     
 -0.304974960002962       0.505133799225192      -0.389338405985656     
 -0.303561857967461      -0.255472640888811      -0.256711449854029     
  0.341887915755031      -0.403400517802517      -0.122908247488577     
  0.454209488625853       0.954700844971232       0.190889616028808     
  0.978583377630701       0.745915629039967      -0.233844260646797     
   1.02098358504830       0.714368396181222      -4.875999530458791E-002
  -1.12142433570991        1.05282168599217       1.291410628785479E-002
  -1.22020349904402       0.323019477719466       0.337247751309523     
 -0.213175464036346      -0.313521821368223      -0.476270064486051     
 -0.185450270028793      -0.661808983036718       0.519567861490834     
 -0.350958176475881      -0.487686437957528       0.417472217019998     
 -0.308329484348840      -0.267549778952164      -0.833279398071073     
 -0.453751082033026      -0.674416244698936       0.213387913797501     
  6.419256717974270E-002 -0.515753914129610       0.538992317723545     
  0.775618419791519      -0.520301077163718       0.783261525403748     
 -0.934226552644983      -0.836872016543038      -0.581011097797851     
 -0.340692086678350        1.62840905728636      -0.314561693493410     
 -0.360734921718779       -2.22592276789313       0.120907832144866     
  0.357431890629690        2.41672809921166       7.515995005369298E-002
  0.946551810434361       0.239364128772759       0.130206886647146     
  0.528067981551966       0.812220309013460       0.232012752191713     
 -2.496783189635927E-002   1.81535814725214       0.816632561087424     
  6.987376341977078E-002  3.993061580397469E-002 -0.179200974012796     
 -0.872150207963098       0.251373590336701      -0.978560303514854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.5076390022849       -15.3670695151043       -46.1622133548731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6032549915712        14.8894482210290        7.11775117580622     
**************************************************
     Configuration num.    318
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.990916710641259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83320743411650       0.140044494382996      -7.327411702279413E-002
  3.808815771266941E-012   7.81607855907682      -0.209892749304470     
 -2.685808982625238E-012  6.362588962378954E-012   8.01232380151852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.260535326906454        2.66868584011121        2.86478825982330     
   4.12516217866863        2.70335677439531        6.82660685400598     
  7.374067714246571E-002   6.56062152176518        2.82305488833372     
   3.83211049563635        6.50112201314889        6.49653690252357     
   4.11446441998044        6.77071077362015        2.61223578216961     
  0.208935990968392        6.69945538477504        6.78406923627109     
   4.22471533991150        2.64652706064166        2.70442061756529     
  0.119977222501512        2.88336857506763        6.83789454254571     
   6.09325273647650       0.785232479416472       0.842095429726477     
   2.00478524313814       0.787945930421273        4.91302850593701     
   2.10309452853242       0.719403517623815       0.849780215912878     
   6.01301609855518       0.872847102701084        4.89078880056436     
   6.05056723672226        4.86782091372591       0.759512219842496     
   2.18359693124070        4.67230602402115        4.70325364831163     
   2.22498933054740        4.71861392415177       0.759016608928883     
   6.03568577503495        4.87595518116797        4.63454170726205     
   5.97032221183652       0.646074639264529        2.84981591143326     
   1.92175582724810        1.03512720634846        6.91563762962775     
   2.24989470595253       0.688657721679960        2.94557553925037     
   6.09367614216032       0.767937654061376        6.87399401930134     
  0.156981003244771       0.228852806824021        1.05305379823457     
   3.97118109776102       0.534018165623744        5.04081103477214     
   4.07004961514776       0.930519984198916       0.720278199037903     
  0.129739551726593       0.835228950031287        4.66031534296994     
   2.01503804092179        4.87133433992427        2.73567308785111     
   5.86445743113628        4.90022940582907        6.56597947854671     
   6.33036251580462        4.99302031894422        2.64304090708944     
   2.41671715410260        4.47903948312765        6.76469940247855     
   4.13548366122471        4.45232755178218       0.957784150279021     
  0.236458389277569        4.61361871651131        4.73833683970581     
  0.170694085260023        4.93064037326261       0.340649311737794     
   4.14467781754773        5.01191987358550        4.59103136476637     
   1.99036043685274        2.59038669325859        1.10373921401306     
   5.93980597484527        2.98541050350663        4.67690353205021     
   2.28450916408462        6.53055309460011       0.478371946070771     
   5.90028004321958        6.84575178583181        4.62577603034756     
   5.55770536517555        6.74109545170613       0.460709972482889     
   1.85159678478892        6.54855221006276        4.76453364001524     
   2.25242633774948        2.74090356248895        4.82777806042100     
   6.53037502782235        2.73280163035469        1.01842160067932     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.939301874096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144259642286066       0.143289776225553       0.408310894915309     
 -0.122451755619951      -0.240900835508412      -8.471055437845076E-002
   1.07637166339030       0.699234323254955       0.133152896376040     
   1.37688186882639       0.966587682240331       0.679825619244228     
 -0.360437573503982      -0.104432452074473       0.269958591473951     
 -0.615242763455946      -0.172159305788717      -0.628572319197370     
 -0.441164411376064      -5.287410184973870E-002  0.175574166325713     
  0.169726373951440       0.105604274164345       5.666094029114215E-002
 -0.674867083761582       0.138882862907347      -0.202347242926734     
   2.02235586753964      -9.729257101643157E-002 -0.121161065505500     
  0.162325459797064      -0.756279773597881       0.523189796283126     
 -0.182821610565192       0.992061830309196      -0.528416470444011     
  0.488466453675404      -0.645501412778761       -1.67643755850173     
 -1.064920716480389E-002 -0.442290723903633      -0.226757288402913     
  -1.28949705499299       -1.97967340160824       3.730076807842914E-002
  0.811066075397773       0.434867559253491       0.302927104371513     
 -0.438308972770393       0.462888381124431      -0.351337740819096     
 -0.353394747579468      -0.349847997614912      -0.145366645424487     
  0.174933492353268      -0.216249055801148      -0.775000424479755     
  0.560390842688217        1.03374584375431      -0.132329752510341     
  0.259351107282570       0.558114965269664      -8.899928842206681E-002
  0.146417675255612       0.857104802784318       2.202144127308336E-002
  0.138465868998786       0.863038612908792       0.212246506472680     
  -1.12626407332121       0.293146115315258       0.392121711000159     
 -0.192835046661490      -0.233571961711280      -0.350426904357770     
  0.170350902276812      -0.685931482969219        1.17698694794808     
 -0.624817286372979      -0.735433086994427       0.333428450502403     
 -0.335521124209949      -0.106174027868264      -6.845101163305672E-002
  0.329742913863895      -0.285654305818150       9.693487766397745E-002
 -0.833275720437884      -0.494171496385041       0.643496982233782     
  0.122483515485925      -0.537917603596613       0.915984742543646     
  -1.46941960713384      -0.615267442054386      -0.834437594808353     
 -0.216623805909886        1.82386114648938      -0.222334594439709     
 -8.684183010274311E-002  -1.88388677082447       0.103424859663708     
  0.407452207029533        1.89442212612472       4.034272809171241E-002
   1.12289605589063       -1.55350752411963       4.515991610250602E-003
  0.308609949215307       -1.01410506629848       0.477503028452155     
  1.144594222871118E-002   1.93976017467375       0.646402657731954     
  0.169888232222864      -0.672750046500914      -0.376396580623553     
 -0.799553743639361       0.676030234481472      -0.828741693173466     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1329347694344       -11.4926627325619       -45.4793781580087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.92367768364751        15.4101845884356        6.42424363672992     
**************************************************
     Configuration num.    319
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.990916710641259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84947976968113      -9.239832740527142E-002 -7.751628257994825E-002
  4.091742720615562E-012   7.88885742520758       0.139747274868794     
 -1.739349432319808E-012  5.583815554193019E-012   7.83911027323977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.430276871094344        2.83187291095662        2.73941843001864     
   4.61039845254524        2.92548483411340        6.55189191972167     
  0.590554980656089        6.90879771889997        3.00024580979742     
   4.48364272131305        6.99806670652825        6.86580319718015     
   4.50460304478790        6.83843651352021        3.06717476327238     
  0.544167483030878        6.83997684573495        6.97971276190656     
   4.42467089934656        2.99327494494774        2.63962213946674     
  0.625867342389177        2.90074439879858        6.70592762696331     
   6.50179923095120       0.900217236672751       0.723160917835916     
   2.61738501149096        1.06074538775743        4.74256719968282     
   2.50358159752652       0.907711668404523       0.849037711318906     
   6.62759244344275       0.847446334246464        4.64427799762237     
   6.39054553369382        4.79099061702749       0.828947273438337     
   2.49555433592770        4.89149376626745        4.80902067895755     
   2.51285502220378        4.94525578193677       0.805248981493298     
   6.56246478129576        4.77982717457719        4.74945333576915     
   6.66021741232741       0.767489030355570        2.72754191982165     
   2.55495508029435        1.24396088239257        6.73666651031011     
   2.76424006446021       0.628467488895538        2.83366681813321     
   6.55826181265252       0.927312520753245        6.58303432127945     
  0.534674632888595       0.580734441774742       0.860008106809694     
   4.64041065022498       0.774689543892609        4.77072857807187     
   4.52396616549055        1.49388360175727       0.785353082058158     
  0.725243555941635        1.36982005765580        4.73147646527028     
   2.79727008579464        5.12413225506632        2.81516972080209     
   6.78245048655114        4.72665688922570        6.77763650538232     
   6.17332017551131        4.78076590417440        2.78173081513073     
   2.03326905284091        4.88001644341985        6.77406483465199     
   4.31363434887149        4.59197367612944       0.403988580680628     
  0.586042252426448        4.62258238675015        4.76862958425156     
  0.505942838640010        5.08358250419700        1.38489270861372     
   4.55555559062016        5.15779828264746        5.09270582623780     
   2.30228690999380        2.95924441247147        1.08031899081269     
   6.34822767303817        2.83511703623839        4.77365207406319     
   2.80220005718583        6.98055482792072       0.799506134230172     
   6.65518605923651        6.77329930162824        4.84518133087399     
   6.11219759662479        6.74963408402422       0.708238145503478     
   2.26628238337534        7.11717506640661        5.19483172299443     
   2.84242004299259        3.02234326972562        4.61309224085737     
   6.75736162245972        2.89572984558521       0.846258505129909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.863510604308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.751062909146686       0.905182076018519       0.274405365676232     
 -6.863810033946942E-002 -0.398094423174213      -4.623885166739527E-002
  0.383551063726623      -0.306647028152191       5.167855389968727E-002
 -0.167657823385675      -0.187588603128947       -1.00523684607562     
  0.621679717706407      -2.680607497424084E-003 -0.213615847761772     
 -0.373354018344093       5.748196295036196E-002 -0.329967993304750     
 -0.122913030437301      -0.105524426206941       0.329087152436410     
 -0.288600118092526      -0.113179761934766       0.384340060665951     
  -1.50231625236568       7.931751850199015E-002  0.257243024404816     
  0.588365187934368      -0.126240451495203       0.369760474467340     
   1.09437359240052        2.89256008139569      -4.634991418401195E-002
  -1.01245648069257       0.629318989477634        1.01399273405627     
  0.167672561104414       0.757482584191123       9.223073169243425E-002
   1.04529124379185       0.918247429713138       9.129332385038269E-002
  -1.27841369301959       2.352014109822744E-002   1.74272074635234     
  -1.43290493065096       0.772590226093780       0.413325103422336     
 -0.545009083705243       0.137402140023024      -0.895557556169071     
  6.935239757385775E-002  0.189115972734213       3.656315667242415E-002
 -0.789213322910610       0.674277357525018      -0.561404259822652     
  0.108986217030602      -0.101812244079033        1.11505747814061     
   1.15467144953900      -0.110930063885363       0.124453527117904     
 -0.472608999292468      -0.181902593591114      -0.192371949662152     
  0.127697746968258       -1.37095550607493      -0.211759453005452     
 -0.863756538830410      -9.447234878241152E-002 -0.326414234349090     
  3.303601758104822E-002 -5.833981918343279E-002  0.346036356507793     
 -8.447492146034047E-003  7.889659995308390E-002 -0.813110974790570     
 -6.902900247528301E-002  0.203005482786319       0.633122868417675     
  0.641168067782978      -0.148993243629252      -4.012493585224228E-002
   2.07976199889879       0.441216068266028       0.293012427400590     
  0.377516210236624       0.151346609512749       -1.16380577550752     
  0.111835115614558       0.405516889193069      -0.549058427500288     
 -0.609762989256467      -0.102838475154573      -0.145841171585919     
 -0.621706144671871      -1.979187527002663E-002  0.102545311466203     
 -0.170307720050732      -0.131440043139499      -0.622917242064785     
 -8.303704946827677E-003  -2.67998407240902      -0.316574391404253     
  0.645615561858430      -5.813980557938430E-002 -0.147109830769744     
  0.271306514737913       0.628609721393323       0.719244626944698     
  4.412899023055276E-002  -2.31508956362214      -0.349882161876473     
  0.227000504603440      -0.174616770896589      -0.129460264750350     
 -0.145643526881481       -1.15479119207140      -0.286925590745133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9550693859962       -18.4067924267078       -20.8434871160150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.53595444856727       -6.39768009663289        4.28152479549283     
**************************************************
     Configuration num.    320
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.990916710641259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84950431833093      -8.657430283285061E-002 -7.396200493168001E-002
  4.087936450379504E-012   7.88646512714318       0.137315788615313     
 -1.737607757781478E-012  5.587641386552399E-012   7.83606965403080     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.436902841549004        2.83843622734928        2.73367509480250     
   4.63362269749579        2.92982447429164        6.54968668718617     
  0.569625968561702        6.90345158679235        2.99153548074891     
   4.48322520401743        6.98058990770770        6.85728370639870     
   4.50289571372906        6.85049229838470        3.05964574304420     
  0.548413989609759        6.84895368624958        6.99306571608896     
   4.43698938921016        2.98867867783664        2.62804381876457     
  0.619339005824819        2.90219994781533        6.71666320556170     
   6.50706866680349       0.900687907293530       0.721222601043879     
   2.61450401581686        1.07705122859181        4.74910528696434     
   2.49727354262942       0.912717998316806       0.856087875529598     
   6.63462064989446       0.858760953354705        4.65153770417979     
   6.39198366089841        4.79914762662215       0.833219433060730     
   2.50086192903004        4.89009854481711        4.80878214343135     
   2.51315748086627        4.94946165446370       0.798593505367295     
   6.56426658979336        4.79021918344769        4.75619363100072     
   6.69047239604535       0.793604348876997        2.73481952007264     
   2.54817560915871        1.26571951326071        6.71797905581679     
   2.76771246825664       0.613859571292315        2.82550249180907     
   6.49725186772781       0.904035830969704        6.55366216597830     
  0.560223399734340       0.575318371286413       0.857623911716884     
   4.64278532669455       0.812601282486073        4.71671813944307     
   4.57556339787720        1.48719122632422       0.777300197116118     
  0.744676925330324        1.36528554955917        4.66605848346951     
   2.84020014414165        5.12703985961288        2.78955466526229     
   6.78873757292937        4.72273832049205        6.74596938297975     
   6.19203561947895        4.81039830016596        2.79963400008965     
   2.01627154604649        4.89908420380691        6.75351711823078     
   4.31864281640646        4.59332812677902       0.421403190878972     
  0.600619284376720        4.62735069379698        4.73769997939880     
  0.496416025176669        5.09323142922162        1.43159865755506     
   4.53638341241947        5.15678580725222        5.10366387086868     
   2.29462169561325        2.97864072496812        1.05141988147339     
   6.36913300239597        2.84216025782390        4.76912716211304     
   2.76820271687335        6.95886178686636       0.775628208951495     
   6.64269189989361        6.77200753099744        4.82932843942889     
   6.09819596886379        6.73243553189909       0.719188907653658     
   2.26352329543468        7.13018032795595        5.19153286099444     
   2.86069509834860        3.02362774702323        4.63249909565230     
   6.76619612785492        2.83599214465290       0.829397084616898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.839025768109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.694599961486843       0.983923786658122       0.214439402801288     
 -0.139095854893467      -0.395803257611652      -5.024614068634813E-003
  0.486905822839165      -0.194271841951953       0.234406957735624     
 -0.201340242959533      -5.558100083362951E-002  -1.01013511867376     
  0.718564968633329      -5.185012091125787E-002 -0.190259440128021     
 -0.379476850056585      -3.725577895213351E-002 -0.501912976793107     
 -0.101279078062427      -3.422200981176547E-002  0.410548767131051     
 -0.210464982973018      -7.888264267268442E-002  0.202479514095702     
  -1.20301581261024      -0.368631482770529       0.224585574612325     
  0.879435887517581      -0.383689636161706      -1.089771364906549E-003
   1.45422058814406        2.42010543767832      -0.288582627535631     
  -1.01592694705108       0.520215856552543       0.449751827258023     
  0.292702238106040       0.123920479549349       8.281595602047002E-002
   1.12981665433768       0.967693392937686      -0.119019167779882     
  -1.35820543965714       7.468794138757479E-003   1.73721578509693     
  -1.14082710323372       0.687291294228776       0.265608392177131     
 -0.610725819907512       4.971240573669888E-002  -1.20653162470034     
  9.606358515035512E-002  0.178245381863824       0.353094289090418     
 -0.829161457512845       0.837131598307153      -0.498466053810503     
  0.354943092699609      -8.667909230253054E-002   1.85609374757409     
  0.611034772514179      -1.347812119395132E-002  7.148029588770165E-002
 -0.437913268261883      -0.268252136747009      -4.609266535865080E-002
 -0.493890794098789       -1.32514675808164      -0.127051682213448     
  -1.24351678732045      -6.507786103513115E-002  0.105672313163175     
 -0.115145604010588      -0.209244590583339       0.590992846720960     
 -0.104182636295836       8.935187465987947E-002 -9.772777935024360E-002
 -0.217930942650916       1.207772272233926E-002  0.281705605416200     
  0.642335560734535      -0.240950315490701       0.230625012093742     
   2.02428652342113       0.376444478236546       9.436893687635435E-002
  3.987665709282490E-003  0.110173178820642       -1.15145210115963     
  0.239055400490084       0.171747392215154       -1.00064932024034     
 -0.362296541625959      -8.359736567275854E-002 -0.155508370489326     
 -0.526209420413299      -0.277648036564803       0.150869826327723     
 -0.151821548759185      -0.135561956377969      -0.573501421005817     
  3.759260982244147E-002  -2.02641132396720      -0.316057062951421     
  0.589441303568092       0.150499481041792      -7.894560812664146E-002
  0.334412282191327       0.769694689762426       0.669198468753561     
  7.146038517833876E-002  -2.31546148991741      -0.300835555102178     
  0.194585039726258       9.779699278527041E-004 -0.265039767225319     
 -2.696907437004107E-002  0.192827153901130      -0.287103239114740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5349153887153       -15.6512241035027       -20.0148020394588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.00665168062645       -4.93896979534227        5.30512316540061     
**************************************************
     Configuration num.    321
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.990916710641259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86240783082096      -1.177837400400316E-002 -0.217465015884362     
  3.892963999697149E-012   7.87072900273025       1.173080044278862E-002
 -1.400351831774464E-012  4.659906618225490E-012   7.78904094545866     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.450961889203113        3.30543139347919        2.59020486436555     
   4.71232383950686        3.27704787948637        6.21042577715253     
  0.622463448977189        7.31029715705656        2.65845642698829     
   4.49682731281935        7.26285645326822        6.40204722655058     
   4.48249234156347        7.16834282669942        2.57933279617106     
  0.627713425512009        7.20917699613914        6.53997088829417     
   4.59107333980773        3.20176765101392        2.38743059395110     
  0.740412640425705        3.42707427402310        6.50559292495880     
   6.50473369850562        1.32039341803543       0.376506515647657     
   2.57472433561646        1.39512628551555        4.47735202729845     
   2.57665954426682        1.37257410974390       0.609038953282634     
   6.60417865808816        1.25880675023451        4.40036019826150     
   6.50902749013771        5.27149189693467       0.436361935737963     
   2.63287924972007        5.24316766383467        4.50609027727204     
   2.58775719118897        5.28202323105538       0.723163409455187     
   6.50367010160252        5.20211917717882        4.36447847744974     
   6.83158380467768        1.27592116113591        2.40434429343036     
   3.01291069128404        1.58209954189601        6.41044220347169     
   1.98339680561870        1.35968842225609        2.59560954459044     
   6.20037565632023        1.35442098430134        6.25678621654865     
  0.571493674448545        1.56214293811976       0.227192230245885     
   4.58156753722784        1.39659624540814        3.91872981994965     
   4.59259582788762       0.973605684342623       0.806176280099907     
  0.708502487436977        1.44200691105957        4.99492102714604     
   2.85771574963548        5.21423351154692        2.63606488224904     
   6.69245527675000        5.10519624535794        6.34213502515978     
   6.38084068104659        5.39853529147109        2.37385472604041     
   2.51545981858098        5.36320937946952        6.44287654543049     
   4.59691056876819        5.50049306023396       0.401637074939755     
  0.674476324700063        5.14317035768884        4.40203196647167     
  0.644954415930135        5.01293790541605       0.874117748623223     
   4.53816924043930        5.12891091957776        4.52666041244863     
   2.70519894992908        3.33221043568032       0.620197981781667     
   6.46405968013338        3.20171205102173        4.44991041721768     
   2.31856259728999        7.38080522168698        1.03314030849833     
   6.43403783448814        7.23783882359723        4.38970708184765     
   6.75359104529574        7.18566041146765       0.503002862611967     
   2.76992764940921        7.18434214382399        4.55095288303283     
   2.57584108921206        3.26431137296431        4.45057849193457     
   6.31343315825650        3.27346874747923       0.544110571737807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.909121303190     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.336866907792057      -5.478468207728903E-002  0.113348431511846     
 -0.528522241554683       0.530938876189861       0.544118074585068     
 -0.866887464412576      -0.953456414714402       0.216542562042826     
  0.111695444619242      -4.839500102041727E-002  8.076182382629933E-002
  0.517617394528712       1.250010535485101E-002 -0.167999492814178     
  7.884502493824240E-002  8.782986285954961E-002  0.171607406285473     
 -2.674673267745227E-002  0.431346575096326       3.506913270518138E-002
  0.131096808608603       2.298657292593708E-002 -0.127542480091427     
  0.331301697516074      -0.788345077812928        1.39800369699344     
  0.948578119942220      -0.724115639237455       5.129348073290219E-002
 -0.221030622244488       0.520270892282151       3.071640116173893E-002
 -0.656099776272205       0.874427561869072       -1.35503443642462     
  0.339470907046341      -0.255595966961081        1.34968767550932     
 -0.651607798988850      -0.491591897342881       0.280501795343120     
  0.574067857944141       0.350595265933370      -0.932830957218475     
  0.545011092273076       0.768665834119698      -0.305659440780156     
  0.105816545392989       0.256578948642394      -0.190789266855758     
 -4.305088219612621E-002  -1.25859328080986       0.479654061531216     
  0.907280482387977       0.639121539416238      -0.285902764868955     
 -0.246366030176555      -0.631599599963600       0.914087896118004     
  0.491413730158071      -0.302863739733992       0.233462783379263     
 -0.463182686445370      -0.490997848509303       0.658959149923032     
 -0.790764913485054       0.573415899883283      -0.216024565578586     
 -0.947032766968259       -1.02604007562371       9.709549834564550E-002
 -0.223826611600338       2.746410356694681E-003  -1.43977037117902     
  0.168691475844955       0.340224797351544       -1.06011526539340     
 -6.703308554369949E-002 -0.609079734026042        1.09012069612296     
 -0.372030247137993       0.232177946222008        1.39227986064617     
 -0.992422731938847       0.210205551746097      -0.256541584065872     
 -0.947009131866326       0.519947268035118       3.621964958953440E-002
 -0.252699995283200       0.272132887847482      -0.326430711848051     
   1.29341110016162       0.132193063087708       0.412521529193387     
  0.474402903219897       9.921360099007688E-002 -3.871321766285099E-002
  0.423908508717457        1.03097102872278      -0.721047992425313     
  0.544627028641516       -2.01742884744510       -1.65486942860207     
  0.341645333562255       -1.32579746325557       0.465254531645570     
  0.426032071742449       0.857906459081472      -0.882670228415102     
 -0.715551703651993        1.28539453281123      -9.276319162354163E-002
  0.146333460881194       0.915727207581154      -4.955761064802900E-003
 -0.219750681366799       8.161789592057751E-002 -3.931462579726861E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8122198821762       -10.3371224652313      -0.351247700924049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.32187802261436       -10.2075835690866        7.62240749676536     
**************************************************
     Configuration num.    322
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.990916710641259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86438259414183      -8.621223781729455E-003 -0.212311388777415     
  3.895033937221918E-012   7.86904299503890      -5.110713749166017E-003
 -1.415429760676591E-012  4.658097492393222E-012   7.79016146805859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.456373723824632        3.30824889974443        2.57840637758962     
   4.70637565385075        3.26682498837626        6.19509650094485     
  0.623545680128682        7.29808050099664        2.66875105497974     
   4.49227821117859        7.25940499250465        6.39078330209477     
   4.49226223001313        7.18178991702047        2.55932976682380     
  0.631767927637271        7.21658789381961        6.52113075764601     
   4.59129707847138        3.22174133991950        2.36860623030805     
  0.752388262808225        3.41240810307531        6.51146753403906     
   6.48871531682594        1.31593230134046       0.368212145266970     
   2.56092270214314        1.41553949311623        4.48999246370117     
   2.57234769854117        1.36591388749923       0.620644981897635     
   6.61252641123608        1.25531214689142        4.40667611341247     
   6.50170459343752        5.26875303805222       0.426888272705442     
   2.63106276346932        5.24565246115135        4.50243598523199     
   2.59468735933083        5.28767438151100       0.696647322244790     
   6.51223091242182        5.21842729111686        4.36733136418053     
   6.86242776719917        1.27050138147487        2.38931573400870     
   3.02314090118873        1.58965412285179        6.44148419143064     
   1.99674796330685        1.38196029558529        2.59223258803251     
   6.19798031060242        1.36104074203367        6.27046777798294     
  0.559320345529927        1.58034799017152       0.248481458145441     
   4.58972415982408        1.42435765883806        3.89885545084963     
   4.55746810328156       0.958691648435643       0.751121809185744     
  0.689415013809354        1.44535361095339        5.03928227597884     
   2.83341474109830        5.18878141541840        2.61925570489208     
   6.68744119625917        5.08121535371454        6.33018850773610     
   6.36446594899613        5.36638439553002        2.38336440535350     
   2.52869838378085        5.34451539958320        6.43617198647738     
   4.56210168666243        5.51165595068701       0.398850184453450     
  0.650265712406571        5.16510278485113        4.37619617248459     
  0.625484596664753        5.02423246137547       0.879981767921788     
   4.51787284801525        5.10365520888932        4.53038933852949     
   2.72012496966508        3.32212452854814       0.626114977504475     
   6.52138328867289        3.23187686219459        4.41742151874896     
   2.31749678219756        7.40382494799707        1.03060217377167     
   6.44246703439849        7.23103018231771        4.40343454604045     
   6.76450841425029        7.19193523118651       0.436219548588855     
   2.77904472058416        7.19554283945353        4.53958063323508     
   2.54335884435964        3.25512746436248        4.44552996891488     
   6.31034853580239        3.25042383150842       0.537885400186600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.060007761593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.334420516175894      -7.486996626314474E-002  0.194510426207037     
 -0.431338061434120       0.557274245938247       0.420802176882082     
 -0.664281674260769      -0.820842383759208       8.216446225183374E-002
  9.561258519612766E-002  2.733971809689761E-002 -3.650649967374904E-002
  0.343645467584726       2.668560580506671E-003 -4.777925775233498E-002
  0.112673149669134       8.343590002773914E-002  0.173595580922972     
 -3.857498815682762E-002  0.406800071108132       0.180849991611251     
  8.017672169816589E-002  0.134940260506865      -0.203779413761002     
  0.598253828482590      -0.788573587965539        1.57818971090340     
   1.04040330997270       -1.27598123588735      -0.156658980839057     
 -0.317126939680611       0.914609738576381      -3.586689547762861E-002
 -0.947634137946527        1.25179417655980       -1.51243298572393     
  0.154516393737189      -0.191160036185026        1.38691940125936     
 -0.954460271391917      -0.451817674535303       2.117446865193454E-002
  1.975692249834627E-002  0.215046238984449      -0.599712115878064     
  0.173639067873906       0.468578833775532      -0.349821145963737     
 -0.116048392728433       9.275102226152360E-002 -1.282071013562749E-003
 -0.263853619102990       -1.30188694765179       0.141249351359676     
  0.786318847658114       0.399148014344563      -0.129885114057584     
 -0.279623266213491      -0.588618239425789       0.485874650978619     
  0.526895068875911      -0.334146064926443       0.208851425657765     
 -0.461132110738447      -0.544574160202849       0.823259405773283     
 -0.336137432121420       0.481101389093234       0.107664116639144     
 -0.541646961787757       -1.16387551726001       3.023101441240872E-002
 -0.215697873076494       0.198473785213253       -1.24347784916983     
  0.173633914682460       0.375095741726389      -0.629627081798343     
 -0.104031677499160      -0.365855462932027       0.550426284976903     
 -0.458800559432340       0.274904832963055        1.27419133374103     
 -0.240186192562053       9.815742482047073E-002 -0.230797824340104     
 -0.520490747702874       0.607774240123319       6.627718516098700E-002
 -2.149244392431087E-002  0.365324495866740      -0.476443042144672     
   1.66760299185650       0.172715154823242       0.382716250117706     
  0.422805903379237       0.278395480207071      -0.103719298337588     
  0.237168623936105       0.425005581412484      -0.569835968261588     
  0.404662814556895       -2.48410849116137       -1.53411836942257     
  0.321319475183658       -1.03745187737571       0.398788758080075     
  0.306698744816643       0.423829512618865      -0.621830194170512     
 -0.615102357129488        1.07215575031733      -7.747897744499380E-002
  5.986787180516336E-002   1.53859532747124       8.892561068467135E-002
 -0.344990464090880       0.555596014948087      -3.812380896874901E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3923138099859       -5.79849386335518       0.603070338800480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.84981128290914       -9.47391014405790        8.70460069609650     
**************************************************
     Configuration num.    323
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.024485587709780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87089548075412      -0.173165706499805       0.173794248524177     
  4.252630484527556E-012   7.85267349065017      -8.735476822275585E-002
 -1.474551210011321E-012  5.000898623692182E-012   7.73360092034875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.611073997439667        3.20702142533895        2.46867370024467     
   4.46697240270397        3.12341931166030        6.47498549124220     
  0.377799940826837        7.21290961249734        2.22134997264239     
   4.53563073172711        7.07360880566733        6.43960759400228     
   4.33976669862775        7.04785876517469        2.58109020367349     
  0.608366093342556        7.17666474924114        6.14677435476326     
   4.54696920825086        3.06913383759023        2.67602763394037     
  0.642484785553855        3.44761802989277        6.09166318187681     
   6.32754176281699        1.21728573431703       0.676486219027951     
   2.45445963957519        1.30932572146080        4.49357774477178     
   2.39420544439417        1.22914145764541       0.576915818391718     
   6.35625951571708        1.11836044558640        4.62720820413523     
   6.37168716250606        5.05676007351703       0.577678972146472     
   2.48931051811723        5.20570210178524        4.38387376668689     
   2.47117648354582        5.08965762993086       0.590109148512042     
   6.45313967307106        5.10911777049158        4.38216950726476     
   6.20404604205843        1.24671893479901        2.66467974191104     
   2.26768366584631        1.58825116897437        6.36775561253639     
   2.47976664184083       0.977922295344833        2.51925509449805     
   6.61493650005012        1.02724362469481        6.55749621268005     
  0.388301388494086        1.29189390748200       0.823329424008206     
   4.44060787688795        1.52658050556366        4.61308005242193     
   4.37070090800927        1.10930389887668       0.443585640160768     
  0.405989422072839       0.948017140652827        4.26219045129339     
   2.24125013428554        5.45413549060374        2.48042327990995     
   6.36125122291056        5.12784169668939        6.35658971284169     
   6.58348616916164        5.01125380208715        2.60924740112394     
   2.85711092964907        5.03069801883419        6.29426276625901     
   4.39976785868580        5.03876640693083       0.823382581816750     
  0.596940684840738        5.43360367197376        4.53355611285322     
  0.526340265610876        5.34133405221872       0.338307278461324     
   4.51304305108608        4.86857463786152        4.06345164855064     
   2.34455557829576        3.21986128529497       0.911992018673711     
   6.67168140093068        3.06490218517173        4.80426257309488     
   2.13338937872270        7.20124377246119       2.692800195497976E-002
   6.05722544092030        7.04242303726578        4.21311340361450     
   6.25159893475231        7.07059918361786       0.660063615527896     
   2.69084396627317        7.20628951903695        4.59131648821103     
   2.25241477595436        3.22118610678120        4.22881963235487     
   6.54864313376241        3.08363550197970       0.467111222463142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.811308712404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.24736771639053      -0.140794090618435       4.181506191342219E-002
  0.307823972816496       0.353688428806822      -0.103823038681604     
  0.105159515931881      -6.572029496971274E-002  0.253732109719892     
 -0.418498263414875      -0.338101280293058      -0.179490340080220     
 -5.289839775582328E-002  0.162899476003845      -0.650170027945635     
  -1.32411753350978       0.483102851451273      -0.191939746547764     
 -0.537064255392411      -0.363078102360921       -1.01194058149956     
 -0.707978083541797      -0.221449854068348        1.49795355181524     
  0.836766852563629       -1.27234276758203       0.591870365089732     
 -0.342776513501790       -1.67192904333033       -1.02160808600830     
 -0.513364174908521       0.377159600647665      -0.337858093848954     
  0.956812298032917       0.326582326906974      -0.624601088870517     
  0.780597961874246       7.479451768799621E-002  0.586072724773303     
   1.38303858074281       0.329436090627539      -0.260141858938231     
 -0.565395273991129        1.97079095814250       -1.27785337010503     
 -0.449003576434285      -0.343804091018958        3.56484711938639     
 -0.150510877076008       0.296562340284548      -0.275817450268927     
  5.034453038294630E-002  0.157548988898000       0.683804126251179     
  0.431185278116756       1.363890465176115E-003  6.093144262236392E-002
 -0.297753086713308      -0.416717881539054       -1.17483005008669     
  0.808266362150434       0.150772462027399      -1.167085203902804E-002
 -0.910278602554206      -6.840326298636687E-002  0.364975317531921     
 -0.409076541673593       0.496883779403209      -6.225523807208719E-002
  0.978050023117350       0.326604181939799       2.135715876049280E-002
 -0.100325106624727       0.156296034804107      -0.420199851221479     
 -0.558591425560716       0.533350179366389       0.512592454916531     
  0.646487508633005      -0.767220516805661       -3.75845685780111     
 -0.165098536336833      -0.489322518539549       0.866871371945119     
  0.400714920072821       1.964966187673984E-002 -0.130394125069835     
  -1.03517891740598      -0.229570573826833      -0.187096907203382     
 -0.474309091123535      -0.542410602968749      -0.337858756518813     
 -0.786307391160754       0.652733501865054       0.957059853124388     
  0.904441092132338      -0.826943058926547      -0.299058680199086     
 -0.141714070007925       0.576871416062830      -0.863479082266869     
   2.26200875412204      -0.421677162750265        1.80362547882471     
  0.162910735151777      -0.212941201420716       0.823567756211311     
 -6.265250543881604E-002 -0.562255049200569       0.268213303743473     
  0.533858602640640      -0.621467422044490       0.348880114692549     
  0.104824540099400       0.879012008184329      -0.305457403455603     
 -0.403619927794852        1.24517801235066       0.240836358570041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.90382471901805        12.8691103686935        35.7580662381148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.16565967824226        10.9514303911198       -9.06145352544076     
**************************************************
     Configuration num.    324
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.024485587709780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87907143283653      -0.178270093090126       0.171840672558991     
  4.246012588657130E-012   7.85162953308030      -8.550309041721552E-002
 -1.467246341612869E-012  5.003047068773523E-012   7.73519020845648     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.597601391721855        3.20522808724485        2.46658592985565     
   4.47191866775170        3.11549468340915        6.47947548454883     
  0.390928279505519        7.20150099966948        2.22599107333795     
   4.52851498479752        7.07515769147957        6.43929047459078     
   4.36315445640516        7.05514052095613        2.57216538782576     
  0.611168127420137        7.18059652332217        6.14639309900420     
   4.54641626345725        3.07919093388930        2.67391248672482     
  0.630224013860692        3.42267801165231        6.09763976159014     
   6.33475193662083        1.20304750081069       0.669039333041835     
   2.45809320331480        1.29784393497928        4.48298179183855     
   2.39082515529217        1.23304133427645       0.576910470135477     
   6.35939948611322        1.11225548269168        4.61973605752417     
   6.37102599417174        5.06132714084490       0.585959976789363     
   2.49428860590446        5.21335486845060        4.37551394575007     
   2.47632623473147        5.07635747669524       0.601533152145751     
   6.45587640411405        5.11463511186392        4.39085662906977     
   6.19304919198692        1.26458900185748        2.64973187307580     
   2.26413795691875        1.57632101856899        6.39104559575077     
   2.52589552132943       0.991863940337841        2.54137669767344     
   6.57757406946950       0.991144671524719        6.54191395639965     
  0.411562107900355        1.34267757735091       0.843101053236742     
   4.44058305162742        1.49938179702848        4.62542534561843     
   4.42842695346786        1.10962195182790       0.431831905609944     
  0.435047799458266       0.959838167297860        4.28940822880548     
   2.26134413287866        5.44049989449471        2.48609424060808     
   6.33964535823994        5.13501780009968        6.33708834795378     
   6.60897343940107        4.92516319038890        2.57766023674467     
   2.88249666715477        4.96560510216807        6.30941864340166     
   4.41906328036525        5.02630775958611       0.798882611620001     
  0.604850845920310        5.42461216871484        4.47030626945478     
  0.518034173251033        5.36604151554338       0.315894456400494     
   4.53913801469357        4.91011664795504        4.07275616365923     
   2.36510089060310        3.19004717292906       0.925498162636985     
   6.68936246251189        3.05485135344412        4.74702502227679     
   2.11164489515407        7.21585241974319      -9.814492492875812E-003
   6.10621309793194        7.03621922544286        4.26036760446064     
   6.22348410826278        7.04771687532101       0.685165812002649     
   2.68802381442388        7.16681159053750        4.64110957423137     
   2.23851027995902        3.20667234394661        4.22941884282785     
   6.60821271528992        3.08138875914042       0.492275936604349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.054098093085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.24325020392169      -2.518540300964264E-002  0.103598366858400     
  0.349304837883241       0.265174077493654      -8.286730267458543E-002
  6.769056285105399E-002 -9.258764507736314E-003  0.216436900475946     
 -0.433547595944184      -0.406729799217455      -0.156366107314974     
  3.072983522471306E-002  0.150639563387642      -0.422755607942556     
  -1.63079387915581       0.258697672127945      -0.621785820084136     
 -0.483487010025090      -0.279167299624730      -0.856767182769058     
 -0.622657337892795      -7.707469722440127E-002   1.31226911225957     
   1.37339013751184      -0.915175410176572       0.631246661438567     
 -0.318010242736383       -1.57024146093396      -0.309037720710506     
 -4.584326644246175E-002  0.190349907544070      -0.176620480195550     
   1.13350954662464       0.430668197486359      -0.711430654537861     
   1.01684487833783      -0.379482511922819       9.336248589783720E-002
   1.48060620651464      -0.219845213957312       0.414721459360946     
 -0.648085725644059        1.74062448116817       -1.57675171309239     
  4.800836979453623E-002 -0.565139545376784        2.25356307157599     
 -6.758462690374741E-002  6.353887015153002E-002 -4.664836444900936E-002
  0.107351978239676       0.237983561180285       8.817156846523781E-002
  0.341177126308203      -0.244451924667447      -0.265238365768352     
 -2.694228710065593E-002 -0.269923331498351      -0.971168992870156     
  0.625424367194464      -0.328229141886488      -6.466984546579860E-002
 -0.777746492135759      -1.237938508772378E-002  0.269740227232105     
  -1.57007633688282       0.482551847743141      -4.054596641506466E-002
  0.583909511824092       0.243090565960680      -0.164440877560689     
 -6.011344063333621E-002  0.318617145079654      -0.589574977940961     
 -0.391318455742949       0.397449876285376       0.847660308193749     
  0.477334777660013      -0.322316457180516       -2.36932543138913     
 -0.465870081090158      -0.205903777728137       0.504536170400678     
  2.744219699592453E-002 -1.932322412419098E-002  3.648541785058821E-002
  -1.24499279093544      -0.145620496495384       0.173999271004225     
 -0.221300523041735      -0.622058009405905      -0.238784411012874     
  -1.10713844713580       0.409614970082377       0.707145288097462     
  0.942358151135567      -0.175225543119234      -0.233924268999776     
 -0.197679160258583       0.590504731531513      -0.552419266985313     
   2.64382210372940      -0.541833330721808        2.35349855958416     
 -8.408400041731159E-002 -0.109362434036581       0.320337814164857     
  0.106032536937681      -0.257280235614273       0.334590841308095     
  0.582506020755180      -5.617700336456505E-002  8.036685838259609E-002
  0.245790596007447       0.914337708425640      -0.282668335863901     
 -0.546016961497276        1.06206880989997      -7.304957647635173E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.796798431419304        9.62826852678952        27.3578544653212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.93713361199647        11.4101638582144       -7.42030333961799     
**************************************************
     Configuration num.    325
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.024485587709780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88780928901825      -0.181396781292906       0.169068403804585     
  4.245253496983393E-012   7.85028866418078      -8.258079726637327E-002
 -1.465104059267684E-012  5.011316696786688E-012   7.73953011357908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.582309419589593        3.20242921829730        2.46719174427469     
   4.47809703429280        3.11049308609983        6.48474152974295     
  0.406179652742135        7.18905892491148        2.23299412352400     
   4.52070425281906        7.07636706007357        6.44087313547627     
   4.38525555966392        7.06327308739092        2.56462399838321     
  0.610604397133895        7.18501845694202        6.14786718528256     
   4.54667220676151        3.09023133826176        2.67078409997666     
  0.617773406243499        3.39720033059212        6.11094248250215     
   6.34651036432603        1.18782235293730       0.662841051386601     
   2.46068298211188        1.28353265225397        4.47266167713503     
   2.38713687711279        1.23784110884858       0.576458737176446     
   6.36566254080570        1.10834828989674        4.61201386146527     
   6.37515670190159        5.06644544693988       0.595431748820301     
   2.50385863930351        5.22042901918220        4.37014948414532     
   2.48047559250443        5.06657981861690       0.609995275953123     
   6.45906195575171        5.11990120895602        4.40602225060655     
   6.18138692881428        1.28698567915496        2.63324911192841     
   2.26089930680573        1.56683579451640        6.41805122834309     
   2.58151620678845        1.00304889488349        2.56233386674172     
   6.54142491588351       0.949960883731108        6.51793885658448     
  0.439525570898381        1.38946294105753       0.860319658865157     
   4.42938010869273        1.47171509176420        4.64408838610720     
   4.46175717538696        1.11936310446232       0.418232597828443     
  0.472093170609103       0.978891967496528        4.31878594873079     
   2.28083494069231        5.43346726337147        2.48489539867324     
   6.31260961929783        5.15479092961895        6.32970134962360     
   6.64328174278534        4.83123554651685        2.51183055530694     
   2.90639657678409        4.89921786542429        6.33472315719666     
   4.44243410977402        5.01524967572495       0.775941176122324     
  0.595668555651777        5.41322453407601        4.41367687057660     
  0.507272599210571        5.38294562195020       0.286957249550364     
   4.54765189514521        4.95963687534336        4.09580539394858     
   2.39974211267694        3.15782712499137       0.936424651203478     
   6.70876696532918        3.05708366459911        4.68607674384634     
   2.12202535568998        7.22415952287777      -1.391340361847869E-002
   6.15426802825173        7.03349246570145        4.31715669918933     
   6.19786386213850        7.02520914081634       0.715188500009508     
   2.69396858034095        7.12929413772150        4.69101760764134     
   2.23085123128649        3.20230977325582        4.23240220500969     
   6.65988552909713        3.09690508778727       0.515745256189963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.211379818269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10059827672778       0.112611287582799       0.166338334091831     
  0.400589632553571       0.129001677577790      -6.097110805141917E-002
  5.141210580055212E-002  1.560881548307894E-003  0.194028323902789     
 -0.422263794161368      -0.445059981105813      -0.104949340404542     
  7.038776848007951E-002  0.134571637530040      -0.242104211381191     
  -1.57792151077965       7.830816359286293E-002 -0.682889104965501     
 -0.455045869482290      -0.139476252014847      -0.663147586434317     
 -0.515244860790137       4.129966716988925E-002   1.09434167505924     
   1.69176485623218      -0.448792968623857       0.523308097901377     
 -0.265743014130449       -1.18173884091011       0.376567384660732     
  0.394298819398413       4.234694360768299E-002  0.145281255487404     
   1.10228935624863       0.573976504421839      -0.938523657753499     
   1.10899372550031      -0.667393296772348      -0.546139261550839     
   1.24990133911838      -0.787715436579859       0.843670191828756     
 -0.606319934862970        1.45406145446451       -1.80733376489688     
  0.419621643812084      -0.956345672024971       0.704078336485210     
  0.107725752194377      -0.226577329646141       5.796736945478639E-002
  9.591628081053420E-002  0.295533411481757      -0.450592295874964     
  0.204191986456055      -0.469321177117928      -0.646330237449928     
  0.188707349700526       2.753363522544520E-002 -0.306017385490019     
  0.238651900320054      -0.764249768333996      -0.198728810598518     
 -0.301204858517344       5.114005159693243E-002  0.183463448595675     
  -2.04969359639576       0.397936582026900      -3.008316552699922E-002
  3.647035672786114E-002  0.126796904108653      -0.346500324110625     
 -3.744907359308039E-002  0.410692090109132      -0.518604991878838     
 -0.254148367205775       0.243621865622306       0.942898197633757     
  0.177328478170699       0.281429559956052      -0.201426366719563     
 -0.841198634413696       0.158233553674096       0.138637622543238     
 -0.317091397412942      -6.616436159220829E-002  0.229156998268052     
  -1.11659667314031      -2.998941108564318E-002  0.421942780122189     
  2.039837972687909E-002 -0.605581215647054      -0.163759722250083     
  -1.09004223095238       0.133529264815266       0.363121263734650     
  0.915495493617371       0.553630803226597      -0.111261478253853     
 -0.277605813384467       0.513089247774748      -0.217895588879546     
   2.50711178163777      -0.730704521681219        2.38410620599198     
 -0.225982456333773      -7.819217348663593E-003 -0.206184127434430     
  0.248071412042310       0.110466425176133       0.392310914156853     
  0.490647840861829       0.548618409566703      -0.132729644818255     
  0.369877468577072       0.662728862324403      -0.229415689808101     
 -0.633955259439416       0.439793566654058      -0.354054506265579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.87892504459011        5.80864276709302        18.0413493069937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.48348356419857        12.0735880316119       -5.92581945161427     
**************************************************
     Configuration num.    326
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.024485587709780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89772037812392      -0.184190143092141       0.164558380719382     
  4.240424047883757E-012   7.84897319239163      -7.879967947548513E-002
 -1.464865563691121E-012  5.013834389906350E-012   7.74500084283355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.563814403155667        3.19865000979589        2.46847931688691     
   4.48657076403041        3.10779482532891        6.49037467602866     
  0.420087762813633        7.17718583208248        2.24253386450190     
   4.51314547182454        7.07714774098596        6.44253198672831     
   4.40667871398195        7.07210276506289        2.55805917718937     
  0.606131517745494        7.19009309603782        6.14971594237593     
   4.54619676763306        3.10219269357208        2.66502006110190     
  0.605112613642339        3.37291931607317        6.12779851229434     
   6.36240226722513        1.17148298025811       0.657890366823727     
   2.46302651528208        1.26595487127685        4.46410204867787     
   2.38415740410346        1.24218486804725       0.575068251656256     
   6.37592212894775        1.10534374448556        4.60204867158010     
   6.38385312334774        5.07018223380740       0.604523522016885     
   2.51806057982341        5.22385341836411        4.36997168501852     
   2.48480334525582        5.05795162904836       0.614835224162530     
   6.46400096256920        5.12305147939171        4.42170546246663     
   6.17063558038617        1.30733007533589        2.61450043567633     
   2.25993204260254        1.56024016590862        6.43498912585412     
   2.64119147668779        1.00845546144098        2.57159532791348     
   6.51098036488575       0.906392194455064        6.48856958887894     
  0.468355573190353        1.42577347937308       0.869596760672490     
   4.41282464816333        1.44633627306534        4.66467981323985     
   4.46337944853517        1.13696746503679       0.401513059354666     
  0.509626093257030        1.00312101191493        4.34629472866632     
   2.30095235248818        5.43300401696352        2.47649641033354     
   6.28209478715961        5.17838635656602        6.33613935376105     
   6.68164466058809        4.74084965431293        2.44189224581252     
   2.91474251396103        4.83404593540591        6.36331098014662     
   4.46347839194223        5.00030196189796       0.756847197388291     
  0.572716505820061        5.40053149908203        4.36230687225051     
  0.495611633950304        5.39042425748541       0.253903268655078     
   4.53741915299072        5.01231741214461        4.12442763713335     
   2.44545497662110        3.13339080253641       0.947109671672475     
   6.72217682160733        3.06821674718432        4.62451102332086     
   2.16600129389775        7.22176988738561       1.284628001441751E-002
   6.20094147399212        7.03291529210096        4.36926941782714     
   6.18104375341788        7.00486410878997       0.746454528105306     
   2.70539556126512        7.10340587992638        4.73747439250646     
   2.23076156329722        3.20910640233677        4.23170168255729     
   6.70300978644529        3.11675818463757       0.529827684902669     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.165496398069     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.833430839977094       0.199212717710923       0.219014124811870     
  0.499333070330857      -3.709662905082984E-002 -2.766506404173183E-002
  4.408690708882883E-002 -1.991331662765975E-002  0.164288951485116     
 -0.332496499459431      -0.426196752196740       9.752838454226598E-004
  6.445799579552645E-002  0.126933359559428      -0.131042663204184     
  -1.23643616065000      -5.503682606921025E-002 -0.392038106179579     
 -0.417773803013220      -6.422134050891651E-002 -0.509387180623173     
 -0.427270567807629       0.137644130858186       0.874222391036011     
   1.46611292771582      -7.773047390839634E-002  0.353694388375265     
 -6.425258074604223E-002 -0.577651163324992       0.813509063112913     
  0.902396889236363      -7.444387313390605E-002  0.407066373671141     
  0.870074140892086       0.801327240845433       -1.17550774820403     
   1.14081506030902      -0.848720794089597       -1.29624319897516     
  0.757147974408279       -1.23922975715972       0.918297475040641     
 -0.482420281912694        1.33602105398084       -2.02495217382974     
  0.378942144719733       -1.28104993344741      -0.104996863933771     
  0.247782217948656      -0.438114247515551       0.155289567773120     
  1.427839045443507E-002  0.263775102774292      -0.711689352992404     
  8.454198664000137E-003 -0.613210094939331      -0.843746759180868     
  0.426079412522691       0.278005012576650       0.460101344895949     
 -0.236373869801155       -1.10902242299711      -0.349704361874484     
  0.287713703385563       8.572753707678761E-002  9.023910839417176E-002
  -1.73217153060937       0.304780613958028       2.147232131782371E-002
 -0.545015821687908      -1.117702520992983E-002 -0.523891626748034     
 -5.238136018170955E-002  0.501622073401105      -0.176092747187987     
 -0.113618204608259       0.106404047830051       0.832387291559041     
 -0.134661780209268       0.835561739840232        1.57510090748939     
  -1.15454841187000       0.528317523368261      -0.153668587578087     
 -0.589332629137793      -0.123937891102855       0.412113108521706     
 -0.698044089321591       0.132962984317495       0.587217963635638     
  0.259743588540743      -0.475576312592261      -5.169432844710108E-002
 -0.728990248430382      -0.126344576143055       4.163582190614658E-002
  0.756903681831330        1.00678156539236      -5.011019728900914E-003
 -0.383038430215441       0.351145788779335       0.118889277319253     
   1.89304307741076      -0.898841935178574        1.91677870727639     
 -0.220316821356108       5.455580253289559E-002 -0.632201875287903     
  0.370054275842852       0.472600461813696       0.381489997423083     
  0.269171639497216       0.967229647316389      -0.288288870490033     
  0.446880622630353       0.245742614882985      -0.192874538230891     
 -0.717046702716414      -0.237964191622623      -0.758225872274683     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.29254949965435        3.64806892498954        15.9844949406321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.67396980026069        12.7018011665432       -5.81910477167923     
**************************************************
     Configuration num.    327
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.024485587709780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91515069331865      -0.187106551813737       0.156188060547356     
  4.244196758149034E-012   7.85019765025707      -7.013512577468298E-002
 -1.462348843222893E-012  5.013437556318259E-012   7.75643542533964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.528008959613216        3.19402450653306        2.47599459647043     
   4.50440617969543        3.10747723821208        6.49905067741158     
  0.441765867384418        7.16029062755170        2.26182161311981     
   4.49565376619200        7.08352958412633        6.44782187585102     
   4.44205875749247        7.09205134044956        2.54947165009382     
  0.591457217639896        7.19998796568983        6.15259072728433     
   4.54189826566954        3.12368672954452        2.65368092742406     
  0.584803248398205        3.33279289242475        6.16385759163265     
   6.39467318663818        1.14607292706943       0.651222421065758     
   2.46642795977621        1.23597229070193        4.45586957308936     
   2.38533882478187        1.25158890845819       0.574943915436253     
   6.39818584096308        1.10768071326205        4.58066833702307     
   6.40241119026612        5.07626676444947       0.611764468957456     
   2.54440961406789        5.22497221346973        4.37767069064429     
   2.49507969169069        5.05066219998124       0.614888599656076     
   6.47176810789731        5.12545587426524        4.44864329314914     
   6.15681235028820        1.32904360322613        2.58549422888306     
   2.26127243669787        1.56091679009887        6.44033564199157     
   2.74190595367311       0.996605098331107        2.55326391385135     
   6.48144104744207       0.841938574776129        6.46291457917303     
  0.504027461031056        1.44926237220719       0.871259862318924     
   4.40051623159594        1.40975655411616        4.70148120854125     
   4.40869940678195        1.17834918673874       0.373722724152920     
  0.549279970207247        1.04356362249361        4.37535366770942     
   2.32821130906070        5.45196775235613        2.46146395234972     
   6.22495400495213        5.22371471968493        6.37591663191618     
   6.73415402510243        4.62581544125812        2.38714176648457     
   2.88681234470528        4.74080680732592        6.40969550225397     
   4.47642859168831        4.97668818879446       0.736569476645896     
  0.517386185221655        5.38319240756793        4.29640426798273     
  0.482923690457735        5.38485445695597       0.194307064037952     
   4.49797787541624        5.09291701768817        4.16986481251689     
   2.54608374360756        3.12501463124255       0.960452265904762     
   6.72874965712011        3.09701210629369        4.52858342691873     
   2.29383288603690        7.19344635960176       0.117555184112572     
   6.28163065765361        7.03765992721156        4.43975577624130     
   6.16529845267189        6.99702769432602       0.818769441808586     
   2.72709954852103        7.09890605472139        4.80729407592183     
   2.24558492963927        3.22821924907043        4.22152688103766     
   6.74887443992330        3.13449576821229       0.522004229017098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.944243842023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.172147034765648       0.138061663006494       0.221085786052105     
  0.586681097616680      -0.205679265773134       2.797580949702455E-002
  4.186075538632727E-002 -0.101071029303218       0.122437141042873     
 -8.350978054880143E-002 -0.305491080127664       0.235679776648082     
 -5.358218809618601E-002  4.480153163540802E-002  2.950843357564176E-003
 -0.532424360668410      -0.208393119291788       0.239203567246501     
 -0.349836712900784      -4.478922864597307E-002 -0.328195695937358     
 -0.292294980674328       0.290513641326263       0.511853211589173     
  0.398711518692236       0.405616617565302       0.132223197528954     
  0.535246668719035       0.320888101761725       0.848465909492390     
   1.68287522013671      -0.176609899902064       0.488218473547730     
  0.434304432187073        1.03696778241409       -1.27441456329919     
  0.907208772730288      -0.987373740744485       -1.68340136406045     
 -0.341584834351426       -1.37755309088149       0.773810531322989     
 -0.334576711768141        1.39722307895730       -2.02872762564121     
 -0.111091530991114       -1.37088559138030      -0.316721102785103     
  0.368425777491575      -0.573254950401890       0.311026637586773     
 -0.203352883454080       5.656106885425709E-002 -0.607902717818806     
 -0.450661490280937      -0.527413245045004      -0.411510429782081     
  0.656861964084847       0.485074371721067        1.11366372732963     
  -1.00074784238089       -1.35477379370726      -0.489467228236514     
  0.854262004649335       0.102253167293129      -4.490550787695097E-002
  9.847230894146894E-003  8.560260862833355E-002  9.485029909837663E-002
  -1.16251293472299      -0.135095710495151      -0.734898006186049     
 -9.197861186939724E-002  0.488084856745814       0.376048499436789     
  0.163013419044608      -7.289196144070258E-002  0.221502641027502     
 -0.673262557906956        1.63523707243297        2.54728116704629     
  -1.35839117664452       0.940175855797388      -0.490287681915263     
 -0.398891620537748      -0.134584292245596       0.643738462213885     
  0.270322998723236       0.356267787731248       0.792960481247682     
  0.420627937031684      -0.182160656687916       0.182363572846466     
  0.182880240702923      -0.433630197490913      -0.235763087435751     
  0.107949832861921       0.864523381337657       6.121729782174320E-002
 -0.571163383411576      -4.229321386022129E-002  0.736637226225361     
  0.565732058570851      -0.805991435986586       0.786558747938429     
 -0.105880594505750       1.833873313654515E-002  -1.08660476666469     
  0.679521289202662       0.582326896905086       0.206188950653482     
 -0.245523134483011       0.867656288995643      -0.551843511794090     
  0.433230271815318      -0.229877856942999      -0.206550619888483     
 -0.765458066002901      -0.847718740685707       -1.18691553637446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4837302978839       -1.12765013708780        10.8455566614652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.08366837314072        11.1630751080204       -7.83216070086068     
**************************************************
     Configuration num.    328
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.047221245056802E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92579465772405      -0.188230243881124       0.150963235426165     
  4.252801452527602E-012   7.85208425187211      -6.528649291075976E-002
 -1.469158388253431E-012  5.021668230571158E-012   7.76538127146601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.506341383032183        3.19189958923982        2.48198382373961     
   4.51697403771368        3.10753285032049        6.50644559917578     
  0.453408437906130        7.15075220503392        2.27443863621271     
   4.48514984634810        7.08666336208447        6.45298136161582     
   4.46395795323678        7.10657654694601        2.54408327118350     
  0.580735393533353        7.20620339523772        6.15525262328647     
   4.53735725095565        3.13709151689115        2.64661799635851     
  0.573976170009118        3.30931927136298        6.18815090283666     
   6.41527023019966        1.13217477810852       0.647913112749306     
   2.46925925631040        1.21882495999392        4.45536898920766     
   2.39174901100430        1.25624303282015       0.575565665355445     
   6.41438088806398        1.11256468156514        4.56514898252165     
   6.41528742564925        5.07852817822964       0.608160211400689     
   2.56052085281122        5.22226819522809        4.38497383039552     
   2.49950313916626        5.05094441150274       0.608965976957286     
   6.47716771822144        5.12397606336731        4.46547533687424     
   6.15075772957248        1.33257630194472        2.57784784474883     
   2.26166469577095        1.56461801477464        6.43455472925149     
   2.79788015808634       0.983122011665401        2.53058697848597     
   6.47860006534853       0.811047422256878        6.47120306240587     
  0.509840829006792        1.43708702987741       0.861829825889418     
   4.40912220413284        1.39151988114424        4.72058861568085     
   4.37065087492397        1.20805924016005       0.357806697555096     
  0.549980292227561        1.06535717915219        4.37966791578594     
   2.34462511377980        5.47981726978182        2.45760422665775     
   6.19032063437065        5.25410350775218        6.40786473675152     
   6.74845064286572        4.58976532068148        2.40706170870177     
   2.84273781730326        4.70436568526624        6.42432571420259     
   4.47658093928085        4.96448069695864       0.737315758034641     
  0.493898800073314        5.37876150216343        4.26989273042694     
  0.485163702600655        5.37742084260822       0.161922619354396     
   4.47147604260249        5.13189572770218        4.19050846486218     
   2.60873926642410        3.13849368636581       0.963307116688510     
   6.72155325613674        3.11787978580964        4.48297414433163     
   2.38225973668508        7.16297023622210       0.199913033346451     
   6.32699824757975        7.04546027472735        4.46310726504685     
   6.16802245699490        7.00551052231880       0.867829199307224     
   2.73388435371166        7.11583289891658        4.84015901568437     
   2.26517481653049        3.23665673493409        4.20681367161268     
   6.76022366549128        3.12566656706791       0.488618139640306     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.895984589777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.187753538461259       1.779574138481259E-002  0.139220506489461     
  0.483845695961943      -0.179970938879114       3.629466433329116E-002
  4.028809712984667E-002 -0.131623993016728       0.110246999207877     
  6.360202721748644E-002 -0.171323183560953       0.360628023446353     
 -0.183007300855240      -7.944826464525637E-002  8.938296898800588E-002
 -0.298961712687007      -0.250094194423721       0.426379669843439     
 -0.282381073412527      -7.427510468332302E-002 -0.236479581126970     
 -0.214013108942697       0.360563203347741       0.309306695522059     
  8.344968822411432E-003  0.640440125051726       0.168830865354742     
  0.800094489717929       0.741479276371245       0.595455812395885     
   1.85260933698226      -0.336706624342684       0.402457363296275     
  0.216940657850193       0.944256363718927      -0.916360136759105     
  0.779399907004788       -1.09103376935129       -1.12565301197644     
  -1.01962098827031       -1.14611466556229       0.695227066327167     
 -0.238727048000061        1.55341043777268       -1.80048471764749     
 -0.419786593482620       -1.17045767967076      -0.357922574310017     
  0.416507640580901      -0.540553994335346       0.287374264334891     
 -0.286727566800238      -9.444646765482961E-002 -0.372073180664057     
 -0.770052876600670      -0.299686869849303       8.748673555512007E-002
  0.686111717701072       0.572514441091615       0.909259806156931     
  -1.13825279448275       -1.23313751425150      -0.422999615810172     
  0.832119073879878       0.129223957588860      -0.125712069271007     
  0.914235257442784      -5.784396285751849E-002  3.485252087224280E-002
  -1.08346565997565      -0.131033533720310      -0.803545759781180     
 -8.433575217381414E-002  0.332467189838391       0.483722690281774     
  0.313706823481099      -0.158902141539765      -0.101722451841145     
 -0.946340823811853        1.98291012993488        1.76394168689250     
  -1.17818627394372       0.938911573852610      -0.551814789928118     
 -0.139725407094839      -6.253833844871923E-002  0.644628784170770     
  0.691832881184305       0.396328046412087       0.927786796278589     
  0.326888121793064      -0.107400522949795       0.341380683538239     
  0.815844016810709      -0.525879285852357      -0.215862587474868     
 -0.414172325840545       0.393793762753434       4.596762398890194E-002
 -0.636079715792771      -0.308314561323812        1.12815657488845     
  3.426716665656000E-002 -0.477636752105417       0.252086655691368     
 -7.977244359426439E-002 -8.838777302578886E-002  -1.17028668397968     
  0.851045126394744       0.271093217604104      -2.719697059411682E-002
 -0.530958904696902       0.446196977084592      -0.683912862362751     
  0.375629414834126      -0.338469832863813      -0.234886974694465     
 -0.748116350270867      -0.663375402872878       -1.09231370667944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7560871040861       -10.0101394043137       0.926455142657508     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.63152759088735        8.62427883916529       -10.1832207822924     
**************************************************
     Configuration num.    329
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.047221245056802E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78788415323391      -0.231458074504318       9.244875844749770E-002
  4.584641540391031E-012   7.80431516752791       0.184123986818313     
 -9.874614943942246E-013  4.508779876769009E-012   7.99936003738333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.331600044352452        3.14107150816987        2.43307654080801     
   4.28230415003155        3.20433930833115        6.34361458559791     
  0.744143126628484        6.96505918451098        2.57813996901989     
   4.37979487997602        7.05426031469517        6.48816937967958     
   4.42633464208355        6.97552762734445        2.55021137783238     
  0.401948197578841        7.03832538902500        6.59924472923205     
   4.27846758006774        3.07115858808474        2.37189310820595     
  0.500223239308507        3.10563769039776        6.47979209621365     
   6.24126020469917        1.04477486269612       0.447002902393380     
   2.50196240954675        1.12241668228511        4.51087051652607     
   2.43911340397399        1.23676285486328       0.506099392832001     
   6.35320273611062        1.07384783772655        4.34147908073788     
   6.30774873122551        4.92512344914204       0.527698556149805     
   2.50610891381900        5.05194711504573        4.49428063231696     
   2.33173290777036        5.07767545384753       0.411996166903151     
   6.41104314304493        4.96761339914032        4.51799285693512     
   6.17163416767948        1.13381410928098        2.36179609648989     
   2.20680904535683        1.41049569643161        6.49958418546140     
   2.36695473819602       0.837565468393526        2.44715037973003     
   6.36804025834381       0.980433610703835        6.46116027893437     
  0.367223182815528       0.823055511928096       0.533253584945952     
   4.48446191885213       0.661321439815818        4.37392325997682     
   4.33807886533861        1.61294800297258       0.248746747994939     
  0.485475169235592        1.64139754969846        4.21910395678967     
   2.53698884162801        5.01487104297439        2.53334286823449     
   6.12421648522062        5.17343270325355        6.47275656641489     
   6.39282289113078        4.78194815720937        2.55308733435574     
   2.29483464722840        4.84929123338561        6.51813409849974     
   4.29985794046702        4.73787739053925       0.404328488877429     
  0.532845535698674        4.62927573103521        4.58558845912642     
  0.457864482074022        5.46103014461520       0.516469953488968     
   4.31155986571786        5.42024788657080        4.44653174256373     
   2.12999388962170        3.12027371266545       0.688728089568647     
   6.12344806122444        3.02078349589784        4.45321076194395     
   2.74639200324212        7.13886856883820       0.322834719661226     
   6.83263337161764        6.91487970010794        4.33965009806210     
   5.95416480451325        6.85879955227070       0.762023036758123     
   2.17788510056967        6.99574579065840        4.87187512736871     
   2.92501687783011        3.04828606951405        4.31995333511822     
   6.93542501180321        2.93754442487294       0.530476299909887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.354212948670     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.826979540575577       0.530106918119178       0.241604976346594     
  0.562716447477270      -0.110516339158907       0.292159374090944     
 -0.755166327963881      -0.225132109717462      -0.359248325636081     
  0.140110315325553      -0.572438502356938       0.695276673415914     
 -0.348037394808845      -0.283847725458153      -4.709154115101791E-002
  6.688738047683372E-002  0.673445796851021      -9.013177372498153E-002
  0.494339380472339       0.274577272202430      -6.603987228859021E-002
 -0.257256940372621      -0.329882569301660      -0.443732691891750     
   1.17187733412302      -6.942373930580173E-002 -0.311541527614791     
 -0.938008664066043       0.390483927156758       -1.06590254585962     
  -1.15411551232321      -0.821697267353947       -1.25682955833669     
  0.767574296420072      -0.471625407340886       0.663609925300029     
 -0.314345587269574       0.207597280743968       0.347191914646853     
  -2.62692345304528      -0.485261978726633       0.764575917299885     
   1.67675552519394      -0.149567402448403        1.67186233458674     
 -0.632302497087998       5.615828410477017E-004 -0.227259533955692     
 -0.449648179883914       0.308437106725367        1.09075838828665     
  0.598403902116753      -0.108554767842690      -0.622034129112716     
   1.29639197148731       0.765814315730049       0.445129514241149     
  0.105277631480355      -0.130380480252374      -0.909594121751353     
  0.918224586077722      -6.363976496085692E-002 -7.819795848599323E-002
  -1.36877796972504       0.530698786961345       0.277425483450874     
  0.460762806131039      -0.459280263610549       0.450720926213491     
  0.955437495590264      -0.836163373972340        1.05303219742028     
 -0.416704768363089       0.772601074975096      -0.689457768744811     
  0.515626685281443      -0.347637068988398       0.455875346649205     
 -0.288901218366822       6.428092866953684E-002 -0.598601390460859     
  0.420228684680413       4.230450618916059E-002 -0.836015822215167     
  0.595070738673531      -0.205071430941062       0.180848549987618     
 -0.206659450256156       0.948465745958885      -0.620424780375057     
 -0.231222772400754      -1.314614788151865E-002 -0.177081499432141     
   2.95784919321980      -8.007347319654641E-003  0.381164433940413     
 -0.376551403526922       0.663668823570064       1.716477635275571E-002
 -0.933860382837731      -0.265219611477875       0.544202603974055     
 -0.194318526451129       -1.20300804164114       0.241500617129685     
 -0.490125454595938      -8.242420503020453E-002  0.679707993748436     
 -4.272773222181221E-002  0.536895753865909      -0.930044306333231     
 -0.282682895660001      -0.433670868177396      -0.303227328998558     
 -0.389911541971955       0.411607194287632       0.207826725659471     
  -1.83020628431090       0.553741874281143       -1.07473278675408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.0268419217524       -30.6680609893295       -27.5323737970751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.4047992084059       -21.0826338486689       -17.4250123806915     
**************************************************
     Configuration num.    330
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.047221245056802E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78831457389363      -0.227169391659373       8.514260964248738E-002
  4.593772482898005E-012   7.81536916095693       0.173019374690758     
 -9.884288983999878E-013  4.512836495242643E-012   7.99494672274979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.327938853293334        3.14106713906495        2.43406403013588     
   4.28109721069785        3.23637612868350        6.32586866453411     
  0.724189741817974        6.98594607387898        2.56145510872467     
   4.38156576879099        7.07372119562155        6.49614006670518     
   4.42514580951975        6.98158186898329        2.53919014931263     
  0.398428372046739        7.04900717580891        6.59313403407722     
   4.27268374805846        3.07285708830004        2.38198923761346     
  0.497639461223684        3.09479833731341        6.46686558092917     
   6.22658330535493        1.05228260489255       0.430040627494263     
   2.49802658248583        1.13766392086495        4.50421866473264     
   2.44250391318356        1.21923825232689       0.503800577506129     
   6.36250000525475        1.08834721111507        4.33113635461469     
   6.30598836123821        4.92665571039875       0.514377250554019     
   2.51462158593235        5.05487375928421        4.47550359440810     
   2.32630259267136        5.11246852761881       0.391516545452633     
   6.42798572616356        4.97183379517287        4.49587939103166     
   6.13834566967077        1.15686707810662        2.35694514395219     
   2.19629010590420        1.40269628185614        6.46383589022974     
   2.35455142309107       0.860524195152425        2.43484421221476     
   6.34601052878645       0.970386896300447        6.47541300850793     
  0.369906763562702       0.842976091560460       0.501297723605253     
   4.48654791307580       0.640140835225853        4.35641450997413     
   4.35616382122782        1.61039272219405       0.224237771724220     
  0.503931203553103        1.59876173042078        4.20225419264895     
   2.52387549151603        5.01426965456196        2.50543018493501     
   6.12922267355625        5.13670962371901        6.43333414498891     
   6.39394985091985        4.79933216277235        2.56846273801921     
   2.26894689985667        4.83251493079571        6.51815020806084     
   4.29084387915538        4.72079600118410       0.364142379826059     
  0.543819235556970        4.61842310998948        4.56508701196596     
  0.458366957202216        5.44436102608205       0.456263097252036     
   4.35661216676601        5.43901513387712        4.44052057162810     
   2.11987152903507        3.10750814190617       0.719976928176069     
   6.12891890589007        3.03606716641881        4.48883016120855     
   2.77023655842613        7.11746707696831       0.335041102822017     
   6.81111355873424        6.93722569344945        4.33393132554082     
   5.95092518492622        6.89120239511803       0.701499308395862     
   2.16377709268177        6.96833590807220        4.83035674324639     
   2.94885016172510        3.07103428118599        4.32158158866194     
   6.94595267718361        2.93453539697387       0.547216211694300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.380715411458     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.953282900281989       0.481414295181850       0.310598096564866     
  0.629871865083309      -0.231596313979720       0.401491581287057     
 -0.687390944065516      -0.191609313496581      -0.281457464004571     
  0.233408789629200      -0.605100090691167       0.394472643610458     
 -0.241224243045438      -0.273982902977843      -6.807256375176919E-002
  8.505021239615157E-003  0.695568374883687      -0.284566521146278     
  0.484932073736113       0.274601933221741      -0.329271930516836     
 -0.380469769985512      -0.263364317907268      -0.267897856696092     
   1.52977287405724       5.423301113032437E-002  1.781034937091709E-002
 -0.787044039774568      -0.141714841555920       -1.23782569587586     
 -0.962727984911789      -0.339129244214759       -1.45033247590645     
  0.340947206649717      -0.631493944424981       0.750751626721264     
 -0.236439414899145       0.184192932149216       0.209583026434720     
  -2.13592613601829      -0.377439565366348       0.638766503493952     
   1.92809376751741      -0.788055738817490        1.98101109086375     
 -0.777426534552602       0.201722036795451       8.419857787030358E-002
 -0.310964363363709       0.226187164007268       0.987316392212552     
  0.710339790119258      -0.233133219760566      -0.198379545922564     
   1.30129831876981       0.607361186620924       0.482073089055508     
  0.264957896980581      -3.692744410008027E-002  -1.33314778108971     
  0.870375944373430      -0.264138489578752       9.059539773305672E-002
  -1.30638204812742       0.731862015907641       0.400453026944236     
 -0.106903450012186      -0.456893806164078       0.531264403819647     
  0.750043935726425      -0.597357315781524        1.01915553198918     
 -0.335213009223367       0.892117698802297      -0.422822901278074     
  0.484695400792120      -0.142342776566862       0.884948216856817     
 -0.239093763963195       0.103239802339279       -1.24108048756040     
  0.532902444144216       7.746528297696509E-002  -1.25300196310426     
  0.676584408473071      -4.650540893718326E-002  0.362348904852816     
 -0.127185045915677       0.887336713443177      -0.584780824036834     
 -0.525125032238037       0.135693667713442       0.162520266360048     
   2.03157975094418      -0.201239740279486       0.315554176432306     
 -0.247010683334876       0.684134859877612      -0.193127860965164     
 -0.829694664762320      -0.475676929154695       0.398498327987919     
 -0.343621333513707      -0.890343537135723       0.170180217169825     
 -0.277084549870713      -0.209635294025632       0.547411103883123     
 -0.160300693343859       0.166979666462250      -0.660820590128735     
 -0.172289422528284       0.269495474548751      -0.244131288285590     
 -0.537437075086412       6.232218488576111E-002  0.234666598046282     
  -2.01224643122463       0.668885670188391       -1.32517228783887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9127983923197       -36.0072866684317       -23.0234385766561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.4623062092154       -17.6138140681423       -16.5230067692748     
**************************************************
     Configuration num.    331
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.047221245056802E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84594283938803       5.342082604242660E-002 -0.199099044234396     
  4.447161143662804E-012   7.87677827829171      -0.197969513445400     
 -9.369340332340870E-013  4.434121362258287E-012   7.78189642895532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.538988255003142        3.16778504247589        2.03222178246668     
   4.48815974433319        3.16853264540561        6.01521388280570     
  0.310942951619377        7.15545812877506        2.09025940340647     
   4.32550002350491        7.12329315517783        5.95839429005964     
   4.34796778941395        7.02933919684993        2.10771433857470     
  0.586319368531361        7.10521313368666        5.88942622801945     
   4.44046701656707        3.08282983056782        2.07985641323429     
  0.459755698597346        3.14308872499992        5.94434393708172     
   6.34451399651727        1.22611294134249       0.184629867278707     
   2.31547218221247        1.26954063533129        4.11414342146587     
   2.45748751630893        1.23311680703872       0.253125180673401     
   6.25372119477705        1.27036278326193        4.09469407721375     
   6.35116571962602        5.13622851540559       0.163071084744121     
   2.35794929443400        5.06449483157425        4.13440408616120     
   2.39901537447692        5.17968851001215       0.176356409393822     
   6.15832831779274        5.22483969016111        4.03798981148736     
   5.80796604001490        1.21165240706683        2.13914443958468     
   2.19026236728989        1.37147717442271        6.10700728122745     
   2.81016878028516        1.08913925143386        2.18359068759775     
   6.53782627949576        1.10981825946756        5.98450929109100     
  0.517100711686907       0.925863487637508       0.553853346839642     
   4.27846223455913       0.804677341708230        4.26501090280553     
   4.41208628157826        1.45094060299655      -3.463671027053390E-002
  0.298512908860189        1.35432611381384        3.84497219095932     
   2.67835937963212        4.92144298677071        2.12755941809570     
   6.44564780059986        5.49972478241331        5.99319879181350     
   6.03334923602293        4.87307980025688        2.07225260402571     
   1.71852661180024        5.14204744213159        6.03016873030297     
   4.32914638140092        5.11061646822893        7.52956460192135     
  0.379546374749339        4.87476726826756        3.82768523656750     
  0.468886127894266        5.26703754417038       0.727656434836882     
   4.32509026791450        5.38951552639862        4.20393792321239     
   2.32514440419171        3.13243886253093       0.249745323925620     
   6.01549106899005        3.28720376959410        4.27329133180076     
   2.51432290964804        7.11790827818263       0.267550165362765     
   6.44948174945055        7.14343373325260        3.65214904494840     
   6.00744565930733        7.17030936019701       0.204482693796212     
   2.03440485527077        7.09202995999171        3.91575101885878     
   2.63431883536631        3.16603871345663        4.25005055814698     
   6.58062150894277        3.21227679129814       4.445733773295749E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.742228784587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.872573647451563E-002  0.199599244007439       0.437637206543892     
 -0.853699490559643      -6.628220679433769E-002  0.566120718800937     
  0.317865292064591      -7.123097731266557E-002  0.667853734158514     
  0.396286899489926       0.305698430326527       0.595694226834363     
 -0.249046395015835       1.130066528865916E-002 -3.242406437809250E-002
  -1.35185279379136       0.971670491905771       0.309009587924965     
 -0.990217449584082       0.485319043272314      -4.056967842995066E-003
 -0.600264562287117      -8.626975000479209E-002  0.179876862616386     
  5.990242828959565E-002 -0.453112178128654       6.091132813852949E-002
  0.985114920619016       -1.53611085896672      -0.267414337130500     
 -0.212910217182788       -1.29091945080415       0.698433009841525     
 -0.723679037247346      -0.897510576572594       -1.10687993300248     
 -0.427561903873646        1.33357249795786      -0.865796387004275     
 -0.685440537026701        1.21482101691594       -1.48871809740380     
 -0.810035661900246      -0.644961821742204       0.652153563316272     
   2.60456997056738      -0.321462760946732      -0.641134444800858     
   1.42351997057940       0.311771921934595       1.624107502456888E-002
 -0.248527588026399      -0.753842649421130      -0.586675382764824     
 -0.943858474522531       0.870714858639637       0.389273801884844     
  0.239733947675201       7.547793131477860E-002  0.599398523236618     
 -0.611523233494256       0.504167055305719      -0.134126589234175     
  0.242521236921092       0.699487633117188       0.664946138714372     
 -0.383798353189192       9.510000335634275E-002 -0.392236013559682     
  0.760664599017906       0.730124842575365       0.189043250380759     
  0.475629448339841       0.260754585713993       0.249889398884890     
  0.484519811011021      -0.137870377616722      -0.615435921791431     
  0.124988694020359       0.458188964542077       0.287651235016389     
   1.83888727527588      -0.152940887965771       0.643599344431156     
  8.997214111141874E-002 -0.476308312536797      -4.853679788831310E-002
 -0.109796469670236      -0.114583447025836       0.515471403711591     
 -0.454216089903161      -0.379043772376338      -0.989289720260390     
  -1.59527925835528       3.409115112100910E-002  0.655960977200467     
 -0.223240639409529        1.29008433087580      -0.224165863916933     
  0.387601118079621       -1.23686303508002      -0.253018127555850     
  0.184526469737093      -0.417227062183079       -1.09371948420137     
  4.489932350980368E-002  0.251262511303655       0.407156456019331     
  0.501576514298890      -0.530991314239414       0.108564622983044     
  0.327106791495911      -4.755887594451995E-002  0.382981032715775     
  1.806140451415159E-002 -1.423202966996022E-002 -0.238000309959147     
  1.107156130511093E-003 -0.472707779649816      -0.295361547059635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5417316162751       -5.70623461971459       -5.40524682226969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.67197438747160        14.2361873198495        5.82909443069261     
**************************************************
     Configuration num.    332
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.047221245056802E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85140636044804       5.688519486453067E-002 -0.210837526637703     
  4.452143144017892E-012   7.87852006343531      -0.201900449632062     
 -9.400376499927270E-013  4.425223538396718E-012   7.77602407522444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.549641917407928        3.17373423958357        2.02152155429844     
   4.47993442080490        3.14864862853639        6.00879281061216     
  0.319101555575990        7.15551051133045        2.09764537166697     
   4.33689447328646        7.11237558322404        5.94436986846786     
   4.33324963267992        7.03859498345339        2.10031379116929     
  0.583008287796477        7.09745499226448        5.88287378264091     
   4.43711613499476        3.08481965435884        2.06869833170043     
  0.457607672978399        3.16334938619439        5.92663653524772     
   6.34402069490902        1.23671223194141       0.165785112294663     
   2.32481872758132        1.26204631675295        4.10815559903091     
   2.46456630260241        1.23371116940475       0.258820387204250     
   6.25523602370489        1.27261020771897        4.08785652856851     
   6.33719475922452        5.12775613042362       0.146711971545772     
   2.36524452614347        5.04796549214720        4.11835724432886     
   2.41026970503584        5.18307767557039       0.174255647504636     
   6.16204850501797        5.24260567813855        4.03703612470777     
   5.81225728885456        1.22407092592530        2.09017764099506     
   2.23884138984057        1.34264890278025        6.12650638406290     
   2.81036307471891        1.13352032313421        2.21155346676238     
   6.56594286651908        1.10764220451536        5.97970758336365     
  0.470104131536219       0.917083873916745       0.560164439104064     
   4.30068248145418       0.783899199821119        4.26826160550592     
   4.43609691289185        1.45275096808271      -4.452676335515549E-002
  0.273153249811407        1.39750820243387        3.80850237699652     
   2.68060092842513        4.94766825998274        2.12039919643143     
   6.47126216511743        5.49324563786127        5.94674205062621     
   6.04547436456217        4.88694763023038        2.09418562867212     
   1.69435066037213        5.11149486247785        6.00765529087546     
   4.27745970503962        5.14070805681451        7.52274237471400     
  0.379213754499335        4.82888487424780        3.80144246748862     
  0.470851803598172        5.27646535739814       0.709782625989694     
   4.30272479059171        5.37307033840091        4.17811952355315     
   2.34088119225691        3.16177255619683       0.270510701007066     
   6.05721164134952        3.27086681721944        4.27166058223192     
   2.54178184487882        7.13017503147704       0.258706025166143     
   6.43890928086938        7.12331785663324        3.62875891028718     
   5.99392534918666        7.16122026804779       0.217718116551552     
   2.02295403703842        7.09748788042507        3.90945748442271     
   2.62999389382545        3.19515704195334        4.30179749972809     
   6.57400978412697        3.20494619945521       3.700341180323142E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.639599454833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.152214116247994       0.118800406277493       0.343804860524986     
 -0.707248129999838       3.876272537050623E-002  0.438838818896447     
  0.176205650594336      -0.108880775792892       0.528703719671627     
  0.306461101569439       0.421354649884781       0.638262297480235     
 -0.124340495057782       4.106149770633570E-002 -4.908535688156502E-002
  -1.18481653653585       0.988965831979739       0.431659980505386     
 -0.813096935145891       0.591021086615859       4.335431422105937E-002
 -0.666674627936023      -0.470672460329087       0.173973938938512     
  0.252095842858617      -0.747505603803052       0.276037896483274     
  0.756175078814895       -1.13577394609751       0.259023880452453     
 -0.415468020417633       -1.03798656365064       0.770386569883167     
 -0.594675105233046      -0.995794453281474       -1.28965805836572     
 -0.228791833520041        1.59630556514603      -0.552415565297468     
  -1.16318003895751        1.79795695106542       -1.37013109171763     
  -1.62380650258529      -0.605428811970462       0.579291287343032     
   2.07516724775873       -1.03503507562302       -1.10092951723173     
   1.33958588057994       0.241277184968548       0.649934627120142     
 -0.409929271046988      -0.672197912520207      -0.913452571898395     
  -1.01685263033349       0.721607235460923      -4.881600482155232E-002
  0.141878646140811      -1.080031789417461E-002  0.263596779614537     
  0.256463697343203       0.480732192640345      -0.175167530080450     
  7.291796826216462E-002  0.768763138032485       0.585783853550211     
 -0.982545183547561       0.161082307290774      -0.416609247653775     
   1.13158227763230       0.472531090038414       0.320860435058919     
  0.507201577803596       0.181518685132995       0.284781616281854     
  0.300141303321269      -0.134084973814653       0.171305821730276     
  3.220715970984924E-002  0.364850162588583      -0.429084420224450     
   2.09118164675128       0.298527356661553       0.770200540548734     
   1.12840195492720      -0.692020728191979      -0.309126604797685     
  5.256207207830116E-002  0.190699007147908       0.665788834935556     
 -0.623254847301903      -0.414347322012939      -0.978349406763167     
 -0.866662537019065       3.452484718826640E-002  0.825348641094966     
 -0.159447118225990       0.744694698078478      -0.317790659981097     
  5.984333761884453E-002 -0.858603436491153      -9.082331739375102E-002
 -1.748256368188008E-002 -0.266297076798633      -0.987570042195715     
  0.182118066714362       0.734044428271103       0.453064060160144     
  0.520127984576532      -0.402906941591504      -0.117361611288318     
  0.324517034408614      -4.255748700775269E-002  0.353308900121067     
  7.336859237228026E-002 -0.946533741293735      -0.391170264084975     
 -1.532447154032411E-002 -0.401234998978847      -0.305640288314759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4845147306663       -3.72554855197651       -5.28281652763662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.60669238058775        14.8147460037676        8.37767860936561     
**************************************************
     Configuration num.    333
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.073404920675830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85693826280258       6.059188661732099E-002 -0.220182010316097     
  4.456411216510453E-012   7.88073530277959      -0.204002531473476     
 -9.384930043557080E-013  4.422372638304962E-012   7.77025541048465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.560268959806351        3.17973990038510        2.01152981973580     
   4.47013924402438        3.13128398454744        6.00631430822749     
  0.327513258483667        7.15535763560383        2.10842110197264     
   4.35002770216477        7.10314200096406        5.93447972473924     
   4.31727173145968        7.04890920100954        2.09539271435657     
  0.576693003250030        7.09343712982032        5.87972515930060     
   4.43232691696990        3.08928635249707        2.05843389703421     
  0.454840593206168        3.18174586922363        5.91058194664691     
   6.34390911781928        1.24651711510166       0.150353193864077     
   2.33543119448910        1.25153216083766        4.10412229539777     
   2.47070355588506        1.23240374595488       0.266626077309516     
   6.25478100320187        1.27258796471048        4.08074875960956     
   6.32268719870460        5.12437248956148       0.133489579079953     
   2.36980317862472        5.03634599742102        4.09989160581439     
   2.41798945331127        5.18528575886043       0.176035879314846     
   6.17211152977200        5.25735494763714        4.03865701127259     
   5.83440702754279        1.24175489711573        2.04867674891986     
   2.27970259407383        1.30539791195863        6.13416466793884     
   2.79728205445816        1.18698137909857        2.24017169468093     
   6.58876583903120        1.10384819595223        5.98310311536148     
  0.426261129586144       0.913515218735939       0.565830276751261     
   4.32249882909615       0.775147613689722        4.28392048484864     
   4.44992290707733        1.45592672962237      -6.269202596986287E-002
  0.266851742851068        1.44616141761637        3.77510239295486     
   2.68736336880980        4.97692593768128        2.11893457120279     
   6.49867709313322        5.48143465310993        5.90903127824569     
   6.05481520800374        4.90582607191185        2.11012917911319     
   1.70425217292035        5.08375072759902        6.00045321479104     
   4.24358448498776        5.15968659576340        7.51043440190800     
  0.378266418140319        4.78483626385470        3.78467093285071     
  0.462318327965327        5.28034017935089       0.678011874555572     
   4.26577859595209        5.36118177436251        4.16903735284644     
   2.35223060967257        3.20444232025032       0.288857355798207     
   6.09932999618480        3.24466278223779        4.26861270184410     
   2.56750964325900        7.13684177652572       0.240867550588335     
   6.43432180264512        7.11416448740828        3.61441903796302     
   5.98806193688823        7.14588384972278       0.229973956921956     
   2.01869120058456        7.10142549684286        3.91008633562005     
   2.62235703792107        3.21056026661459        4.34926096338988     
   6.56951576521776        3.19257816657020       2.540534555618552E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.619677943367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.246629197428766       4.275956477901289E-002  0.282951715221087     
 -0.615483123051508       0.165535446418866       0.182735176492482     
  7.044734624662757E-002 -0.174395104271635       0.399792997537636     
  0.171414864843751       0.485712485982960       0.602291775327952     
 -3.748733792871834E-003  7.158311866841183E-002  5.190077972204824E-002
 -0.925130796227965       0.861696533257322       0.460439276884041     
 -0.630460033119012       0.669417657628025       0.149212620601982     
 -0.679066967127530      -0.745832927126675       0.124108795404963     
  0.271351435287127      -0.963915997335354       0.454034919197293     
  0.515447384523387      -0.858609023978360       0.872787962566639     
 -0.501743083596704      -0.636127559959226       0.778186721653155     
 -0.248194098192110       -1.00955745137057       -1.45176085478986     
  5.265997812803381E-002   1.75188341036902      -0.425569961722414     
  -1.90395553765438        2.20967333074076       -1.01230008834009     
  -2.08736212470672      -0.574551814734706       0.483780344123703     
   1.62417041553237       -1.74038662603434       -1.52139285985854     
   1.13737005417798       0.169973791373350        1.14397773811555     
 -0.615769652734023      -0.601761673918868       -1.03491380586641     
 -0.952544295077672       0.541272352179667      -0.610902821595459     
  6.444379745150600E-002 -0.125507269281558      -0.142663950819972     
  0.876427991941297       0.436120445871048      -0.202340090353379     
 -0.135931412981915       0.775470031172260       0.434674201072447     
  -1.28966624581269       7.983744255971861E-002 -0.328396604549669     
   1.24595921134715       0.118207578474334       0.506793991852061     
  0.431760448943319       0.159172669120249       0.147885828344341     
  0.112942272654609      -0.194504583139652       0.838221183214906     
 -0.181556613514065       0.261498708688635      -0.881030425169876     
   2.13058919751254       0.730744473374966       0.768405819084601     
   1.67400589363381      -0.829975751290564      -0.326833307510473     
  0.116519709140723       0.509975224239209       0.736502573486218     
 -0.574889756381153      -0.353384006479598      -0.862110057496828     
  0.386247132103217       0.263653679441653       0.827189533365069     
 -9.950584765540120E-002 -3.521802014144951E-002 -0.398497408028617     
 -0.316344604693045      -0.276430047342149       7.503127211999159E-003
 -0.173629379591582      -4.587145491553517E-002 -0.785607816299631     
  0.289627717926935       0.982734329712440       0.549224507405731     
  0.497711772021897      -0.199754261497663      -0.266825997409237     
  0.355346308708299      -5.795156938754567E-002  0.275810969810226     
  0.154196971985872       -1.56981533874511      -0.518057563733195     
  1.249926258595901E-002 -0.278929045776209      -0.300985315437154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0669659174981        5.22381176064077       0.839020146852538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.60013435767833        14.6441263339204        10.3994973314257     
**************************************************
     Configuration num.    334
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.073404920675830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76494436157158      -2.650389514707233E-003  0.289580258126330     
  4.369443580066028E-012   7.78331113608299       0.144474864603230     
 -1.070983094257826E-012  4.748820536001811E-012   7.98864944573040     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.361931206525076        3.10863910257297        2.68051849332806     
   4.41749737044711        2.90226114842496        6.83106027639854     
  0.393133652837123        6.90256271191837        2.44871904341523     
   4.15985084290386        6.76503008921849        6.80912647885401     
   4.08323712486991        6.68257469540426        2.62236971309137     
  0.341088331185052        6.95194089353737        6.41030196820640     
   4.20564495426345        2.84684447094230        2.85785904967862     
  0.508064842763511        3.13985315760812        6.63800376075388     
   6.15144190317419       0.994525672722249       0.745006261619970     
   2.31605474102733        1.04593664681167        4.53278570609917     
   2.34044159234928        1.03984606200129       0.539290927972880     
   6.22320364161596       0.903359936160623        4.65411016551873     
   6.19367964407270        4.84754590002083       0.808611675698356     
   2.27760648457182        4.86902746837363        4.72928813678606     
   2.32205316794473        4.84827411345949       0.750327489699430     
   6.23960050515340        4.84193697534583        4.85971240487312     
   6.44240536731572        1.00982220690082        2.70817094089125     
   2.73164704703885       0.776351938381987        6.48431175201303     
   1.92242511377656        1.40166604468562        2.39201455637286     
   6.00627025229173       0.737082133309490        6.78549695980119     
  0.450922247595786       0.770661530966961       0.110146866059541     
   4.39575860461000       0.697843503689857        4.32123783118177     
   4.25268803628316        1.35226637253908       0.953653230333997     
  0.396436831128176        1.35064360689116        4.79412397877532     
   2.50306842484617        4.67831929056555        2.78999623521543     
   6.40324582071252        4.92647142562901        6.85510540963405     
   6.06700515333330        4.58935810457305        2.80237043927221     
   2.30682603764036        4.99899166022800        6.76225404938837     
   4.24101782723124        5.01758266689483       0.634395997399642     
  0.342087261093701        4.67609824562879        4.68756843250905     
  0.381837464766537        5.02267774949962       0.804123764986561     
   4.28648255224946        5.36777587864163        4.88487201749352     
   2.21330923134518        2.93002011860712       0.449894422380543     
   5.80701481465176        2.87648650998942        4.88724714534335     
   2.42510069344585        6.86971585337086       0.917140076921032     
   6.57863338406464        6.80220028323606        4.79973517397475     
   5.98744195670754        6.81214844842318       0.974755712333467     
   2.05521715374317        6.78867990087496        4.35056955536714     
   2.76234768934422        2.95483507027493        5.01305902972740     
   6.55945986061198        2.94169058069737       0.798570512170446     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.749110962166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652352180864503      -0.220323741085214      -0.340360704710293     
 -0.466013549168385       5.198541171389618E-002  9.479434672390822E-003
 -0.352614797975134       0.314811331626672       0.146980982380969     
  0.889055609756161      -0.118112819845993      -2.765608950934776E-002
  0.910264320679170       0.204237945881027        1.19529759138707     
  0.292211083699834      -0.246920395256992       0.561782303947017     
  0.439220865837539       0.344835224719339       0.209967383308449     
 -0.196501757100156      -0.868699223820268       0.116769314547720     
   1.62667496486442      -0.182652671061745       0.154385018531945     
   1.22813855355491      -0.920419095718288      -5.544768031814441E-002
 -0.515083927460025      -1.232904750305575E-003 -0.758298131781872     
  0.359248170436126        1.15795777798889       0.879701703596446     
  0.179238185732507       0.804242410639378       0.950236897379054     
   1.57796065705332       0.349999878051432       0.298389579045476     
 -0.177352146497107       0.194553162517187      -0.669895369366347     
  -2.10844222567389       0.521145759458391      -0.532218069625152     
  0.525612895702544       0.308106124758788       0.325786949273565     
 -0.767772705887315       0.471952135886622       0.468480681547867     
  0.519879050477111       -1.17139104799120        2.07076963479832     
 -0.259908856799390       0.453544840564742      -0.894484870928968     
 -0.777685176408373       8.144410649448278E-002  0.199738434088506     
  -2.31911455728185      -0.216709830162174      -0.328562249418281     
  0.186068501752472      -0.573382361790331      -0.277721224900457     
  3.830627443117697E-002  4.842999831701286E-002 -0.176397366145907     
 -0.335260332115151      -0.344647148364819      -0.825998269782166     
 -0.165902912787756      -2.846877186057762E-002 -0.246850817850256     
 -0.223193323129274       0.498297509000532       0.717586557889762     
 -0.531903156968893       0.467654379721098      -0.392666162965030     
  0.464295673134382       -1.32132249191567       0.180225838684315     
   1.40331046488765      -0.720146623522684      -0.604222596692309     
 -9.101733843207513E-002  3.281499726038149E-002  4.075730640689565E-002
 -0.141338048792526      -0.930554593457462      -0.475917154208561     
  0.128904199587082       0.972032655867957      -0.302002439866356     
  0.610872511781364       0.319050507841708      -0.252457809852378     
 -2.524171054291658E-002 -0.290452063451424      -0.115522333883334     
  0.240436533822645      -0.369854054125369      -0.484052885591639     
  0.192344697100773       0.266892874194799       0.133712844193605     
 -0.364759709006122        1.33106217177931       0.194349600030595     
 -0.796240262133240       2.748167868221500E-002 -0.500978163199619     
 -0.543085705744262      -0.704989569877940      -0.605534483480064     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.02744089625489       -11.3750203895450       -32.1124406800811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.76591597606223       -9.49223049142165       -19.9428326596917     
**************************************************
     Configuration num.    335
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.073404920675830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76260652700403       3.357256767999562E-003  0.291055322323407     
  4.591117534107873E-012   7.78416963893420       0.140055445639937     
 -1.094049435133006E-012  4.739082617550494E-012   7.98423338760612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.355248285468847        3.09335610776181        2.68042153681055     
   4.41603077171659        2.90003756157939        6.83081144138248     
  0.365782399283140        6.89292480584211        2.45250899593394     
   4.16936998022758        6.76339688734149        6.81929957560129     
   4.06229678747539        6.67474178362743        2.62308418577107     
  0.326909740696586        6.94142470283237        6.40644572158969     
   4.18645219824975        2.84281241065041        2.84039938665049     
  0.515641452724913        3.13313613344239        6.63960996433696     
   6.15372862080680       0.992461652645004       0.761486234884025     
   2.31038318641218        1.05270169598248        4.52657088337316     
   2.33328270274177        1.02907558257348       0.551849584176919     
   6.22655767253887       0.909702155691424        4.63519580325925     
   6.17570027208697        4.87106874974029       0.801279089558919     
   2.28323263131454        4.85884079519200        4.72674354657246     
   2.34124038612595        4.85601853011062       0.751663216906112     
   6.24581328845386        4.81942888927676        4.85150793891139     
   6.46615636178046        1.02171514779207        2.74809395740857     
   2.72065242281278       0.773900076364596        6.48859151390971     
   1.94130851775947        1.40257364963614        2.36785146089704     
   5.96424242273407       0.763405194010025        6.76186219484716     
  0.472574500504767       0.775551026450443       0.121238345293026     
   4.41525639604240       0.722323237080606        4.28493181224284     
   4.25039633594260        1.36421134609684       0.929344723474054     
  0.412584446896109        1.30438731398631        4.77614086870316     
   2.52463803970590        4.61977796845392        2.76365016318494     
   6.44353207413283        4.95259922882700        6.82132170268420     
   6.10503605770064        4.56903005404349        2.77508268181865     
   2.31292788086559        4.99540533145831        6.75699751761760     
   4.25037043823722        4.98218060461621       0.617975580447502     
  0.337584026404176        4.66297113295219        4.71453303336479     
  0.359103782790665        5.06798058391808       0.830472296143905     
   4.30567244023014        5.41302582147239        4.84475201448939     
   2.21410838659031        2.93437727837783       0.442758680901079     
   5.79482958241282        2.91236910947184        4.91544686900006     
   2.41163632314599        6.87775027898223       0.881228369415246     
   6.58444833422425        6.81712947047304        4.81982279028625     
   5.99252421878145        6.79616684274772       0.936090345849383     
   2.09059965448737        6.80051648207976        4.35287576383170     
   2.75084902821592        2.91632306651103        4.98937931507707     
   6.53520078041493        2.95911053617764       0.811273071718281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.595853510600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.488292317566711      -8.503713468316997E-002 -0.476618823880208     
 -0.584708785566650      -3.954404438796093E-002  0.177843983674588     
 -0.161471731779386       0.251861296840798       0.142011782638212     
  0.798554557122242      -2.766281961519362E-002 -0.197951975433014     
  0.918794212300756       0.226437226850475        1.08512698715893     
  0.437543169420162      -0.178786833941652       0.718387128886176     
  0.678946628902023       0.294706633836238       0.117937879639050     
 -0.252031237715130      -0.907446877596936       0.256485621181400     
   1.57750415803837      -0.112100197560569      -0.218141550545778     
   1.34931222741287       -1.31514039599936       0.216798718027171     
 -0.162635861032785       0.303195969737074       -1.25013098141982     
  0.309555335431918        1.17296625092951        1.82701361009004     
  0.863089420738446       6.741576533353442E-002  0.730122990575562     
   1.96144406331596       0.680280252942148       0.185343541221237     
  -1.04480844744474       0.149371588911008      -0.714712980106890     
  -2.65695360582930        1.43793846261032      -0.838526541594006     
  0.588277510536985       0.301202453017767      -0.707617547923013     
 -0.698712811140474       0.403805466422894       0.164460714103497     
  0.349312831895884       -1.09481648709410        2.68268837640091     
 -3.075196114232953E-002  0.465844237769485      -0.460846514427492     
  -1.25180294167662       9.946451998506466E-002  0.169579754542117     
  -2.39067295297922      -0.265438204257093      -0.223283071114720     
  0.198609738930944      -0.703211065083999      -0.164847236076287     
 -0.370362489402874       0.290935375814228      -0.162859776794272     
 -0.521505738531831       2.891291023573954E-002 -0.295491356221010     
 -0.496512211804418      -0.124736891679812       0.446382491464256     
 -0.425036496863267       0.637144183370408       0.994474702212142     
 -0.492287001816541       0.442725920471712      -0.663351717190659     
  0.360203624320005       -1.05511240231714       2.384099112634130E-002
   1.83116205096762      -0.740585505059398      -0.833764389370342     
  0.439783681181376      -0.173375787057191      -9.356005693647848E-002
 -0.239761662031296       -1.31864520756173      -0.344643816058181     
  6.668589742408813E-002  0.888722214313622      -0.347811798276770     
  0.762801931396581      -0.331879361918385      -0.522766966688427     
  0.192392374276267      -0.666635024701378       0.145296928186827     
  0.225272991006959      -0.464001641347544      -0.686291835400651     
  5.539252983573606E-002  0.761503722828167       0.326462444786600     
 -0.517024163303186       0.880498993008871       6.898524601270493E-002
 -0.697292523303730       0.574961403000729      -0.506874543000046     
 -0.483363774046700      -0.756196285360052      -0.767347951610708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.5241279211953       -1.79583950510537       -25.2451916343255     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.91943965095199       -9.41768972775487       -22.0314360109128     
**************************************************
     Configuration num.    336
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.073404920675830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75382035338896       4.335018730774748E-002  0.267284956924707     
  4.617297765348962E-012   7.79271061222278       9.086556636601389E-002
 -1.086119386818221E-012  4.689513453732368E-012   7.94817024553992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.319080771985974        2.99007950487218        2.63131896525090     
   4.36939099170106        2.86440384191820        6.80178908404506     
  0.218910601415225        6.83363277247506        2.47665165623084     
   4.26309760022840        6.77982774990606        6.81496454099334     
   3.98986020960833        6.64224310969690        2.62234480077283     
  0.287925040867627        6.87584645890243        6.39157929724124     
   4.12618184859805        2.83922961338355        2.70455649352046     
  0.540612405821743        3.05283478153617        6.65408662508856     
   6.22618916885947       0.986937271252112       0.809591368218371     
   2.33936615303008        1.00980526738975        4.49365698322381     
   2.29941813944452       0.984470429835014       0.558963427018611     
   6.22522840000347        1.00322185563740        4.60794406978540     
   6.15427755849310        4.97776167094593       0.742855791000855     
   2.40765217695000        4.83448771000960        4.67739642585412     
   2.37209257990090        4.91238392381944       0.676918569243044     
   6.22170595434849        4.79999077557947        4.74167148488677     
   6.69826613226491        1.13426622240369        2.62672154732038     
   2.51719073796361       0.840539962487157        6.50479427812579     
   2.12910140794560        1.13655929479736        2.66854271509574     
   5.78592047112152       0.984641518918234        6.55790092737017     
  0.302572278658445       0.840734428295269       0.232857950334054     
   4.17622021146095       0.788546329610659        4.00775756580912     
   4.25867471827925        1.21526051852011       0.822682035448963     
  0.349283236497977        1.21348967555772        4.69231149236468     
   2.44381573002130        4.48163527762523        2.61755258341834     
   6.48291815879086        5.01730269467107        6.75683952663422     
   6.15394146338913        4.68201308356083        2.81317774574006     
   2.23776026052844        5.13697142398910        6.57874643567635     
   4.26812178547443        4.61189845962119       0.464194142861387     
  0.517307862795873        4.44806232704947        4.55121197690510     
  0.440753187894441        5.13164749841216       0.825956746886572     
   4.35356086981331        5.24441707081647        4.56915840255518     
   2.20695936468561        2.96562526303639       0.351459742287376     
   5.89822445707941        2.86669987655789        4.82391370372631     
   2.46657932902646        6.82609267898277       0.721575441595157     
   6.61191457907129        6.78569969018817        4.65341076610071     
   5.97923133047633        6.91173961475092       0.779594621806863     
   2.09379763047143        6.85148226772489        4.34643595763895     
   2.58916900744498        2.97955790302917        4.77344327093472     
   6.31608683815016        2.94951718230080       0.618827979088275     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.626088593377     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.633875611782783       0.333830497615718      -0.629716601566158     
 -0.454230610385501      -0.221113827803857      -0.507425686857442     
   1.09812303932481      -0.145028975294974       0.205578047492555     
 -1.829721488474115E-002  0.319725300999979      -0.857290400591059     
  0.763914626602041       0.581037124443328       0.368261678380118     
  0.697733098365775       0.199105101976843       0.115470463483515     
   1.11239088442939       0.164853621436811      -0.316894637752747     
 -0.814221180958687      -0.337784367429769      -0.671459731391529     
  -1.49998283299298        1.39513305001247       -2.01676991897570     
 -0.848881873021261      -0.528400876128200        2.12637748881230     
 -3.698288286691119E-002  0.340690457355153       0.223997813105869     
  -1.08452574097738      -0.823259997689765       0.178299932705540     
   1.58455709699456       -1.65068208986632        1.05976731837609     
 -0.448662598290244        1.65616935745890       -1.23339352896552     
  -1.24664635044994       -1.21677661455078      -0.862334824634168     
  0.922227582750019        1.06185297378206       0.512985608514732     
 -0.833354608964783      -0.371577730009418        1.57142043485898     
  0.112672117102350      -0.152759869942691       0.293333289313838     
 -0.846054746542231       0.469600810520882       -3.29881279975609     
  0.461070936024858       -1.15687771898287       0.272586057708189     
   2.10003139327126      -0.235873152458492      -0.471388429761864     
   2.19448106125315      -0.257050334624621        1.00897038008411     
 -0.560656020939070      -0.356613177941383       0.209518709808328     
  0.443419963707026       0.311486595391485       0.569264928277366     
 -0.103198176091914        1.05175208709921       0.151523800323985     
 -0.614606811937748      -0.132089044990119      -0.225038060292380     
 -0.226299504093843       0.224225643373552       -1.28711674944407     
  5.708013798488345E-002  0.123053361781057       0.570705129389741     
  0.296199332718881       0.903052767353363       0.403962966094856     
  -1.31928431470577       0.416283036655802      -1.719283906454129E-002
 -0.933984560708163      -0.434116196032381      -0.545494339597700     
 -0.762689868320973      -0.232099703753951        1.14952759722773     
  5.982924814147508E-002 -0.358002327332568       0.467380099564612     
 -0.209474122978180       0.921696585669617      -0.452463371179893     
  0.311237075031581       0.524271595792811       0.481993891725035     
 -0.722082345657674       0.268901836987139       0.254700296651671     
 -0.159854405877649      -0.826153686815143       0.503142926799389     
 -0.259182110981653      -0.638497273069207       5.766520123605896E-002
  0.811747885592501       -1.64390183463312       0.523151694777669     
  0.343367099404593       0.453138111044083       0.112088232701029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.6469949214586        23.7652561150837      -0.711061599624838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.68537007607032       -5.93001285928178       -16.7054896607384     
**************************************************
     Configuration num.    337
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.073404920675830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85603080275466      -0.150393541282579       6.424396916725837E-002
  4.615724321342091E-012   7.82283403987022      -5.537771378087344E-002
 -3.582868868492852E-013  4.056578175415021E-012   7.84310970645985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.806768819666902        2.40927479751651        2.17709120913412     
   4.69301468036890        2.06075495991097        6.18296480385551     
  0.559974840771448        6.27132285274527        2.03917047729334     
   4.40799331504889        6.04365142989767        5.93159355468076     
   4.39401192654587        6.04950343861421        2.11452692724351     
  0.536466850518023        6.22884183301023        6.09498790357112     
   4.64759209716514        2.45270720150127        2.30589286972738     
  0.499865658801047        2.13751528757320        5.92254064816991     
   6.46256533333283       0.257058746444981       0.217941599729603     
   2.51386619468603       0.380756661126540        4.12010371456672     
   2.57027764625357       0.437484138892513       0.247135233271477     
   6.36830252275893       0.214143804337377        3.84760158493984     
   6.58126462385196        4.11169285490545       0.230311773275412     
   2.50293800324804        4.28428231900697        4.18909101215817     
   2.56855066217360        4.28902889358445       0.174587489687396     
   6.50173111755257        4.19339202519367        4.10777777984076     
   6.59775376854828        7.66040671160780        1.94977748621759     
   2.83702576315389       0.180455653237287        6.09112588079819     
   2.37181523377768       0.680449410923762        2.16355851806688     
   6.39542710520355       0.542758940086828        6.09839446110186     
  0.649025405213774       0.346760971565242       2.646874977689345E-002
   4.53578948403055       0.630826555915873        3.80779931892340     
   4.51704136738837       0.452820536515566       0.485022161299611     
  0.590074523160946       0.180934751755130        4.24078547680553     
   2.78690611371035        4.08718731715571        2.12536081646516     
   6.47609092126132        3.83564100578051        6.11089210376722     
   6.13857526265683        4.48638303576317        2.13368077865236     
   2.34956300408460        4.49520290167660        6.11751214657642     
   4.47311106277262        4.08196788813471       0.128406135490147     
  0.549652766347598        4.43517803250524        3.94306427844879     
  0.511806842120497        4.66466183472410       0.172840732752605     
   4.40965690490967        4.18635931420223        4.32545460910893     
   2.19402901603311        2.37777009320422       0.105555991108580     
   6.59793141223896        2.13412257960448        3.84085185086317     
   2.66165981849091        6.31587495966338       0.364839787085073     
   6.26103875196824        6.15140791622472        4.22071845279965     
   6.20314958847964        6.14698385698626        7.63574482744358     
   2.62471399006650        6.28107735687962        4.04576697170842     
   2.30190608108938        2.32130311454130        4.23009083135198     
   6.81296704397360        2.21997989117951       0.581789029000771     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.505533271880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.680608791912984       0.267977560191036      -3.329376187994795E-002
  -1.13249622881582       0.959993605748562      -0.365506087759487     
  0.649464827276119       5.020785804035981E-002  0.469120269804235     
  0.435636636717041       0.339259892391110       0.862560691890278     
  1.858610526121775E-002  0.838524887017343      -0.185316208109863     
 -0.206754140223381       0.486779223913232      -0.546254048891478     
 -0.586566340070964      -8.799171136311464E-002 -0.959349498401230     
  5.094341506256245E-002  0.422352962565801       0.501015466994807     
  0.236944126342054       0.332812620265093      -0.873346939556379     
   1.04328743352104       0.266751070106272      -0.293483813671888     
  0.308543069770954      -9.782273623323902E-002 -0.564437771811997     
   2.00008250555592      -7.440946667283395E-002   2.20469811779801     
  -3.28370712068317       0.910763035189986      -0.688173841082234     
 -0.545000468727810      -5.713360307308361E-002 -0.896353120066386     
 -0.987483837986406       2.816963448811750E-003 -8.938078625804660E-002
  -1.18585354201013      -0.295771528036648       0.272069144900808     
  6.181427430041217E-002 -0.175471204319383        1.88265324856607     
 -0.176309546318533       0.317469937051377       6.871190162460239E-002
 -3.675219444674408E-003 -0.770410930163223       0.470158822652181     
  1.578771164917885E-002 -0.484830473686665      -0.787471923699644     
  -1.18450350997101      -0.799708118600735      -0.341401074539280     
  -1.58983909970479      -0.701959446074971       0.684160119948851     
  0.437479692048538       0.602610548979177      -0.340949400283401     
 -0.855062197961402      -0.181060804559599      -8.823405948464533E-002
 -0.544382733801454       0.272161283313861        1.07647818475193     
  0.704053036321800      -4.866846817406086E-002 -0.243627515007734     
   1.34967651659658      -0.284675000509931       0.262500602251653     
 -0.144058921119913       2.045077365999443E-003 -0.653292010740110     
  0.794285287900274      -0.514641325069958      -0.331982014493442     
  0.268228900882725       4.775463698170149E-002 -0.309094598960606     
   1.98375340189956      -0.255215950993356       0.803298304061418     
   1.19378741444039      -0.663043025987022      -0.175965772937664     
  0.502018018667223       0.297353569115366      -0.714552518927121     
  0.627369193543595        1.43002056725856       1.338855997765201E-002
 -0.110942281826707      -0.829135897494493       0.111185041507917     
 -3.423728106594835E-002 -0.546008508063094       0.332034822782678     
  0.472997637382464      -0.326180839938398      -5.663979756200421E-002
  0.312654072554046      -0.794267747168963      -0.703412795981221     
  0.278592057247926       0.414986536317609       0.400629074150054     
 -0.484033647570192      -0.274094770920573      -0.176327085858604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.95628531815064      -0.879925976870375        8.72273110317264     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.23718995504924        1.29402958807465       0.140424137878133     
**************************************************
     Configuration num.    338
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.093889959463561E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85724280840544      -0.150420626951110       6.879520707050704E-002
  4.560689988425317E-012   7.82511856700826      -5.371320206100647E-002
 -3.596064020148104E-013  4.061086923610790E-012   7.85127308731016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.809210106746536        2.40480367570997        2.17183704573824     
   4.67764117383033        2.07267367821430        6.19318827738001     
  0.565733997398918        6.26039342139600        2.03303288899456     
   4.41248721377273        6.04884893926723        5.92726325649482     
   4.40558820278720        6.04651827814785        2.12899260666815     
  0.548420555566609        6.23916542853607        6.11375649137074     
   4.64661095946110        2.44064605100561        2.31144255646700     
  0.505786179461293        2.12640974481712        5.93230526385632     
   6.46950184011042       0.255891718652472       0.230270879790943     
   2.51943830095845       0.380432321591983        4.11665909815407     
   2.58107765494191       0.437290964630936       0.257163276340455     
   6.37421856758479       0.216740688665358        3.85920624665926     
   6.58776769233544        4.11817413333204       0.246651007474650     
   2.49633336432988        4.29247073426879        4.19020022330286     
   2.55805467232986        4.28366618539394       0.166604823428647     
   6.50864457429445        4.18330131411581        4.11641587310406     
   6.58104589995991        7.64890548689188        1.95199420240329     
   2.85776631913447       0.201653214616326        6.11690573895221     
   2.38829946102660       0.680521658248079        2.18252635476088     
   6.42010194111678       0.571421575159745        6.12797575495671     
  0.678533160729281       0.317778119261687       3.909262163474023E-002
   4.58362393827054       0.653917597304483        3.79838785965711     
   4.52917531264847       0.480725669063476       0.489327990778126     
  0.610760806029879       0.174732472304646        4.16472374564745     
   2.85280370303912        4.10366607066099        2.11946544974482     
   6.45087243284703        3.84141273437030        6.12341589616303     
   6.13992749864050        4.50166576385191        2.13015107816448     
   2.33274665158888        4.49486985854855        6.12357778405663     
   4.50182866895903        4.07498997634499       0.130987610609200     
  0.554235664299479        4.37804344741231        3.90942114514950     
  0.511970488854954        4.66573881335950       0.179933703327888     
   4.45210026855816        4.17856394772804        4.30841203466213     
   2.19155095466793        2.38505027257728       0.104951977004907     
   6.56647685366324        2.15118661045816        3.83573236961244     
   2.63669826359650        6.32781146071041       0.414985640010741     
   6.20745142759621        6.15333054413210        4.20135415679554     
   6.16065826806537        6.17059002543224        7.64838254141325     
   2.60919583006231        6.28155215997498        4.08970449417203     
   2.27390464342701        2.31698668329090        4.21969757964485     
   6.77347694292247        2.22504018710011       0.592459436092681     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.190032352806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.713293217623851       0.235596057311696      -6.246540846039323E-003
 -0.953271875636794       0.948192238261283      -0.337548861801253     
  0.572773512889468       0.174746824398252       0.568784137244586     
  0.360361018372119       0.186276079879741       0.883490385771661     
 -4.869730887738771E-002  0.863564380809275      -0.218541777349906     
 -0.239732607126519       0.449542141792158      -0.590846216908328     
 -0.550995297199059       0.187998875664256       -1.15781260101674     
  9.840202256649982E-002  0.534363137725967       0.433730222753454     
  3.570401765384849E-002  0.562551106486651       -1.05700242723202     
   1.33929243229708       0.255170810749234      -0.110128941610173     
  0.566401527311531      -2.125315239654740E-002 -0.404396306538805     
   2.61574724312796      -6.485371542378482E-002   1.83467489704982     
  -3.65584043476743       0.754461583088375      -0.933491145600088     
  0.128790566739604      -0.246279903313209      -0.975677673094319     
 -0.289364404910584       0.251236428077431       0.282912859371564     
  -1.35978362359403      -0.171587576211377       0.144717917991028     
  0.175261798352920      -0.236656248477895        2.25359066739842     
 -0.265170539066357       0.232169516969106      -0.154034483907176     
  0.109379439394086      -0.691263483576425       0.138288329510101     
 -4.531947956942375E-002 -0.558461424197673      -0.971081824113936     
  -1.66032639476147      -0.635913767824722      -0.373601748942107     
  -2.63410520650153      -0.934562410254393       0.953791702981729     
  0.363722012408748       0.510647932410194      -0.386223905800954     
  -1.25146922618542      -0.199377921679257       0.241931532912805     
 -0.917884922837425       0.218637983862635        1.06845618262319     
  0.928926826147100       3.243996364278366E-002 -0.247614744882218     
   1.55348592200951      -0.393530408097497       0.424266998209171     
 -0.113932103175252      -1.302419255772169E-002 -0.726946142604293     
  0.117572643372982      -0.423659162743365      -0.440812667869641     
  0.355475804384011       0.300855579780239      -0.212334488619782     
   2.12457659057640      -0.226619903472043       0.700439369750196     
  0.239096560487471      -0.606394265915000      -4.876038969037009E-002
  0.430841515033383       6.385520944668900E-002 -0.692179265541236     
  0.938113244127734        1.27458571984246       0.111537148740303     
  9.218068895083165E-003 -0.955803769940142      -7.045887767457973E-002
  0.281750937644747      -0.543959474278535       0.447635622119575     
  0.744897757285486      -0.513966743459227      -1.894365382233980E-002
  0.382733183297478      -0.799830089175823      -0.711809471160631     
  0.373322183248239       0.522774393345124       0.449296444079411     
 -0.144375462348719      -0.322736872764715      -9.012264513378498E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.49470149173930        1.23832976605143        7.13985090192115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.45940441477400      -9.021480103174064E-002  0.838059710321521     
**************************************************
     Configuration num.    339
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.093889959463561E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85954322265516      -0.148795617382046       7.366921239428610E-002
  4.544641034589393E-012   7.82756143992750      -5.394216412812831E-002
 -3.619777400809827E-013  4.070030901442417E-012   7.85889707783685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.809897534468277        2.40091698990371        2.16633396334679     
   4.66041298148887        2.08891829308479        6.20277535332666     
  0.573262471741666        6.25019519595434        2.02861246469310     
   4.41843187835368        6.05628848426869        5.92316159698374     
   4.41791214534959        6.04646140860114        2.14313311878021     
  0.559894346458468        6.25047407327334        6.13044092084658     
   4.64458506319197        2.43026664783210        2.31270609002096     
  0.511366661584074        2.11686602582891        5.94304034789198     
   6.47761299479102       0.256481609525760       0.240364510737012     
   2.52873365556892       0.381097187021167        4.11236301142962     
   2.59286104004882       0.437895733131641       0.265432670961972     
   6.38639083365013       0.220665801847157        3.87449639432182     
   6.58569980229049        4.12774116672208       0.260557189330986     
   2.49071037128614        4.29956546414673        4.18740231360670     
   2.54748305206613        4.28090874291198       0.158449206716889     
   6.51328662074899        4.17433519842513        4.12418606069969     
   6.56950503407089        7.63486978443468        1.98051556190121     
   2.87822701355305       0.224353826787925        6.14201349970188     
   2.40368394450898       0.669158112622309        2.19947457387507     
   6.44084551939970       0.592555270883916        6.15086543951548     
  0.683410266850218       0.279883776028145       4.658993095927771E-002
   4.59542170624744       0.664359642214035        3.80082500625795     
   4.54733495835139       0.515999948168812       0.491043914360311     
  0.614362601030203       0.166901718658235        4.09388740555742     
   2.90233873867692        4.12763515124175        2.12885961388257     
   6.44372386721233        3.84611560348378        6.12839316639824     
   6.16721806789825        4.51183405105170        2.13494000668043     
   2.31531248484173        4.49843707738131        6.12110715711635     
   4.53578320891743        4.06436130043864       0.126082573408720     
  0.559504142547445        4.32556846670484        3.86970263930143     
  0.538451074446261        4.66374990232882       0.197311170283633     
   4.50113722767288        4.16295214213215        4.28594726438486     
   2.19653377312767        2.39349943409162       9.099097701071490E-002
   6.55104390334607        2.19024702633323        3.83285681204940     
   2.61227331849485        6.32711349986407       0.463832803995190     
   6.16125155847580        6.15096751667995        4.18653203432830     
   6.13077269046871        6.18898626232487        7.66045764815873     
   2.60013604921681        6.26949093903577        4.12198908006469     
   2.25393124975890        2.32329857553793        4.21348632597450     
   6.73025786879708        2.22882416946163       0.604007297095686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.193638574743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.721713109265086       0.152729364933299      -4.046046686260453E-002
 -0.738902048586631       0.882850818758964      -0.322674046673951     
  0.499237914343510       0.269297351165656       0.659419461818665     
  0.292844009239864       6.973368707417135E-002  0.872126987740615     
 -1.981904504317734E-002  0.859812715021958      -0.256848351917242     
 -0.281676731528524       0.374041034911111      -0.594442196100582     
 -0.494188443712065       0.351734231242522       -1.23833707329250     
  0.156072086231004       0.634740062489398       0.376854611875383     
 -8.293382980975078E-002  0.566552655340351      -0.687579916011102     
   1.27584224983562       9.804170087418497E-002  0.143327319014609     
  0.575235526708168      -0.111024872710675      -0.285063957302500     
   2.51544815384684       0.197745455322562        1.81442029133440     
  -3.17971920167415       0.645914815226721       -1.16332703560296     
  0.639048399633711      -0.427664509103439       -1.06015584690729     
  0.366547652177441       0.529845173746022       0.613733825635205     
  -1.26238493160471      -4.203455872521648E-002  0.105696610891932     
  0.191377563049414      -0.142157586895375        1.57246300239482     
 -0.376839615721754       0.111825483272826      -0.342314168883047     
  0.137274376634944      -0.540868913662955      -0.238933111621777     
 -0.146147134415093      -0.592034173272844       -1.04472307383250     
  -1.58861443716986      -0.381499594488579      -0.352306765504652     
  -2.64816261822335       -1.05547544244896        1.13314733394314     
  6.877325332409887E-002  0.371983936573850      -0.383053139581669     
  -1.31285295344202      -0.163595221571606       0.532414138198090     
  -1.20646604219484       8.001750271291361E-002  0.757058812374180     
   1.09224181932532       0.141219427246276      -0.206531374564235     
   1.49553722038084      -0.375320714501305       0.446005584544772     
 -5.559838333300530E-002 -6.059017429491855E-002 -0.584467931025606     
 -0.434052966259246      -0.324256275426210      -0.453489509071552     
  0.447494791049457       0.581599560060894      -6.698379988211252E-002
   1.39527172202322      -0.380000217514616       0.546900740584957     
 -0.657072374736254      -0.506174923090107       0.142944307224803     
  0.317952033990858      -0.312872136133035      -0.565828462589266     
   1.00393896138264       0.569200954767095       0.149165895353722     
  0.232209950962132      -0.787582512903566      -0.269145950755003     
  0.524650733435302      -0.290876537477820       0.521655266452448     
  0.938532995811391      -0.618757946142940       4.411819997962916E-002
  0.368360168329846      -0.416114209161251      -0.696000524945651     
  0.465488938384935       0.319491379204513       0.447644633664419     
  0.202140074433187      -0.280885047285831      -3.033155878568681E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.712995364823973      -0.227906946963747        2.96528387061154     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.38767696650535        1.55151665437673      -0.890451290775582     
**************************************************
     Configuration num.    340
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.093889959463561E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87637741314117       1.120092661389268E-002  0.196075795639283     
  4.443569773535351E-012   7.77665327220617       3.353800013781052E-002
 -3.496715296040848E-013  4.096115493357257E-012   7.92931521088278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.618241701516509        2.36041453058161        2.02988760615077     
   4.34992693532453        2.46872064796946        6.27814964150615     
  0.738001669734536        6.21255302502530        2.22633820307678     
   4.50052340792798        6.22464204318863        6.20167456340869     
   4.61987511319999        6.22576491568404        2.38726052176954     
  0.562514134939984        6.23884982006179        6.18170550401561     
   4.59782253112818        2.31176583914419        2.21947419651942     
  0.600092748706316        2.22573914373830        6.28829250309586     
   6.46118369423428       0.383085209150376       0.380710417794098     
   2.64549371563544       0.347586919703167        4.21919921013029     
   2.64244165795248       0.337148503844644       0.170187557256347     
   6.58815701825869       0.295030307443324        4.44817242881372     
   6.45307919897143        4.28642367801501       0.304462847441974     
   2.53508228484501        4.17178347005193        4.18699764646145     
   2.54330017079966        4.31210393147111       0.181584245805770     
   6.56799520118048        4.19915670264914        4.36635085843830     
   6.45802450408653       0.201001095714927        2.47754833043074     
   2.44314187553566       9.970981795772476E-003   6.18025772490579     
   2.70717501982328       0.657316372216596        2.17825626860767     
   6.49644929491035       0.678867789289746        6.40083153144885     
  0.594906733789585       0.241925778870610       0.318396673098421     
   4.52202987865214       0.440319798179420        4.35123054435607     
   4.53871155837821       0.674912451439555       0.200857223084229     
  0.578280924502073       0.102526477701379        4.41997357032671     
   2.70102125105099        3.86033311651986        2.24918173674725     
   6.69986679290225        4.01294639777311        6.34125981783159     
   5.98583474971762        4.45424411305960        2.36551700291659     
   2.49346539901889        4.48616055007365        6.12647416318844     
   4.54829073522495        4.21082452447474        8.04604067561786     
  0.669805072919203        4.56826867878502        4.07157200352370     
  0.629172960658310        4.41968690695905       0.370813939417916     
   4.63692945890478        4.06928508360592        4.47141025871832     
   2.41995782160120        2.32714088518151        7.98563537139275     
   6.70888055867492        2.28475900822974        4.07672608254884     
   3.07241210963631        6.22458021140867       0.261413925349895     
   6.58311738240489        6.21574654811938        4.78171565828491     
   6.33655681675966        6.23987321620987        8.03295970404094     
   2.91809610448021        6.12515042613022        3.85929118122290     
   2.39571263355854        2.21459247637530        4.41909919448032     
   6.73971321933654        2.39089029726959       0.467755036054041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.506592143287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.356906067478133      -0.402760140208851       0.358191034982797     
  0.721338735917157      -0.615746804663113      -0.250526631042005     
 -0.148800312669433       0.453900695177234       5.155665584836693E-002
  5.381069897512868E-002 -0.306799380737071      -0.192330861922967     
  5.018906659420694E-002  0.828039748873178       -1.04025230948832     
 -0.102071718865336      -0.885625957466992       0.570153909996750     
  0.259085855752571       7.573513700066044E-002  0.427515963941368     
 -0.264875171553083       9.681998928317849E-003 -0.477821050317475     
  0.388889488948902      -0.249889972824183       0.346746499323077     
  -1.50403590081577      -0.911663357920736      -0.566903513943822     
 -0.668039109771006       0.452288687271373        1.16090251321928     
  -1.46307458790285        2.11851140731979      -0.896333551017192     
  0.547214530197501        1.05388175792304        1.15015223454820     
   1.34789846247898       0.509128173166222      -0.264328487821840     
   1.51819327345012      -0.336319515703873       0.854675173118880     
 -0.530200280221295       0.660938930455349      -0.212427762072295     
  0.375763357021473      -0.441373419479179      -0.989054309198170     
  0.476125337771501       0.496923259152991      -0.305635542865210     
 -0.490162896396713      -0.539435229674180       0.422578492009431     
  0.144524111897900       0.206087586124843      -0.729772786159177     
  0.285615407321006      -0.303894078462991      -0.103731252404055     
   1.13931693586849       0.127287363872141       0.236721712580398     
  0.409299280509528      -7.105550294503153E-003  0.129889141705695     
   1.78193355111721       0.518202380266498       -1.06403994758137     
 -0.338353250442477       0.633972621989546      -0.620451955935412     
  0.450799122996849      -0.184507122952354      -0.831582098687157     
   2.22859588397852       -1.03269789925941      -0.371628689701759     
 -0.225173278620271       6.162451764525077E-002  0.550027971447085     
 -0.407100608623131      -0.712953619317560      -0.266058239648654     
 -0.546073850742143      -0.553080781571064      -0.384663338846767     
  -1.07093994542391       0.383786133126267       0.269633856785127     
  -1.01385002959840       1.227605572411307E-002  0.200152565687989     
 -0.321914586143844       2.185245314716914E-002 -0.506292574854856     
  0.332968998231132       0.176501197540725       1.247895204118864E-002
 -0.838309108029976      -4.183373412603709E-002   1.20727593152392     
  -1.08264934354775       -1.65203540200698      -0.437493543686893     
  6.005064399873580E-002  8.583248450073964E-002  0.321949902136983     
  -1.41796052142316       0.129974489586416       0.841340069599759     
 -0.292565402198029        1.11125186613173       0.542221175645475     
 -0.215274769862628      -0.897251986796268       0.848330920876700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1227362286537       -2.22936000583085       -30.8061442267869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.51834240954000       -9.36499753594283       -22.9862109920122     
**************************************************
     Configuration num.    341
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.093889959463561E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87369123224470       2.616056496042298E-002  0.193882980937007     
  4.390912896753809E-012   7.77259343979377       3.942430265448691E-002
 -3.427093493890052E-013  4.099237239071653E-012   7.92725446461883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.610370243998891        2.35096409056474        2.01509203802614     
   4.33853387061339        2.47930361165681        6.26597094730761     
  0.746863036360016        6.22294466305386        2.23784354688183     
   4.50326671179868        6.23467186182702        6.21335195217389     
   4.62985143346611        6.25125166321617        2.39208170852790     
  0.549333831965264        6.21954642022612        6.17266901727189     
   4.60081949251296        2.30484706354293        2.21058316521351     
  0.597830171101274        2.24703545036620        6.30561231371245     
   6.45958188198604       0.395935102048171       0.385903098186802     
   2.64172452123781       0.336783064231040        4.22387927355496     
   2.63028754475612       0.332785136472679       0.158111685177725     
   6.58899851655880       0.306153893502305        4.46327017735722     
   6.46688312050266        4.29327158271045       0.300755590970337     
   2.54195302682186        4.17289940258245        4.18427759587604     
   2.55451810289000        4.31290660500448       0.175783966651365     
   6.57738781312260        4.21192196655938        4.37687449777365     
   6.48877416766600       0.241034650235330        2.46791111833394     
   2.43380237992491        7.77404689705696        6.21188857150599     
   2.72225611238870       0.669497220204743        2.19592178151627     
   6.50988698398806       0.718021746379795        6.35562661136351     
  0.571190300867278       0.236525008860140       0.354004018784569     
   4.54418387217048       0.469261189066432        4.36080370497283     
   4.51181626134484       0.660609148380868       0.179191170361700     
  0.548143077204644       0.105247893656026        4.43385870112970     
   2.69654519686799        3.86220503764435        2.24870595803215     
   6.65170983437456        3.99979378584483        6.31130013512579     
   5.96697518176603        4.43454422060142        2.36432132459288     
   2.50579982989728        4.49167797662158        6.14579984823197     
   4.52801184235243        4.19039170441672        8.04906313272330     
  0.690021374458932        4.54850529111055        4.09353868131006     
  0.584368765773684        4.47936902902523       0.378416214175581     
   4.59189516180631        4.10782847742861        4.46555008329824     
   2.40928393275327        2.31649328542422        7.99187206235737     
   6.68742641362316        2.27853066769370        4.11789084217945     
   3.05147700457604        6.20429017789048       0.284095919022456     
   6.56960114826396        6.23146972876822        4.79291751375689     
   6.33985386852751        6.23165672084527        8.05555102906283     
   2.90517741922623        6.13639312834962        3.85071794966399     
   2.37771920709046        2.21031901520740        4.46002799285954     
   6.72260497485594        2.41338779214446       0.451192479416857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.583904530664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.345397353010763      -0.417851371093017       0.508387879018537     
  0.808900941775739      -0.705628741350914      -0.277027089711559     
 -0.136314090799147       0.422578412685313      -2.167025225577359E-002
 -2.610021419830724E-002 -0.309576154700179      -8.966967085530374E-002
  0.106090255981004       0.692018045776022      -0.986135447019117     
  5.131683647466143E-002 -0.775394754355491       0.806398673184330     
  0.245602887319277       0.110135293434777       0.416013487117336     
 -0.248726375113367      -0.137744237900144      -0.608559374715732     
  0.253629956278135      -0.206191938507431      -0.196189737899116     
  -1.10669778785285      -0.527573983816313      -0.584561677969189     
 -0.884006598696998       0.385491907488901        1.43069168738622     
  -1.87943383702894        2.48714913297279       -1.34137903813321     
 -0.395980438998992        1.08920064202697        1.11289740747969     
   1.64545977820223       0.293127093695099      -0.229558900514907     
  0.856115904789078      -0.474397539636112        1.20820675376172     
 -0.878419619511075       0.458944795180549      -0.535947975948445     
  0.243888441011426      -0.541290007656017      -0.731250075204010     
  0.381332358862115       0.374290651408856      -0.148030057892962     
 -0.590901193042935      -0.604520564432834       0.248608752711335     
 -5.893821501414469E-002 -3.638054542171706E-002  0.293320302456278     
  0.598529059810516      -0.216788865966440      -0.224233426973047     
  0.410927744742505      -2.128621814904037E-002  0.157223586591360     
  0.827753605613245       2.745143967211369E-002  5.787001757558829E-002
   2.55841005055541       0.460213271999841       -1.16522312403020     
 -0.420546452601751       0.604467325131701      -0.518866000887128     
  0.453604783129895      -3.027740072344159E-002 -0.209027659380042     
   2.34757232126381      -0.810535376540285      -0.378380142504362     
 -0.395127037206976       6.676211324981041E-002  0.237264548936364     
 -0.126970072730119      -0.719185302294359      -0.273213900645746     
  -1.17077793463155      -0.405599713455309      -0.354297974879730     
  7.833697431177970E-002  0.141928797535324       0.215132154302257     
 -0.373534758004889      -4.280277384018819E-002  0.123280718834479     
 -0.363418718265311       0.280805228069954      -0.484800383958237     
  0.369280613505945       0.358297531542385      -0.205008173106231     
 -0.771169268536726       0.137334580919642        1.10675814688288     
 -0.994156210476621       -1.76983680661317      -0.508930444409238     
 -6.202988141596360E-002  0.432462232603314       7.739903961393950E-002
  -1.34044961649430       6.752131856549239E-002  0.775019000214621     
 -0.245575648022061        1.12596980375799       0.404786237893951     
 -0.109799887469206       -1.25068804007312       0.894098229363553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.94435444119835        4.57132181001947       -24.1145569611273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.90618038896230       -8.26727313371492       -19.8209091770491     
**************************************************
     Configuration num.    342
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.093889959463561E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84574423571567       0.118444420457167       0.140014430375673     
  2.994260952481221E-012   7.78146985383910       9.663254863343992E-002
 -3.231252644875132E-013  4.054696810754974E-012   7.86948107484429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.692041107132306        2.21126830400727        2.17321073756944     
   4.45844563063082        2.33246251712250        6.05263084100423     
  0.791566503117576        6.30325500902070        2.32294250031972     
   4.46689848412352        6.26856439768367        6.38089860808955     
   4.66499129749157        6.51349513962746        2.37273127196882     
  0.436281370921039        5.99564272560887        6.08010080779363     
   4.61310322557978        2.18325805901718        2.19845006737135     
  0.463789964984410        2.49845172169021        6.17824494708439     
   6.51601119167008       0.417203398183674       0.283470466955478     
   2.52650127398054       0.400453988153229        4.26678163453687     
   2.52658879152920       0.364360633172010       0.326669788835055     
   6.49362600604254       0.540573721921165        4.21210731084594     
   6.50573085906233        4.33566833807153       0.534504051563563     
   2.63346796084467        4.28300069205628        4.21347003991946     
   2.57673102142405        4.25133199722736       0.417191921980997     
   6.48850982271586        4.37681187444143        4.19266990313834     
   6.42264396429532       0.323901792880102        2.15600574257659     
   2.33866604498232        7.73534011989177        6.25424763612936     
   2.62003611245839       0.796770375534001        2.28496154622788     
   6.72987749201489       0.520989797527972        6.17473688494781     
  0.667059464474472       0.180966354775828       0.150367923815812     
   4.57027913104641       0.620690811033226        4.26311082788921     
   4.52402919089936       0.613680724938004       0.255390255566043     
  0.732075380471073       0.220489314672626        3.95977315422966     
   2.66444864663743        3.68475143780897        2.29687783518242     
   6.48967911281450        4.37563096545795        6.23080998569210     
   6.91911055863566        4.81161485465772        2.27396060694023     
   2.74366506377205        4.52647628311614        6.27960254221776     
   4.53620508585205        4.07887136111778       0.485159213132590     
  0.600850472445772        4.41570840670398        4.23440393127921     
  0.590827496537484        4.26152898155510       9.067946593620159E-002
   4.59515657510460        3.97982247084707        4.07628374236168     
   2.44346694408850        2.27336464332589        7.75648902146673     
   6.73842187139310        2.45648462928229        3.99902556772443     
   2.86089343433249        6.16140505080686       0.696579439924522     
   6.25849246687962        6.22788991761398        4.43528129693443     
   6.11273199935400        6.28927839610941       0.294440586894504     
   2.88512679270356        6.24325324341729        3.96128560423373     
   2.49205113317195        2.36929497336163        4.41899968821325     
   6.76896364267733        2.36885044709001       0.580001569584678     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.545106448284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119717973813487       0.557803925849890       8.077085171095007E-002
 -4.555987949014139E-002  0.630032595048969       0.900160210037682     
  0.162755198541675      -0.129773536752055      -0.214115762805022     
  3.656459678417052E-002 -0.168076396229693      -0.409693151966009     
 -0.135898475437858       -1.05322743407867      -6.531183810431049E-002
  0.222614354028185       0.973234290215350       0.513827985733767     
 -3.614303318911392E-002  0.885751836363912       0.147065449012948     
  0.495932436942534      -0.671311821804673      -0.199617028649675     
  0.595741121026890       0.429982658625179       -1.23414006371552     
   2.38166063698264       0.417277871421520      -6.508096925664038E-002
   1.03843871390031      -2.913401453955665E-002  -1.39263816603677     
   1.40728383665808       -1.42825741543028       0.237915847818095     
 -0.951097463596143       5.400402836868241E-002  -2.42489555712932     
  6.814262686774555E-002 -0.301605487417855       0.126257432010660     
  0.695256419315559      -0.952090473613267      -0.928043194660657     
  0.344560765836037      -0.617376049251529       0.131381531065335     
  0.499784804330517       1.618288888996913E-003   2.29884090683032     
  0.751252724505391       0.129140715581804       0.186037821228153     
  0.329789592706985      -0.959464010301898      -0.687662681673340     
 -0.463696844086791       0.422513281797778      -0.300656496558056     
  -1.40278350639360      -0.505895173718069       0.866315458158896     
 -0.829000900758348      -0.113989253362361       0.313020113029500     
  5.383297323520014E-002 -3.117035681035989E-002 -0.494867117026824     
  -2.66008571276310      -0.245095387346915      -0.150935802195828     
  -1.03951655158901        1.28587027156531      -0.273687000469782     
 -0.565197863147162      -0.887393829306451       0.352012312345499     
 -0.803659732739111      -0.693542694643530        1.64772167348572     
 -0.300467465704918       0.101039523398774      -0.768208276931371     
  0.374735132978182       1.684084251342131E-002 -2.066311145848578E-002
   1.19340088165463       0.186801945456171      -9.214091829164012E-003
  0.855228829339220       0.767676173520794       0.445913601029576     
 -0.416400596160240       0.469168179943825       7.491293865351149E-002
 -0.145279097508954       0.318072461305873       6.212760864524246E-002
 -6.661283375354855E-002 -0.528631272669638       0.212500058514195     
 -0.571576011519474       0.565976400221114       0.330003372754872     
 -5.177259587222593E-002   2.16238544887117       0.148424825099895     
  0.581271624985508      -0.436087925321038      -0.299879421320922     
 -0.597752298629621      -9.451870326164138E-002  7.158163023833242E-002
 -0.642674196635640       -1.00407272876112        1.15239910388653     
 -0.243815207292746       0.475266318516866      -0.362684704873276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  9.723468434611447E-002   13.2048673185968        5.43415806774337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.791502544679296       -1.46685074589292       -6.63036128864512     
**************************************************
     Configuration num.    343
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.061509489285115E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84428094528020       0.116064896369881       0.137278021335906     
  2.996413191396681E-012   7.78861829766249       0.102570437129968     
 -3.179145980389422E-013  4.051562337119578E-012   7.86510910897638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.710583797895289        2.21067727587375        2.20564829967724     
   4.47366616917034        2.32035820588186        6.06262779916855     
  0.786190447560022        6.29363292019554        2.32625144677299     
   4.46255772383197        6.26526938270666        6.38050074071994     
   4.65648009660136        6.50589212915734        2.37927847979724     
  0.437405851294710        6.01110089379190        6.07280274466691     
   4.60878281530868        2.18680646597352        2.20770790301547     
  0.463514478046951        2.50249714755011        6.15411187818396     
   6.51599119979278       0.406895521560771       0.263322680693292     
   2.52714935090941       0.415980018093990        4.26292065641073     
   2.53740329425189       0.368843957131297       0.329271202439616     
   6.49318337833128       0.527369746782043        4.18396569957585     
   6.50545272280668        4.33155690612244       0.540790223945075     
   2.63135798692919        4.28600755311395        4.22584088018851     
   2.57281879202207        4.24540058931014       0.433094707626144     
   6.48863317993040        4.39501474014940        4.18182116114493     
   6.43741020156219       0.366463930720586        2.18273000386179     
   2.32931688521038        7.77377126929723        6.26443330648802     
   2.61262089504360       0.784457892996153        2.31565156601800     
   6.70569329858138       0.520753230908321        6.16366816584212     
  0.657355026407882       0.154342809129678       0.172663549230870     
   4.57447412013400       0.634532025275569        4.26412228812431     
   4.54464341604792       0.624444567316062       0.253355481379585     
  0.701231362605576       0.224572069283756        3.95504770961269     
   2.63871332789752        3.68311637220672        2.29164056449693     
   6.41593303606181        4.35691775028150        6.22625631961175     
   6.90492865459946        4.87219219582779        2.28390746818045     
   2.79200875245868        4.51766760297670        6.27475258155621     
   4.54985752815533        4.10370981193377       0.533939121584489     
  0.581542680566998        4.45522921885909        4.27225168103630     
  0.614688393359044        4.20790359931169       0.106824660454278     
   4.61588830930778        3.94957173280703        4.05905542578970     
   2.45248604015678        2.28340206382449        7.74202169616929     
   6.73953653072137        2.44645060529972        3.96921995748946     
   2.84563649093380        6.16702906042759       0.660367899824140     
   6.27942585116484        6.23549496721328        4.44034143960773     
   6.15290320495923        6.29352850370617       0.310276823042091     
   2.89647019700584        6.23839966476532        3.96010007095332     
   2.45945180061645        2.39730021656190        4.42298664599851     
   6.78851271549180        2.37636261215528       0.529004077083402     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.642228875848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.391318152040608       0.436792927708520      -0.228919873440695     
 -4.150231440844263E-002  0.746432125141594       0.844755739684638     
  0.390308280114949       0.169973621099104      -0.199766009548377     
  0.136060121911232      -0.101155807039901      -0.330937424126269     
  5.012263018281720E-002 -0.869996093345584      -0.248464833267924     
  0.160566860565015       0.985580973428274       0.768936062619516     
  2.301998384381902E-002  0.828812202912504       8.011713230000107E-002
  0.401888612386244      -0.702350616976213      -0.120165633381701     
  0.767959290391576       0.744106678440456      -0.322548645696412     
   1.87860447934351       0.214796473614868       8.322760546558475E-002
  0.556132903904188       1.942634559471879E-002  -1.38717304349577     
   1.33836994628033       -1.26534985144103       0.643112734553609     
 -0.539213229595427       0.179927923711301       -2.28065271520066     
  0.264401099670737      -0.139666808985171       4.176881944643551E-002
  0.915709706635487      -0.878231941981359       -1.27569018136145     
  0.182299669655597       -1.14364614027353       0.248587308328752     
  0.292447753737759      -0.234702857381506        1.19030791770467     
  0.758387789255459       3.859681575266096E-002  0.136926393153578     
  0.501702616189999      -0.886248460397956       -1.20049723646204     
 -0.403498761273181       0.372318217700439      -0.271122529223141     
 -0.930065720855632      -0.418476289792801       0.784672013871303     
  -1.02053713649071      -0.162813760772147       0.283609317062270     
 -0.279743371687078      -8.716311403228563E-002 -0.443427631692647     
  -1.83586667744051      -0.313285702791427      -3.528465494142446E-002
 -0.914005046893317        1.30866389258845       1.189586657367204E-003
 -0.296156452944983      -0.757735556734568       0.387785408382156     
  -1.02095421365401       -1.01380820067004        1.30068306883546     
 -0.426165827091687       8.407067221038791E-002 -0.684325607739091     
  0.184866492382692      -4.477787614268341E-003 -7.185508315891163E-003
   1.53412260811822      -3.699703029512585E-002 -0.102220239223868     
  0.483484639207281        1.01514074402553       0.364696500640630     
 -0.829143854146755       0.609597477010646       2.301123372682010E-002
 -5.248208229243620E-002  0.104155788954336       0.216091128702147     
 -3.860134444732828E-002 -0.171518686198569       0.335298314495807     
 -0.424022795963575       0.565595086707694       0.527886205971337     
 -0.211878984541050        2.32858037887407       0.203395737939997     
  0.399408589411200      -0.457985542272227      -0.460387626177237     
 -0.649464891565091       0.113370650928933       0.195860247644097     
 -0.585970237537019       -1.41820081988965        1.10878993193354     
 -0.329792262629537       0.194570934396430      -0.177005577853124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.98203399795239        11.0241654238116        1.59379141453517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.815351557523331       -2.16824891707407       -9.36222830668833     
**************************************************
     Configuration num.    344
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.061509489285115E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84191994379016       0.114422181897924       0.134244968052661     
  2.995071859915434E-012   7.79744516187501       0.109938771283994     
 -3.320862746776800E-013  4.057697450570447E-012   7.86113169673742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.728544243990149        2.21128432438230        2.23738725692586     
   4.48824170037654        2.31113357238055        6.07645744349369     
  0.782361437341400        6.28441318702974        2.32806109766834     
   4.45848037224780        6.26327738748884        6.37878976176260     
   4.64801266815249        6.49685803867005        2.38851755704217     
  0.438479037300748        6.03020249451763        6.06875417195269     
   4.60412078592680        2.19293964382072        2.21923137261462     
  0.464021504397777        2.50689403130058        6.13116206430073     
   6.51656901521107       0.399301439981361       0.241434708411873     
   2.53096086112831       0.431920944991257        4.25857084345956     
   2.54929858565983       0.373442873893315       0.329034443251150     
   6.49442762591129       0.513786381898701        4.15749024885652     
   6.50357072114720        4.33103564059147       0.543939188919421     
   2.63087534527654        4.28977836171784        4.23738127977566     
   2.56937003877600        4.23857857775493       0.446252187278857     
   6.48797183562927        4.41368049609655        4.17270653809207     
   6.45473896907910       0.407963628526762        2.22390033987407     
   2.32689963356151        7.81515044915503        6.27559292369957     
   2.61620174506463       0.762369321283510        2.32833231717845     
   6.67634223315500       0.528730201943349        6.15057605067929     
  0.627467007481871       0.119970239150314       0.209886885479551     
   4.56520785849747       0.648029519530674        4.27203171399123     
   4.56473611595907       0.636157928308142       0.246475315271824     
  0.643510084835163       0.224668329085372        3.94786860570292     
   2.59864198686147        3.70249498256009        2.28470883037172     
   6.33889787130450        4.32930477561158        6.22563419970647     
   6.87149284925731        4.91825688601009        2.31644302508319     
   2.83253975380909        4.51101773926793        6.25883371190523     
   4.56644050395324        4.12845933228450       0.587050044930362     
  0.585705407350089        4.49976321978122        4.30981160992728     
  0.645445900952254        4.16984509967956       0.127334087883724     
   4.62624429313078        3.92735302324301        4.04384016539391     
   2.46145171579640        2.30210500103178        7.73221988010069     
   6.74182170006312        2.43688903605817        3.94285574726348     
   2.82152644819970        6.18275724967188       0.633824157174917     
   6.29247839450631        6.27961594015853        4.44702771805116     
   6.19695926604159        6.28745721167501       0.318539635858338     
   2.89460716348203        6.23754820177751        3.96768470700912     
   2.41706950270655        2.40502958213990        4.44147055458966     
   6.80192920564692        2.38763664402665       0.479407947212690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.870982480410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.616733372709708       0.266238227530783      -0.492352725705235     
 -2.862670376116847E-002  0.843350722695645       0.753593286386893     
  0.539224577645207       0.354513712295858      -0.167460080917163     
  0.219493927446620      -2.217851256455384E-002 -0.278700369114668     
  0.149824052683401      -0.715497011919331      -0.388645772149414     
  0.129271058763662        1.07542535955279       0.990654040316930     
  5.709691521254763E-002  0.774316971353480       9.964254832931048E-003
  0.295379460557102      -0.697499593159299      -3.277985094407005E-002
  0.797917449229996       0.947056858825674       0.453490382802186     
   1.02138506891691      -0.162168222927940       0.213349954692942     
 -5.945042963889541E-002  8.697902921313991E-002  -1.45827225776884     
  0.922416531667043      -0.953227781640508        1.33066297449547     
 -9.879596083920696E-002  0.300968719619615       -1.95601035371271     
  0.403929151858055      -0.113833781288176      -2.020688276355685E-002
   1.18018248301241      -0.562517080758926       -1.70293179158715     
  4.401175202376174E-002  -1.21402390065183       0.623466250679859     
  2.680205150159996E-002 -0.487292942989855      -0.328076129006231     
  0.684099976219698      -1.941898637381934E-002  9.863656779064993E-002
  0.534406920496760      -0.736299554458922       -1.38329619001432     
 -0.339038445261670       0.327411049825687      -7.171112431319923E-002
 -4.994331307716045E-002 -0.270613421670511       0.632175971489526     
 -0.994843344583056      -0.173045578377350       0.207756424910704     
 -0.633183594439735      -0.133703971564232      -0.353974443182601     
 -0.407911633583650      -0.340967859138965       6.768719025492742E-002
 -0.662054521400953        1.17224220588993       0.415985963100803     
 -1.862984963873902E-002 -0.606004723765131       0.398549322885366     
  -1.10961835842977       -1.22300032445799       0.489966369948405     
 -0.512651760972385       5.382708765561111E-002 -0.454069855181199     
 -7.227904741811253E-002 -1.860035655935723E-002  8.339546027631234E-003
   1.34923834685857      -0.285258713070340      -0.241254796328040     
 -3.334832224846764E-002   1.19397044988415       0.281152409958760     
 -0.955091626579731       0.720516545057177      -1.046669822905105E-002
  2.691485308911253E-002 -0.181869907930820       0.364708371483171     
 -5.905913687426650E-002  0.252736280991870       0.500173527599735     
 -0.244940545006938       0.349110622927264       0.641833070648457     
 -0.289826312146502        1.66576694747414       0.234111356595832     
  0.250739880748672      -0.232665771234619      -0.530252575712600     
 -0.602192572167396       0.223596515166037       0.234781398098316     
 -0.446634384412411       -1.33475457421524       0.878496521810971     
 -0.403076293403455      -0.119995345037290       3.468043199978899E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.33090907728873        5.65936697131652      -0.752813550809591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.317263195296025       -3.87904509601936       -12.1241382708868     
**************************************************
     Configuration num.    345
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.061509489285115E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84054433837977       0.111233883232271       0.131052798189893     
  2.920580851494075E-012   7.80703843425521       0.117396952756536     
 -3.127133184881359E-013  4.052074056871551E-012   7.85794318134070     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.744684959384874        2.21473206204275        2.26663339932077     
   4.50397618680895        2.30235775948594        6.09269745285641     
  0.779366663926625        6.27486936547543        2.32732027711772     
   4.45599891929917        6.26127679159506        6.37483915078630     
   4.64049783925496        6.48545500802823        2.39891716743850     
  0.441676574135440        6.05153050352690        6.06685910755228     
   4.60054811844393        2.19922154701046        2.23187124568584     
  0.465042474277920        2.51070717908422        6.10881059972375     
   6.52162256768741       0.391911017296936       0.219655928272703     
   2.53781875947819       0.446559797227209        4.25420040185375     
   2.56241254135658       0.378319378034502       0.325000497276072     
   6.49828234020682       0.497228363001975        4.13482588597485     
   6.50195625944091        4.33018913300062       0.543154011147843     
   2.63020158540900        4.29129523776559        4.24827319591998     
   2.56786508940500        4.23140845360981       0.456592595160942     
   6.48819104637938        4.42885684807842        4.16491285059809     
   6.47247928736201       0.441922331460980        2.26097050532432     
   2.33341316781627       5.179358053680384E-002   6.17244180749872     
   2.62775702767602       0.730621178674560        2.31749849705394     
   6.64410720422882       0.539894907861000        6.13737351951189     
  0.592390296152097       8.276112666495156E-002  0.257024163905190     
   4.54181078325936       0.657234712775243        4.28355992842901     
   4.57752814187043       0.645685456959667       0.231694914227106     
  0.578228513848851       0.219220523439916        3.94079393387199     
   2.54736065524944        3.73800045941222        2.28341143630690     
   6.26239119385469        4.29392689053431        6.22694390495453     
   6.82587113184069        4.94544606312952        2.35784871314970     
   2.86654351922360        4.50458625332443        6.23851688309897     
   4.58514851302627        4.15088805680800       0.643174387796964     
  0.606827235221280        4.53993056552810        4.34387086527662     
  0.675755994037907        4.14917102074491       0.149697118821661     
   4.62597064300637        3.91406761650560        4.02663252145821     
   2.47315063167543        2.31756881238007        7.72990689073121     
   6.74750937796789        2.43100715263048        3.92490005264413     
   2.79310185227951        6.20204719088993       0.616151002052103     
   6.30291646071140        6.34508743348392        4.45955754639613     
   6.24573802319867        6.28054954166431       0.319357924583826     
   2.88277428037329        6.24185381380589        3.98071832345909     
   2.36494674138120        2.39302436098203        4.47166032323401     
   6.81232294928085        2.39269141857744       0.433776485524260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.925748074951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.773450569570478       5.082811911552249E-002 -0.686455307102699     
 -4.943545421837229E-002  0.897954598011340       0.624532183783485     
  0.625145985045304       0.398303334576567      -0.127889481658392     
  0.269265561784980       8.031018261364303E-002 -0.232151043890564     
  0.139020670032301      -0.584877552800285      -0.474423509907831     
  0.146294333450156        1.20743345584390        1.17098120957165     
  8.087260239402753E-002  0.688678733432965      -5.179333626670411E-002
  0.172793446565226      -0.665570772006846       0.100759151124423     
  0.598180626387603        1.09341381616669       0.865050988824647     
  0.266811144451221      -0.658933878140680       0.292252762230310     
 -0.562655756589144       0.109822446555882       -1.54208785835643     
  0.117423869904660      -0.433241250565096        2.18662057158752     
  0.256491090207449       0.366947597586759       -1.79869944085162     
  0.521890521509977      -0.252536572315000      -3.086633124137778E-002
   1.47696056456279      -0.163547103393440       -2.11719222196579     
 -0.196944882131839       -1.07505523986978        1.40213267070144     
 -0.292080061369530      -0.652167401979019       -1.70777553725038     
  0.552600711856192      -7.825530993904196E-002 -3.220518172653729E-002
  0.450196089457271      -0.529884918586624       -1.10009824397883     
 -0.195434326380485       0.321117682939985       0.124025631655653     
  0.816720126711759      -9.483471463502838E-002  0.406131792499624     
 -0.615895603288343      -0.135528411698249       6.640743047914699E-002
 -0.780296106546653      -0.203154246208002      -0.203303925101443     
   1.02469920857555      -0.381489606048835       0.154557949511588     
 -0.342416761689329       0.971150181753011       0.860126300984943     
  0.256057774224202      -0.456517670190803       0.295284805855664     
 -0.897050157340780       -1.21891891933543      -0.367715394794159     
 -0.587689769462333       3.489796516182973E-003 -0.183681819751537     
 -0.390568080391158      -4.174945332824980E-003  2.238829639091593E-003
  0.847743511523881      -0.427552099568056      -0.406244480574618     
 -0.600738024048839        1.26473559890564       0.156063472839653     
 -0.879288301090434       0.784425916893167      -1.933864915475938E-002
  6.235313554418601E-002 -0.356052716517177       0.474338700821834     
 -0.102152322278200       0.747005332410550       0.584671641346330     
 -5.477020451453744E-002  3.773431565580083E-002  0.679748783098395     
 -0.369295636554678       0.330955761220564       0.219740191723057     
  0.133200913169835      -5.547363212239618E-002 -0.516176395492384     
 -0.486336739131856       0.183916602920465       0.215630884722983     
 -0.160977908453015      -0.760192452769710       0.497698518828663     
 -0.466744030540502      -0.346679527864298       0.223772767337609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.13711000365716        3.14812525444730        2.61173034256212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.907809164173761       -5.22105602703497       -14.0152618710703     
**************************************************
     Configuration num.    346
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.061509489285115E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84013523790199       0.106968884139735       0.128186800363968     
  2.922184055869346E-012   7.81642563540091       0.125890081341091     
 -3.048020277590526E-013  4.052433033587432E-012   7.85512457665652     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.758757637492212        2.21753557652774        2.29386172771651     
   4.51859391388885        2.29634677787784        6.11023719041781     
  0.777507148480715        6.26652797996720        2.32697659984358     
   4.45454922939237        6.25816509750083        6.37215958139760     
   4.63265390731444        6.47102583908712        2.40759806108192     
  0.445792506800995        6.07577006613631        6.06820791496027     
   4.59754590596503        2.20787569777381        2.24513398531436     
  0.468547619941558        2.51428220314246        6.08670167814719     
   6.52998199965784       0.388470912838286       0.200500390479004     
   2.54534419342424       0.459127508569898        4.25082778664830     
   2.57414869375578       0.383509297408348       0.317862751369267     
   6.50226053833101       0.480474019718702        4.11896885065760     
   6.50150539772815        4.33049456478677       0.538222457265325     
   2.63174429127786        4.29148435349645        4.25899107716894     
   2.56993976047876        4.22366469349445       0.463427580820655     
   6.48934395082920        4.43979764607210        4.16260201976282     
   6.48532361846694       0.465221155308409        2.27366939351146     
   2.34759186040078       8.372940295858648E-002   6.17618446805100     
   2.64715895667531       0.689240290997943        2.29068697739053     
   6.61226903067102       0.555834674554947        6.12533601135005     
  0.567244221076163       4.314091743887910E-002  0.308188834623986     
   4.51322702534768       0.661874349261460        4.29804179672319     
   4.58308276082429       0.651959932056479       0.211105029812223     
  0.531357824344289       0.206963507979811        3.93852378508746     
   2.49186424517656        3.78675679991200        2.29544056159591     
   6.18926294455521        4.25032930851768        6.22801400687263     
   6.76969224020796        4.95264806478241        2.39381867968922     
   2.88892417521331        4.49823358900542        6.21874946369005     
   4.59848874521895        4.17084659324146       0.699541719828780     
  0.639232560890580        4.57227167516978        4.37259257735592     
  0.694637251060493        4.14543651297003       0.173741390068482     
   4.61815930300061        3.91020214042866        4.00882920982036     
   2.48585502330303        2.32423961742238        7.73767556435513     
   6.75237756388559        2.43471380640277        3.91132433085182     
   2.76470780099728        6.22012293136885       0.609074752863164     
   6.30839551521899        6.41189665052547        4.47744739476701     
   6.29805987978221        6.27038239758693       0.315449636651185     
   2.86247113224459        6.24746151229141        4.00470878806212     
   2.30997784844049        2.36972745503002        4.50868065490546     
   6.81788642834341        2.39088125017622       0.394819003437623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.774539049591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.844045674646801      -0.131114322976843      -0.845078695455425     
 -7.623913058177970E-002  0.916636915182531       0.489687300480776     
  0.586801523610463       0.250635029865121      -8.634782966610195E-002
  0.291733628264737       0.156383612524396      -0.188251717498732     
  4.503596130809816E-002 -0.505756695473967      -0.502204617674703     
  0.186837393624689        1.26660645308205        1.29239682384836     
  0.112170529863365       0.576223341657882      -0.132933960008542     
 -4.371670273101688E-002 -0.565631867617063       0.312997882718146     
  0.275404264676424        1.09982673633791        1.05341173649385     
 -0.163273971098330       -1.23196220465865       0.232222063503207     
 -0.814556294731588       4.417235030500458E-002  -1.61414077072242     
 -0.685912961712479       0.496880652333007        2.70617433008212     
  0.415858885342498       0.248460181362356       -1.57238631170552     
  0.603508944312143      -0.316605938399199      -4.322245436679639E-002
   1.64950933536220       0.184194925812769       -2.28557687363104     
 -0.361106525532799       -1.08473446800842        2.13801473323493     
 -0.546287781644679      -0.720109683276507       -2.39848122793116     
  0.375470081913427      -0.149560804876630      -0.142742055744094     
  0.320693783762929      -0.274011457558892      -0.499125213207901     
 -3.169077797326805E-002  0.289850360089684       0.209101509130926     
   1.37604908337774       0.120854862511282       0.133896248694108     
 -0.173467764715513      -9.288693320351206E-002 -9.903442830687634E-002
 -0.728455296103762      -0.282437102949329      -5.092362915920172E-002
   2.08715609585358      -0.351239023137835       0.192983859150017     
 -6.431924338124441E-002  0.765152990889866        1.00491212725957     
  0.545981552784526      -0.215492404574665       0.279308930930859     
 -0.493918334685457      -0.907594598077812       -1.24052214599032     
 -0.614854814482594      -5.232806503033136E-002  0.153863480483263     
 -0.654082127812790       1.780034473758959E-002 -4.095256423722181E-002
  0.208302833733788      -0.573968992457996      -0.522482886942303     
 -0.960508386397179        1.21316866768838      -4.455463588844856E-002
 -0.781300789495392       0.796153276056771       5.201038601333403E-002
  3.085342872840122E-002 -0.361337252801577       0.534198009233357     
 -0.164339299781865       0.906597088696556       0.651343937099965     
  0.124941846945891      -0.243636996163931       0.645160662641012     
 -0.427841644849665       -1.10080830155837       0.210948335129166     
  2.575992558984837E-002  0.178030675756707      -0.513997196017453     
 -0.279358537065075       0.164327386654514       0.132483303085996     
  0.160293874769163      -9.269466299384829E-002  3.297856254967386E-002
 -0.509144940423275      -0.437664995636957       0.364521352008411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.65086627172008        3.30789692696392        8.97554314455493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.09061745327558       -6.97920668702555       -15.3238621306896     
**************************************************
     Configuration num.    347
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.061509489285115E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82227130486355       0.146041205685186      -0.279493584619132     
  3.226750107324194E-012   8.06693479299411       0.125554609894235     
 -1.031815573581237E-013  3.680695912198237E-012   7.70288485553735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00011346354145        2.51235630651584        1.96192072812428     
   4.85225921417666        2.43998486914374        5.84269983440628     
  0.812733875519992        6.46124694773419        2.37395876797353     
   5.14341091037187        6.53145658939368        5.81804121476651     
   4.80288617772014        6.66354998760647        2.27420931271541     
   1.15446877105609        6.24328015697624        6.07638634691391     
   4.84788336736620        2.56711767859949        1.88713275857103     
   1.01267076783076        2.43163735478165        5.99278744184840     
   6.86137448461389       0.476459092198112      -0.158376995408713     
   2.91752808116832       0.529226945555763        3.92203065722617     
   2.95067637750803       0.446951510503403       2.959232273446847E-002
   6.89736015799739       0.579614937861355        3.70943964121714     
   6.75603567166201        4.58895297964905       8.496134248526863E-002
   3.04971488402743        4.48114914925951        4.10056506856021     
   2.94280471169938        4.64927917962454       0.278790990670817     
   6.82282407137188        4.59667432462152        3.98285365274262     
   6.69386111543916       0.445958185439108        1.84654984976354     
   2.54139641324987       0.289806063513998        5.81758688262924     
   3.26968512872788       0.590321194398202        1.95249039177157     
   7.18746487152374       0.812335449096193        5.67689588061842     
  0.950881781137461       0.652288691100471       0.532182717067284     
   4.92623168722198       0.432485251599383        4.00869839763014     
   4.82614817953325       0.336605740588540        7.22368215550119     
  0.992349529262584       0.497971808074583        3.67031186646772     
   2.78031384672122        4.26305216447102        2.20290835745618     
   6.53289425214247        4.45417461294069        5.80662894213608     
   7.01586312642456        4.76817048040230        2.02876686985174     
   3.16556638341187        4.60292890484648        6.01196119075884     
   4.89213364133019        4.88350645018185       0.632673610869320     
  0.994475484204109        4.20953398961497        4.39133044549297     
  0.895710970190169        4.33994188015043       0.102450105402216     
   4.88265567935002        4.75435687177943        3.63527644873674     
   3.03225742653180        2.33715791058053       7.831422665085516E-002
   6.60440992587403        2.55874266209143        3.72037247486685     
   2.85134725115452        6.51787420898876       0.348967408019209     
   6.88867078794379        6.75050239550825        4.09579964995127     
   6.80161244658348        6.57991646828959      -1.721361121972097E-002
   2.79424013364127        6.45138020151971        3.87288875730652     
   2.84493536732207        2.50548915849674        4.22120846119382     
   6.62868465181393        2.63046278509402       0.162128383077476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.411853761259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252364037005210       0.265111245476672       0.882247337322709     
  0.316651057302651      -0.115599710206614      -0.158864479615535     
  0.456598522282936       0.177100242329246      -0.690786525366648     
  -1.12156535310675       0.274882161322287       0.253743252492180     
  0.264689155336898       0.515907445911569      -0.943358116346894     
 -0.502189551725541       0.524210277607121      -0.294860971354882     
  0.207024472591807       4.246018601492893E-002  0.521547618453320     
  0.165388458823793       3.950715726467740E-002  0.304754129318041     
 -0.423946876277092       0.792409924247548        1.63324929866049     
  0.140641084032543      -0.495112316931390      -9.877430667624523E-002
  -1.04863775542983       -1.24634068161974       0.683006452984685     
 -0.162238814853883        1.70203178579013        1.59417656057356     
 -5.029180050797340E-002  0.594267812886795      -0.137759115994491     
  -1.65717592246668      -0.312650222560804      -0.675939957700737     
  0.529530733790462       -1.74548808846843      -0.283359518778181     
  0.459676931918989      -0.881198303966318       -2.65500026939348     
 -0.753656829816162      -0.336196253488600       -1.18662220783360     
  8.844674525415791E-002  7.127588747512961E-002  0.186286968976526     
  3.298428395983557E-002  8.572019050589606E-002  0.612477909286842     
 -0.367285183253036      -0.500919634635535      -0.263234801020958     
  0.608706362911063      -0.909866591806638      -0.752537320091672     
 -0.411409191248337       0.100435557075609       0.536704723212711     
  0.895135086152131       0.308436871826638       0.120630770870878     
 -2.158200964682294E-002  0.192341264078071      -0.161745924207224     
 -0.564676815994243       0.107564747769560      -0.848543406169608     
  5.394652027539503E-003 -0.103801411740761        2.09543485070538     
  0.476318793809886      -0.249400720600184      -0.105896117786527     
  0.503842941004089       0.301917030920962       0.858396530926300     
 -0.733537571017772      -0.932679996647943      -0.758836587972169     
 -0.267192045883905       0.990591815860756      -6.805015892884944E-002
  0.816850010584956      -8.016914854255207E-002 -0.397303531970948     
  0.582214844769225      -0.423670911955318       0.866608205826329     
  0.106664088086334        1.94500939086088      -0.656491690653580     
 -4.562234655958245E-003  0.775195022798519       3.146647834026983E-002
 -0.732741710732629       0.995427386706390       0.125058762564570     
  0.650713334997761       -2.21590869162131       0.242749580513109     
  0.971345551512137       0.429022842168458      -0.493614618421037     
  8.113976509009548E-003  0.777996070434134       0.245474803570575     
  0.884763270497103      -0.742459852560290      -1.245060126756189E-002
 -9.265755887936625E-002 -0.717302015329054      -0.151957244449058     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3296435162536       -25.3286404405947        2.45859548586420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5799554411693       -16.5235669596007        20.9623813202935     
**************************************************
     Configuration num.    348
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.041533779786472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81898008824585       0.142136193956453      -0.273090560028132     
  3.230106006990849E-012   8.07155199576904       0.123776566767495     
 -9.939177201778845E-014  3.674585780890959E-012   7.70078275769469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00601710985950        2.50924427484471        1.95801608273877     
   4.86050488796906        2.43589011333930        5.83732982741996     
  0.830554359752692        6.46405926344808        2.38238017830206     
   5.13816374799619        6.53733938148666        5.82680326448380     
   4.81462864561312        6.65715831218984        2.25958970286029     
   1.14774563457801        6.23264835971630        6.07923334534919     
   4.83994865888494        2.56808431369498        1.88585237769231     
   1.02100924118184        2.43036271052393        5.97434408355472     
   6.87137920777775       0.491199564093783      -0.143219485727751     
   2.90326760178101       0.520700277991610        3.93552313942491     
   2.96003742036841       0.446211759259138       3.590865444799128E-002
   6.89520881325001       0.591829310984660        3.72231487676413     
   6.75908207874804        4.60352063515546       9.433463070820919E-002
   3.05331427245170        4.48105650264309        4.08408603119367     
   2.95286155405430        4.65197971712520       0.282800941507075     
   6.82365272187683        4.58467216587429        3.98666855853332     
   6.61634825415833       0.405075291396791        1.80950353841390     
   2.56390589266389       0.280397942879891        5.79674596907689     
   3.25343142976068       0.584011099500337        1.95113617620153     
   7.19469647112626       0.803999932949566        5.70028082085492     
  0.943830797194480       0.615285241694916       0.507666996141654     
   4.87270754364147       0.445053383610065        4.02116016503367     
   4.85541445639089       0.317481637017320        7.23144944608116     
  0.973913003089946       0.466651699418024        3.67135801363074     
   2.76265991064546        4.24191363356705        2.20031979115870     
   6.52453895690982        4.44723809436640        5.79470978910974     
   7.02280202573065        4.78550082609494        2.04018605285969     
   3.24394862921319        4.62239316435550        5.99593972312327     
   4.92247655585107        4.92238480122177       0.607971841567663     
  0.997390465391957        4.24317926085793        4.35714249940342     
  0.943595588590670        4.34842316111729       9.134363904534532E-002
   4.87509187799373        4.72384114187894        3.61266960352862     
   2.97824239601442        2.33356386444508       2.367390167794727E-002
   6.62374815903229        2.55043578689124        3.73738488554695     
   2.85125939171609        6.52211972863693       0.306936114623252     
   6.92398397065034        6.73590788335494        4.11045844062064     
   6.79046547772056        6.56739781531773      -8.865181165624962E-002
   2.80883352109178        6.44921350648874        3.85054340323693     
   2.85648585589611        2.48693369986589        4.21400698567545     
   6.65038611574559        2.58899036439141       0.136308403871253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.650376088008     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287976251466477       0.116297606397046       0.687026204603349     
  0.276866719059206      -0.125923072048389      -0.110835194453383     
  0.353328991151904       0.157472227888794      -0.726447339853241     
  -1.13256059795590       0.221206251553467       5.535665165718633E-002
  0.217472860909848       0.647284776420384      -0.730953909896655     
 -0.467012475319636       0.585705963678864      -0.319611684314266     
  0.269868605530285      -5.212700742991314E-002  0.455715199909352     
  0.126292542375914       0.116937369611332       0.312539268350696     
 -0.765437851962645       0.306058092668668        1.35664976292781     
  0.255099729468584      -0.583626243085734      -0.646299751703649     
 -0.998972409129368       -1.47421464965449       0.242191941056850     
 -0.601754604652163       0.826515119215749        1.08873508989115     
  0.472213235307469       0.128303592319866      -0.389061929997403     
  -1.78054152060049      -0.368911877323729      -0.304753637905052     
  0.737928957864201       -1.53238162067371      -0.573796907002939     
  0.424036126375356      -0.572241763135115       -2.82875996410031     
 -0.379990485113285      -0.163350589477538      -6.187180755061198E-003
 -2.123108817323687E-002  8.460686861651114E-003  0.682010723992209     
  3.196652597161843E-002  0.196968534939825       0.622011228862600     
 -0.370117760761908      -0.385408336358626      -0.769417228336420     
  0.918019077806811      -0.646643162802790      -0.353956585794359     
  0.294629587694339       4.498934991214096E-002  0.470064004250973     
  0.432555314073191       0.565361898715201       0.227677209861837     
  8.317850744770547E-002  0.383779758986007      -0.278154176682064     
 -0.433940349994690       0.174589047268989       -1.08740075729736     
  5.109903418505263E-002 -0.154955268242156        2.51309564070459     
  0.428232507440699      -0.361647162018851      -0.369287026491181     
  0.231382238412699       0.231614044983980       0.889524151330687     
  -1.14651336465811       -1.13770961896944      -0.602083007938381     
 -9.738630030440690E-002  0.747307364657885       0.173660144548022     
  0.192741679205962      -0.140152596530474      -0.347949326041692     
  0.814511667636305      -0.414077191976313       0.701882694240872     
  0.353553500236653        1.91911922752544      -0.397625046594129     
 -7.293016625105349E-002  0.862433242214368      -0.109869424757838     
 -0.615655909764843       0.866939862164698       0.296770068069021     
  0.398134801113376       -1.78054428852941       0.181470702772196     
   1.22486413141899       0.735273015832297      -0.299996357597882     
  3.626455503783411E-002  0.674890451613506       0.242939229400521     
  0.710580440198678      -0.376962230459061       8.505345275215405E-003
 -0.162670740690657      -0.245871579284014       4.855384479936949E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0671415720976       -30.9765325971685        2.28266139032322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.38875362392475       -16.0593149291671        20.5131771061744     
**************************************************
     Configuration num.    349
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.041533779786472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75137478987136      -3.802782461510425E-002  0.160276222169828     
  3.200369317659528E-012   7.92926627451213      -3.688075467133582E-002
  1.111127667095970E-013  3.758330669677221E-012   7.89247592375454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.15776361532240        2.44408644766832        2.31205318923790     
   5.20686564717396        2.39932262793154        6.14279238552293     
   1.20615463993397        6.48644426044451        1.83979229065479     
   4.97706416235181        6.23227117815386        6.24376697598817     
   5.06373199939909        6.30611498416390        2.06620772437001     
   1.08379467826666        6.42366230186729        5.96967130385857     
   5.13220570293632        2.35734948376406        2.30952074411354     
   1.21761602132608        2.26713880606296        6.01028235905596     
   7.00589345682207       0.250779644274510       0.216176022638893     
   3.20623682242118       0.332700921091121        4.14200778519348     
   3.11303509055235       0.412231741392044       0.193941993260005     
   6.99230630929522       0.380318874948664        4.15630578668825     
   6.91184455526473        4.31018929203340       0.180045205125757     
   3.13353232512251        4.37833633431942        4.12398632265236     
   3.00047985732693        4.29339668763354       0.124373459919453     
   6.98864603146217        4.38820561277995        4.21237261534455     
   6.85952502729422       0.271228799227652        2.17345884977100     
   2.88209595542547       0.332174406082457        6.01926888057259     
   3.36776385389731       0.381953186664963        2.13033339408791     
   7.49181295240439       0.379029202566167        6.24224342071032     
   1.17139847650750       0.483558457717696       0.460472559632679     
   5.09348807332897       2.256633429219163E-002   4.72462375555761     
   5.03203571818474       0.335433997720770        7.85007170774432     
   1.28120899170444       0.522252064347172        3.59805353386659     
   2.79120168995201        4.27751920732921        2.10454667572870     
   6.75187093638552        4.41479504497515        6.10430968817975     
   7.18152983925674        4.38918654644001        2.15655168415959     
   3.49107415785478        4.26116895964884        6.07562003536207     
   4.95076652869636        4.44783686678831       0.566658887990800     
   1.17990577252305        4.28563660185655        4.43620344598480     
   1.17443527194067        4.20673820169367        7.54604884449284     
   5.09471275589776        4.42906087382719        3.70741427349699     
   3.13671454880631        2.34144807554566        7.85308277216165     
   7.06786235000113        2.28332810916378        4.22112243025692     
   3.14392599535250        6.29566095723949       0.178859486797795     
   7.16644779972746        6.34435459823875        4.07905019250434     
   7.05091880458711        6.26402464836153       0.199143953086457     
   3.23718816443826        6.33421556870664        3.94825160845318     
   3.14419367421757        2.40528770747047        4.10323468159545     
   6.87341877063698        2.33067490744834       0.330151581650636     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.709137885464     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.047743418348369E-003  0.257053219306648       -1.08102781805382     
 -0.648061029465651      -0.629663745836425       0.250982489251400     
 -0.163680391681608      -0.669174438872223        1.42774913582154     
 -7.007661679592431E-002 -0.104651925399423       0.140940757015091     
  3.296211337639055E-003  0.147393939707198       0.548076039887275     
  0.652409568474739      -0.963482101907288      -0.321718688100628     
 -0.158087221906132       0.225044501454917      -0.757754843751550     
  0.533513836812917       0.569709349548518      -7.704175075747020E-003
 -0.684377091714603        2.28637010439389       0.833251913026783     
 -0.324096192317225       0.326796039461376       -1.05589706982262     
  0.309908921948893      -7.336760922184582E-002 -0.855583771471283     
  0.758071634539195       -2.14388792602075       0.875111113619684     
  0.993651725453511      -0.458096566424875       0.796907595822219     
 -0.147406347041129      -9.587244997968952E-002 -0.663042694437738     
   1.46348126763250      -0.197995566349016       0.628866016199652     
  0.703471883860077       1.167488520851027E-002  -1.55208347122944     
  -1.01209811211425       0.239725228648807       0.849756349561584     
 -0.629851099566884      -0.241678399741123        1.27566147365246     
  0.667705135021287       0.245071117508853       0.157615523932632     
  -1.00089021554169       6.350315605752612E-003  -1.52382747218083     
  0.171533843506482       8.974649304572561E-002 -0.447737569725819     
  0.703532486439513        1.95406716847814       -1.18873469137263     
  0.878162298886461      -0.215277832932438      -0.244332242145250     
 -0.695529078589604      -0.803405196914605       0.921893886889857     
 -0.280573413832930       0.175569385382134      -0.132141347359568     
 -0.652264400017676      -0.204403115491934       0.625281361727026     
  0.519518797685585      -0.216736524154028       0.298411815935167     
  0.210802464019475       0.405215197102472      -0.108519932732396     
  0.584620026698360      -0.639174768882736      -0.594384179869907     
  0.288218516210597       0.201716897127873      -0.164801630724830     
  -1.20512726072389       0.543416096559339       0.165140300028584     
 -0.431748948500000      -0.375609065538611       0.584858326333975     
  0.197554831625588       0.188875762559494       0.260675527790250     
 -0.914274360422824        1.67153831760027       0.166924363963779     
 -0.612624884142879       0.188988268181417      -0.239725674815971     
  0.222440098539348      -0.464800791011922       0.324232902835515     
  6.773875356737508E-002 -7.512457015831590E-002 -0.352374164320398     
 -0.780201044986851      -0.253515455613142       0.416594910227020     
  0.666432876181974      -0.734662878138403       0.132595053548923     
 -0.195199085888478      -0.174766441563456      -0.385592220555593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.88387496081441       -21.0423314203248       -32.3952655051833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.24487092731225       -2.45161059061232       -17.1559323773780     
**************************************************
     Configuration num.    350
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.041533779786472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00685367575972      -5.909987869618534E-002 -2.400565106561729E-002
  3.107779379876789E-012   7.82476335620529      -6.561375783071538E-002
  8.641546808097961E-013  3.846904556193450E-012   7.76971765271655     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62600721880893        2.20851175404647        1.74750079268741     
   5.63842716475662        2.42054116277156        5.57919360100659     
   1.63770201518187        6.38903740030555        1.65702655962845     
   5.91083846401239        6.18677668667057        5.51500525887201     
   5.87187020843259        6.43580775746203        1.85656429139556     
   1.77094344516344        6.37040495478412        5.74306649601438     
   5.71070112434327        2.30515398086088        1.72339224554585     
   1.60832655636293        2.50186948432188        5.62935170999661     
   7.69305579216325       0.422752593701843        7.57628825513924     
   3.62921534123649       0.441567162335295        3.80052001088358     
   3.75393367510523       0.304337727737175        7.62529823813300     
   7.75651880368897       0.436875104271826        3.74935706733760     
   7.75389086679352        4.25202538360103        7.61696495702779     
   3.69372248332221        4.35573830827357        3.54158441609494     
   3.81977501033418        4.32049421522170        7.45556950944500     
   7.78682339133401        4.30742343121055        3.62822905058078     
   7.64930389565476       0.462516219824009        1.80581156514930     
   3.57194115346060       0.770449149573191        5.67413088395834     
   3.67480812088976       4.249305136950803E-002   1.74888528004970     
   7.88470270673337       0.101073477866336        5.63659764424723     
   1.73807245173990       0.278054684685910      -1.182813155239486E-003
   5.65704518378083       0.410811714188969        3.93461633535771     
   5.70445124182588       0.472117339104661        7.34285722782580     
   1.66669470631726       0.412131660134129        3.68198016057254     
   3.70294161100180        4.73457499485107        1.60340339357728     
   7.79311377918625        4.62674436376385        5.74455584416330     
   7.64063118658243        4.00939070896687        1.81405927205386     
   3.73765436888371        4.00861000648031        5.41326982604571     
   5.73291984616610        4.34042452754157        7.34772819169283     
   1.79009241519981        4.11093906625378        3.51179713498905     
   1.75375786278750        4.39517436322204      -2.367906900804229E-002
   5.71743709193210        4.46396317964084        3.61072154207764     
   3.73196342745402        2.38354164063392       5.970481063613874E-002
   7.70495912794193        2.42480635029319        4.06289760279755     
   3.86518825626385        6.28372939657391        6.86434152503867     
   7.76632699150151        6.20061153284853        3.40388196602866     
   7.70589502513225        6.22091334850059       0.153329801163057     
   3.69878380949278        6.28211820414668        4.10065013934057     
   3.66955161247881        2.27430482130931        3.22606900669812     
   7.83997971487261        2.29776481270837        7.39666879460224     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.908763228817     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669195283350574       0.749293380526686      -0.371571605745193     
  1.566746293784969E-002 -0.251918267522061       0.134220665876448     
  0.330785603756295      -0.841807545953609       0.643293159334531     
 -0.495227105200446       0.400249834442325       0.121773089005651     
 -0.764100723946415      -0.768701523186753      -0.320980081376359     
 -0.330634210949135      -0.391629651500140      -0.421150452715224     
 -0.378286913576826       0.311189091135221       1.854279091105686E-002
  0.772594964882324      -1.858441742233626E-002  0.309445329372992     
  0.154348812108658       -1.84195671021691      -0.157463564820872     
  0.797685065940493       -1.66137903269678      -0.965599360319997     
  7.332612757898513E-002   1.37719698734035       -1.74568629680462     
  -1.03940639915778      -0.494972396870864       0.392906756315776     
 -0.114109434923401       0.691145404398469       0.212740831237387     
  0.431003084105668       0.206202519854667      -3.497603117228960E-002
  -1.42942044494060       0.812330543782368       0.370365688207478     
 -0.164717195215854      -4.439313396932673E-002   1.81960919313782     
 -0.443304573230980       0.935385474825890      -0.552616831089599     
 -0.392499842121416       0.459405680400334       0.194235773525132     
  0.719176858122481      -0.201661765104989        1.01390092458666     
 -8.187616406376068E-002  0.248669268720296       0.874768760133973     
 -0.243267777061035       0.221263596772272      -0.252834152920430     
  0.463473042171496       0.108400988530635      -0.540987372963065     
  0.550761242920288       8.243060935409044E-002  0.617139099511361     
  0.541487277568317       0.116932357967882      -0.241349549374800     
  0.836456887889338       0.162733103879370       0.114619917916314     
  0.732412827938631      -0.291259521769405       -1.66629730325982     
 -0.134168062138564      -0.599484765295830       -1.78568349000573     
 -0.317833310849667      -0.585082143832667        1.56175170144581     
  0.881015172716812      -0.464249738978261       0.339616719097002     
  -1.27271814770854       0.320565823477609       0.314380416561377     
 -0.257317166859816      -7.206269825260127E-002 -0.549609291757234     
  0.446631768453871      -0.401719262759015       1.171843933250311E-002
  1.268071532962278E-002 -0.505604723652245       0.398052954391309     
 -0.357611096838680       -1.40085618430270      -4.200151319421725E-002
 -0.193148960783743      -0.417934258744821        1.56683701829789     
  0.284733985524780        1.50130472302010       0.182765458771367     
 -0.402093430537699       0.161862008293065      -0.386878248349441     
 -0.271365252649572       0.201885494760488      -0.902677465689161     
  0.524794592757704        1.32772843463779      -5.335375696955665E-002
 -0.136372153196093       0.858629426771180      -0.190527287641898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.2426627413238       -26.4027097743692       -7.81575889000132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.48981536904900      -0.363854166160692        7.29079371382648     
**************************************************
     Configuration num.    351
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.041533779786472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00327013258011      -5.019965417441199E-002 -2.186495429187499E-002
  3.106197900908214E-012   7.82250553255744      -6.740878300930167E-002
  8.638336370923010E-013  3.844142982298436E-012   7.77265387588271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.63340405702376        2.20049513394404        1.74917814054077     
   5.64125114505388        2.41992660612177        5.58134736532422     
   1.64337655629894        6.39812149677435        1.67530414943695     
   5.90816659370519        6.19496395055703        5.53021589109907     
   5.87263452836349        6.45659997369988        1.84436873822019     
   1.77010360210006        6.38183260676661        5.74374299673580     
   5.69137162668087        2.31836813964284        1.72404836792542     
   1.61398347293538        2.51478835423090        5.65194909954881     
   7.69971595571769       0.426615812114829        7.58177823566476     
   3.64659814930687       0.447329251375602        3.81602455255584     
   3.75848982195352       0.310364244464777        7.61449698559821     
   7.76116148004290       0.441902399436641        3.75892923635331     
   7.76471424654771        4.26727011624529        7.60400012143017     
   3.70724891674948        4.37775301301422        3.54122327244850     
   3.80727908859803        4.30258768534588        7.46817454823421     
   7.80714999701605        4.31445549585234        3.61463894658771     
   7.65544874388847       0.480936724859721        1.78781262181539     
   3.60672328117944       0.810159533144522        5.69110644286500     
   3.64611305581943       3.242121226797911E-002   1.73933623235724     
   7.83837457967214       8.422437936233904E-002   5.67406006743783     
   1.72558363914988       0.265578363787975       2.222433789408335E-002
   5.67993174084050       0.419245833721814        3.92914209779922     
   5.73321724912065       0.487308878659358        7.29691605482236     
   1.63232971829231       0.420296933525288        3.66575921321582     
   3.68773218932384        4.75496474981822        1.57134217859306     
   7.82398625825919        4.65539611440219        5.76041694474482     
   7.60653817500261        4.04397143439573        1.81836250298666     
   3.76538547880739        4.00331917714667        5.42870917842706     
   5.76925068709200        4.29702599408269        7.35775393974731     
   1.76274476727864        4.14492038465430        3.47388802678184     
   1.72854493042867        4.41536913642687        7.72936698603188     
   5.74636127076042        4.44850997856164        3.60033387979594     
   3.78666824375879        2.35045627960627       5.469581218507520E-002
   7.67938264373883        2.42567967505042        4.07229827887073     
   3.88307843017406        6.29000198206294        6.85506159319830     
   7.72798681311403        6.23026159670759        3.44459762929685     
   7.70886725544669        6.19536236463764       0.193293728546922     
   3.71545379072184        6.29199526762038        4.05140891936270     
   3.69236083407609        2.23722331199986        3.20238096430664     
   7.84312090372249        2.29853614419245        7.41293042920653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.832393783225     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.597393206783091       0.653431516102164      -0.325384717795067     
  0.105238360128851      -0.309427260812634       9.508242341150108E-002
  0.290084012870822      -0.850521430985071       0.703160958764211     
 -0.365556060596573       0.315733795446607      -5.246860221840586E-002
 -0.810739333400782      -0.760759691992845      -0.176085044667663     
 -0.253677097903393      -0.323880976982959      -0.440059442967113     
 -6.925043421786929E-002  0.274410543624422       3.109214242823577E-002
  0.693912996062816      -8.578131251646998E-002  9.287290568671948E-002
  9.348852742051712E-002  -1.80581611518835      -0.131087926938098     
  0.625164024624109       -1.76655464960004       -1.09169317839179     
  0.214517038158262        1.32081475802539       -1.36586070329028     
  -1.78775499112765      -0.513710507528689       0.409785287856689     
 -0.432124412311264       0.391067626464873       0.844017525176414     
  0.399250473973022      -0.207678640500662      -9.030233860336982E-002
 -0.662382370570180       0.858512704461318       2.609650242767434E-002
 -0.627128372855469       0.225205688427117        2.19382509184918     
 -0.502640530150717       0.883780638775093       2.787625116180837E-002
 -0.629275039046955       0.315169571879536      -0.172939490793552     
  0.876460250185571      -0.216585137468773       0.983313845949894     
  0.251646515017232       0.244999047558895       0.188308536616018     
  2.267617483652274E-002  0.301980266723662      -0.522096274707379     
  5.267020026190014E-002  2.885186610264812E-002 -0.563002490952826     
  0.138808984553244      -8.795895482114693E-002  0.863655384731642     
   1.68789145554630       0.123301511537890      -4.572821597418543E-002
  0.830736423798787       5.285148517843347E-002  0.518155157495017     
  0.712536111840045      -0.311136882597146       -2.07551378475499     
 -3.634335587894240E-002 -0.812272559661012       -2.14384312471562     
 -0.581796006730417      -0.469178653191135        1.20132785659631     
 -2.620654804028760E-002 -0.304483086190481       0.350838057072333     
 -0.309041273874687       0.266343701375115       0.376174626442241     
  0.414143092764200      -0.220281096626012      -0.561751584927629     
 -0.151250050537650      -0.344245048923996       0.115771540210645     
 -0.292647881789883      -4.478981426979676E-003  0.404428809352039     
 -1.863314983887627E-002 -0.971052911697859      -0.113547835216974     
 -0.354468724022478      -0.579876905395433        1.60812405445054     
  0.415996195168994        1.01421049627765       0.145105206113883     
 -0.431501384708083       0.539578897060117      -0.557301003987994     
 -0.357902099008630       2.351880872382841E-002 -0.584881436202371     
  0.276422108334931        2.10836623186148       4.950755845856369E-002
  1.439228662503463E-003   1.00567134774151      -0.212929982952240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0409740027725       -21.3321279075826        1.04595273928621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.42654213206787        1.37794337909750        5.77966628812085     
**************************************************
     Configuration num.    352
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.041533779786472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83233138412353      -1.667348210184301E-002  0.181405542943371     
  3.084644558353751E-012   7.91165176354626       0.364593400370234     
  7.544139530064205E-013  4.072598441749459E-012   7.85037286295445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22708225920863        2.39038977775119        2.10687334731513     
   6.44495002613428        2.41944678171674        6.14329704656638     
   2.26353372269890        6.41480615169444        2.09938135041264     
   6.01979075084046        6.37487499612144        6.10675835886247     
   6.11943589077848        6.49556285486481        2.24136570925906     
   2.25444188944638        6.30227408566943        6.06438050602365     
   6.19752537254248        2.26837651036808        2.21784512133389     
   2.48800992719378        2.43896141176529        6.12706976870979     
  0.375132083133628       0.442153345669965        7.76451871779979     
   4.15591208661757       0.457549602429463        3.96588894661435     
   4.29661633853315       0.515788284898715        7.85866445876088     
  0.425562550562379       0.433520239569617        3.83890019993240     
  0.341566188230127        4.46258982139284        8.01912763215817     
   4.33017846448916        4.35744270176394        4.25791005113513     
   4.33282257647951        4.46738540868205       0.388554574330065     
  0.364667004893085        4.35480526973905        4.02012923157328     
  2.220699471846363E-002  0.369443157353428        1.97988162979994     
   3.91955609633693       0.466452092719942        5.97763762966558     
   4.45390665988299       0.560450282314899        1.96221361048993     
  0.681256814869832       0.787665682115454        5.87832141612533     
   2.32728033154735       0.765452098558597       0.364647169296911     
   6.16185096193893       0.539366695518866        4.19166185815525     
   6.23110165236697       0.273146386407875        7.52209535637010     
   2.31548862001108       0.344584841601812        3.53713643885796     
   4.62802907299103        4.22670704287375        2.27867339085748     
  0.901917240678450        4.10929131880728        5.91292606668128     
   7.68652854493693        4.72654486764526        2.32249120582509     
   3.96491887860865        4.64602464479259        6.13919072979843     
   6.25400388747963        4.57327026893439        7.80418627651076     
   2.40297391668064        4.33184894742014        3.91688511296831     
   2.34904462681090        4.37695053881709       0.732956442502546     
   6.31475977322831        4.32732651700930        4.64055953135692     
   4.60690651547648        2.44317705291574        7.89532346067670     
  0.530222694748994        2.48433011931876        3.71854832828361     
   4.24733212056211        6.46031731079057       0.806501319202640     
  0.316901012826757        6.28776247436980        4.51249413615206     
  0.614732498442984        6.41113296545267        8.05432085809172     
   4.38455252133252        6.36987016658980        4.10733874095618     
   4.31001497056976        2.33902008838264        4.23383860395130     
  0.130301521981289        2.41538690178640       0.219023628190046     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.459349957251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.879379399529761       0.506101014183974      -0.253764749285086     
 -7.598166928416442E-002 -0.267519640606864       2.994089983969268E-002
 -0.160904496713968      -9.640645234773569E-002  0.892688691790861     
  0.340605044712276       0.292549604955738       1.726453343180465E-002
  7.921808757113900E-002 -1.974093586661263E-002  0.573213720902221     
 -0.328728477953613       0.140033348456250      -3.566374970319865E-002
  0.129418622225301       0.664662183878233       4.637591831301121E-002
  0.221190767611339       0.360985751933184       6.470382035706927E-002
 -3.888609191028779E-002  0.798565223910720       0.678835039456751     
   1.72966326206315      -0.495711829725472       0.119610338302885     
 -0.283900979262838      -0.164012702437331       0.984433970075678     
  -1.50548648941133       0.154301726716136        1.77691218447310     
  0.395719061559690      -0.547589472443687       0.162096178630411     
 -8.163137590581686E-002 -1.563908088795729E-002  -1.74360096095427     
  0.113060306711511      -0.473311723021751       -1.04793400444759     
  0.800564134596163        1.00654686683909       0.680428274803947     
  0.300038440629255      -0.586446614803799       -1.46958748858378     
  4.331746944027594E-002  -1.40754517614847      -0.937873716388430     
  0.182071164801758       0.304714089942167       0.872701826993384     
  7.850512576602752E-003 -0.702836956165574      -0.782332640707013     
 -0.138648245464259      -0.535195484797592      -0.531696346285342     
  0.906543765304452      -0.157065996961088       0.437975548214282     
  0.409162777483611      -0.395278527109887       0.373372674424904     
 -0.655895428979303      -0.310634812765167       0.327201571723921     
  0.213322449816575      -0.154546708860319       0.353482841559667     
  -1.33681418311531       0.688895081768317        1.70414444389249     
  0.786780975538845      -0.878084568557347      -0.279481694890479     
  0.389832630679278      -0.124823660437340        1.60918445875301     
  0.149160410925640       0.169640591705542      -7.854627505310878E-002
 -0.371044487279894       0.598054847435035      -0.638511706167613     
 -0.359381428926220      -0.275432257624627       -1.02355104974177     
 -0.714420647392063      -5.761951547927092E-002 -0.319245905294034     
 -0.371155283020336       0.672390990466540      -0.253167081108302     
 -0.880500437165752       -1.47178247555267      -5.673234236224348E-002
 -0.524293981193438      -0.620927717674535       -1.55465284499462     
  4.326086330927974E-002   1.35620958186690      -0.347527471346966     
 -4.170689758494341E-002  0.124155622318275      -0.727934680380184     
 -0.198808932562423      -0.137193797901638       0.185824882090229     
 -0.291668188108017        1.43071336456778       0.124709373156804     
  0.261631254539640       0.617459802070828       6.524184416916462E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0795839788570       -24.0730823952941       -29.9501140859231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.12024681698707       -29.6004921184222       -10.6078339235199     
**************************************************
     Configuration num.    353
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.055611358349223E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89823900274268       9.293455414780331E-002  2.033203462668108E-002
  3.087588556001394E-012   7.86626764285409      -8.407403033478943E-002
  6.035843554058917E-013  4.470759747687422E-012   7.78958856935951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.37541980829454        2.51888926522399        2.03388206876032     
   6.43224393817158        2.57762439506451        5.83463925356652     
   2.32627637068557        6.48104717701045        1.90612841776671     
   6.33140816277697        6.43741267942165        5.72697969401426     
   6.46664241426114        6.34782536815104        1.74168544778138     
   2.47117516351292        6.41162216164266        5.66729783329093     
   6.45065422395063        2.58537620541870        1.90466329307761     
   2.44767629879254        2.44194134866594        5.68965484579358     
  0.512721436198890       0.457359754918404       3.568200701918647E-002
   4.37649769949343       0.481690450718563        3.74951997188163     
   4.35637286578600       0.509976603578905        7.71362826382250     
  0.554465111217709       0.386835433805728        3.95873854344064     
  0.464074482128815        4.38634066709238        7.62793770545211     
   4.40108414074589        4.52310808797071        3.73039882497481     
   4.28471740445025        4.44392943758646        7.68248632721929     
  0.383383673082538        4.39486389922290        3.75431308099918     
  0.108853574156731       0.423948898950964        1.96008823661776     
   4.03845303539146       0.532471598180713        5.66125094201996     
   4.85009053193969       0.430351170826604        1.87797349226123     
  0.887788714466337       0.439405513917417        5.88121848290739     
   2.42427032948131       0.535412944637193       0.418974434682062     
   6.60941950764855       0.899812379529962        4.23136918047348     
   6.28076608340236       0.198944116353316        7.65979072708355     
   2.51477226449798       0.333735314211437        3.52029759806381     
   4.19016638112611        4.34151567977340        1.83946992062121     
  0.478197188525140        4.46150242797892        5.73437303904723     
  0.370839253468049        4.41223509278838        1.83523624413328     
   4.39674932121127        4.69193628883692        5.84450454545923     
   6.36602445642754        4.64708797277335        7.60254839686158     
   2.44329567641731        4.86885714523566        3.70990440490465     
   2.33361518184362        4.14989755262248       1.824800925741365E-002
   6.37661964255043        4.03275846471754        3.64078043162637     
   4.57090197988172        2.46929978965991        7.77294276620988     
  0.777173725649904        2.35610710618088        3.77880490712812     
   3.91561011293120        6.37555720640274        7.71800047855114     
  1.644225907655061E-002   6.28393931391326        3.94677771404905     
  0.804734060979634        6.38992917252365        7.64285263048368     
   4.74170914542725        6.41520248304135        3.71632001787331     
   4.27444505558064        2.49762175307692        3.83397223400202     
  0.255964761872735        2.41652108951049        7.66074947850440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.502538740668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.494361276157385       5.682026728003512E-002 -0.769145608168425     
 -0.473514078605683       0.218789139480303       7.338866081660507E-002
  0.206830249675406       -1.11539875454331       -1.28692464987289     
 -0.163717257456426       0.169056595255455       0.357898689439358     
 -0.404643770390166       0.569385606909709       6.059930966944588E-002
 -0.186392920143679      -0.252506643295831       0.410043253837128     
 -0.449636477464014       -1.45715767381105      -0.768119246782981     
  5.030948503970650E-002  0.276813223760992       0.316283021752924     
 -0.582242230672139      -0.284732642425750      -0.598639372283613     
   2.16757547161279       0.539959511193673       0.312504707832123     
 -0.301335136695721      -0.144620259915436       0.578019610893410     
  -1.01080164977382       0.298401900574015       -1.12039746702764     
 -0.365336466504637       0.584930589312589       0.881443631345004     
  0.247787032751365      -0.999554693327188       0.619718708502631     
  0.493415252684963      -6.903661138079491E-003   1.36385512816680     
   1.02114478056591      -0.200748624566244        1.11288931657029     
  0.441494962330632      -0.327627990021324       0.272952256555141     
  0.334778377956614      -0.161410805808755        1.73192422787067     
 -0.356840236427738       0.311422282626445      -0.121423742877058     
 -0.164371245788122       0.251351910018074      -0.118155244692371     
  0.199895326485728        1.29212726301623      -8.745219705101277E-002
  -1.59414644947864      -0.869405192794230      -9.590040983728472E-002
   1.12608478354962       0.159994112140364      -0.960959711192148     
  -1.03205939433183       6.412776834845015E-002  0.279009393685097     
  0.822684750428671       0.348876734379187       0.332837999149532     
 -0.101385847099378      -0.587829318867658      -0.868104272553344     
  0.154240988949715       1.373851143174971E-002 -0.412924197388185     
  8.011623619725319E-002 -0.716320005494606       -2.73078211031049     
 -0.668028619994035       0.275188112668034       0.289663720739877     
 -0.860011519008301      -0.435835358078460       0.613500628203110     
   1.16233846689029      -0.581435030766887      -0.479962047312497     
 -0.378536131951672       0.853149799840379        1.33644814243160     
  9.006547863694102E-002 -0.197617213047822      -0.670851649434464     
  0.350872686881359       0.881351957290877       0.424170895547085     
  0.536288195327252       0.375537887853733       0.162413537496330     
  0.623456469638550        1.07664416757435      -0.905195772843991     
 -0.694686844165816      -0.746679870731056       0.260848228736943     
 -3.197590130177433E-002  0.670660896135099      -4.329483188302721E-002
 -0.585251625741815      -0.127834122091185       6.239268042306467E-002
 -0.199789842530856      -7.703150070002918E-002  0.189807294301913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3848329257745       -16.5788157156785       -1.17449357208111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5426636781089        15.7187947136985       -8.95401878430074     
**************************************************
     Configuration num.    354
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.055611358349223E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89596416515175       9.675004454155986E-002  2.099233722282699E-002
  3.082590806273353E-012   7.85719350854844      -9.778803227926579E-002
  6.074607410040995E-013  4.469097853290310E-012   7.79551199751478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.37838089019284        2.52711133983278        2.01937764501216     
   6.42990283148167        2.58979423774732        5.83832428131134     
   2.35336712370326        6.47407007928009        1.90063663984327     
   6.35292152316749        6.43239137405348        5.69524978270748     
   6.46839183475548        6.34616009539263        1.74483108836846     
   2.47130196646119        6.41387853684476        5.68357320303242     
   6.44410774209661        2.58077351860322        1.89272166474642     
   2.43122863503273        2.44107045900156        5.68654447853169     
  0.485933726086429       0.452434032162992       2.882741011082994E-002
   4.36603127345464       0.471359225109987        3.74981106020187     
   4.36200228403169       0.532283163962513        7.71462788817168     
  0.561410786426348       0.390791550290858        3.96686992485918     
  0.458533871742610        4.37801625292369        7.61289157370037     
   4.40052178715994        4.51359038459837        3.73155679687681     
   4.28053009927731        4.44496738842589        7.70977267790316     
  0.399443094306082        4.36667895533386        3.74527237530335     
  0.152129342948975       0.415454497412734        1.92733622069143     
   4.03355374173686       0.572620493811169        5.68704408655549     
   4.87989637732914       0.418978335567186        1.87776667048372     
  0.906491540350018       0.438972397263092        5.87948898802882     
   2.40385094736854       0.501059337924266       0.438350351384402     
   6.63146050392018       0.916077587094032        4.22087907488884     
   6.33376036208187       0.189066113142896        7.68176023806492     
   2.50529920957479       0.327039057254526        3.54308952181625     
   4.21493418583730        4.32991049122111        1.84815590786242     
  0.487450069864532        4.43832291254945        5.68175925512852     
  0.341740161245061        4.37610088341226        1.84957314377119     
   4.41855294424876        4.69706215872486        5.86655588365727     
   6.35988992899080        4.61462415707285        7.67076128795418     
   2.42588437658486        4.86575885154768        3.68477717637799     
   2.34519784131655        4.11309282213900      -2.095386686577319E-002
   6.36924533026653        4.03123478014257        3.59127726767078     
   4.53000159926708        2.50919570249069        7.76829446087571     
  0.761400186532460        2.30971966312775        3.74318249535348     
   3.95330398002289        6.40908329004410        7.69718496989445     
  5.181293561800789E-002   6.29339256369278        3.90902184367638     
  0.777086123624492        6.40620373120914        7.62721139337112     
   4.68853428458512        6.42680640378434        3.69238750363001     
   4.22640154592067        2.53106791886903        3.86557875086725     
  0.222168246538324        2.39468131182162        7.63925690057247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.338852386649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.456696175054928      -0.101703200162975      -0.769770766362271     
 -0.638553415126133       0.186639930949656      -3.293069251141263E-002
  5.277025172068909E-002 -0.991615970888050       -1.35461867711618     
 -0.246674854935547       0.161281470931780       0.522801164621601     
 -0.310540900422087       0.490858316491731       3.251725398131903E-003
 -7.043599435895402E-002 -0.320569566570524       0.299752328030817     
 -0.386568266646345       -1.56861623465784      -0.909244890756551     
  9.731909880358604E-002  0.311729256357621       0.356259759361051     
 -0.238900314125735      -0.147584115723095      -0.714892797995150     
   2.02982550304161        1.01946124209576       0.546771739822533     
 -8.777093339901687E-002 -0.222434760223860       0.748757374970525     
 -0.869731932497877       2.451835240894224E-002  -1.44876960416147     
 -0.269244721425606       0.542641900069337       0.796845268043735     
  0.107283418350385      -0.714921061656778       0.658005908263638     
  0.703526060885120       0.320201025756360       0.845341469321389     
  0.648063277586619       0.120455449002012       0.936067615223538     
  0.188288522206575      -0.296159022918350       0.854748126955703     
  0.395893460624735      -0.306001361265348        1.30030365425970     
 -0.560728862628326       0.505038233196421      -3.947930490390598E-002
 -0.285645610752202       0.269513800151410      -0.110373386250142     
  0.585256718389136        1.56395083752415      -0.215711806779387     
  -1.89703517176458      -0.910152750211782       4.075870491649918E-002
  0.350864282595520       0.302967745022570       -1.14249756486084     
 -0.817899398826784       0.111634674030724       0.218677376576634     
  0.579880968526854       0.406763436793285       0.265333618631975     
 -0.235894529326489      -0.546934924530073       0.306444730149527     
  0.509440520517150       8.995320589558928E-002  -1.31285873412081     
  6.215822212660029E-002 -0.635024340406848       -2.75731768860242     
 -0.616078808214043       0.407422587358567       3.830405677229535E-002
 -0.601880346806750      -0.506271334613159       0.741959471457373     
  0.744854321772069      -0.340719741226687      -0.389210481972564     
 -0.287425599847664        1.03162103825524        1.78605543927945     
  0.172770152211608      -0.850888881524844      -0.565734789647400     
  0.482665106879103        1.63305047970592       0.471264261913906     
  0.520705632681259      -1.558529970827359E-002  0.274565743120870     
  0.466727492099741       0.487969302691720      -0.751547256191088     
 -0.503961135688113       -1.45770883025610       0.194816818143756     
  0.232820419145736       0.200013876342165       0.137194829699228     
 -0.434730814670762      -0.488807131651474      -3.897609572391383E-002
 -3.466249700611059E-002  0.244469532339905       0.201036367821068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0449962837367       -13.0441991774480        1.00574122740549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2728202200737        17.0047484100445       -9.30391241607198     
**************************************************
     Configuration num.    355
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.055611358349223E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89293809312032       9.936051168942467E-002  2.302574915083856E-002
  3.081190606541992E-012   7.84699363991461      -0.111548109397497     
  6.058808643702612E-013  4.477846872602519E-012   7.80266110985248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.38347424016091        2.53495826344742        2.00207685477939     
   6.42531958481871        2.60093347620540        5.84451148653270     
   2.37822013011290        6.46302580181006        1.89275009568245     
   6.37334348297449        6.42381975004209        5.66745033201447     
   6.46815885882148        6.34412804032974        1.74996815049743     
   2.47078252235286        6.41314042271147        5.70065559226365     
   6.43631687467570        2.57131983653121        1.87856051250586     
   2.41405599311216        2.44077734084389        5.68433395578264     
  0.459952053166181       0.445160205825622       1.930071370181828E-002
   4.35871451456276       0.463294486038306        3.75189053881386     
   4.36728419257770       0.552223689472608        7.71908181837296     
  0.565318344324148       0.394840092602376        3.97218757302800     
  0.451756093971232        4.37033801520077        7.60200264880225     
   4.39924356655830        4.50140090998942        3.73662449004213     
   4.27773006922892        4.44350366668841        7.74058796685046     
  0.418238904970591        4.33780201445803        3.74019492447655     
  0.196925577767785       0.402833411434892        1.90829911985494     
   4.03790406405029       0.601049710384947        5.73469629317450     
   4.90364306086052       0.414332574077255        1.87592787764905     
  0.921943201267070       0.440746438641565        5.87536568408871     
   2.38531732995387       0.488673409520233       0.453957879850018     
   6.62872969921146       0.917670131032088        4.21167031618320     
   6.39177797039002       0.183133474744611        7.68923362531596     
   2.48586262824557       0.319303497911257        3.57044125064622     
   4.24861808678482        4.32082877434458        1.86353025529181     
  0.494101447574046        4.40794861019092        5.63460632984774     
  0.320999320635878        4.33820660198551        1.84334687665208     
   4.43682302073067        4.68850848389062        5.84687024875335     
   6.34196767228788        4.58690411829993        7.74008504422840     
   2.40280607649468        4.85291372458786        3.66963883317511     
   2.36973698025626        4.07263290391768        7.73634942603658     
   6.35767485722462        4.04734349817447        3.56885938248388     
   4.49105026120117        2.53487835733366        7.75408864408605     
  0.749764140760268        2.28599142061822        3.71641398586184     
   3.99592903120257        6.44338361669562        7.68149721402569     
  8.949282047790955E-002   6.30948483921882        3.86044866800340     
  0.740226394079880        6.39748920801178        7.61653736539006     
   4.64220285919099        6.43694293397788        3.67166087684046     
   4.17111128580733        2.55726812818981        3.89957149341347     
  0.190219690312378        2.37491350108760        7.62450404087073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.276175392824     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383501407549405      -0.180813809119869      -0.727383338424938     
 -0.803483838363142       0.177852380128570      -0.190986971223177     
 -6.873527719695864E-002 -0.868857393078583       -1.28907970808019     
 -0.324794229450264       9.886165056111523E-002  0.540878612115830     
 -0.208451833610162       0.319033457610219      -1.974015213047000E-002
  7.216474427585498E-002 -0.430255578449168       0.185157019862207     
 -0.321024540234736       -1.39746736257334      -0.774052696719090     
  0.166257000509543       0.366886310921537       0.418617522304166     
  0.401009737605001      -2.306243279004642E-002 -0.700253369035173     
   1.76314432048320        1.54570032457411       0.891878606890287     
  9.953966125242304E-002 -0.335247785142076       0.965381769880727     
 -0.946204821845348      -6.045120672415233E-002  -1.67075675763466     
 -0.136920140622400       0.413968099587047       0.733081336601428     
 -7.406712051768401E-002 -0.362147370376010       0.872279132883027     
   1.04558921989849       0.712986231810800      -0.191760847042010     
  0.258339278534148       0.459052835744420       0.313036594833898     
 -3.977133488238770E-002 -0.203340623170741        1.12086340262512     
  0.349938641890094      -0.427582162891816       0.531557914857887     
 -0.741077178443928       0.652427578982228       7.295614446185010E-002
 -0.446192668801639       0.226778886792014       4.764188061749964E-002
  0.815772704302164        1.61610444170055      -0.373759864222792     
  -1.97464794735677      -0.859532291358529       0.168014882784331     
 -0.552763211754936       0.358827773977813       -1.21785671642364     
 -0.275249398855011       0.132794258131218       0.148507187051806     
  0.277295883342523       0.368833268160736      -9.896788579048324E-002
 -0.333535188478778      -0.421353940296783        1.34766191561941     
  0.728223555865195       0.154144268083856       -1.59969345540706     
  1.980777825371425E-002 -0.524526246660848       -1.87682108574262     
 -0.408927960576349       0.457803378627753      -0.191072322591340     
 -0.227720801361969      -0.503283325822334       0.741448878798232     
 -2.054821479239625E-002 -0.132423977641713      -0.287629066093010     
 -0.143425688505824       0.932756143508417        1.85404179965305     
  0.288537502813404       -1.20934346128401      -0.376959150114301     
  0.517293971486011        2.03206160896966       0.460691139319475     
  0.524968959617489      -0.469714374982506       0.295631481144200     
  0.275365062844558      -0.162303729769828      -0.492772138811041     
 -0.280562865392713       -1.65755577976650       7.940748355235488E-002
  0.433208204244230      -0.414032480454343       0.224862585296669     
 -0.239607028623777      -0.741708886462203      -0.181442766994153     
  0.148806504281884       0.360126357039351       0.247560165442663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.77593810509634       -9.24836156508871      -0.756025365910057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2993701573525        17.5448562761797       -8.13626649921163     
**************************************************
     Configuration num.    356
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.055611358349223E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89023940189140       0.101322068071298       2.468127022131069E-002
  3.065354520033643E-012   7.83765002043871      -0.125004136323559     
  5.902734391158926E-013  4.504091716564198E-012   7.81097658131481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.39054096530854        2.54251480847320        1.98223971395274     
   6.41834255673848        2.61163056872774        5.85040933030276     
   2.40149557628459        6.45158640556144        1.88118177694387     
   6.39325445806791        6.41597674124026        5.64271850494536     
   6.46814062213990        6.34289526098268        1.75421984565535     
   2.47177191337053        6.41261630917964        5.71769205299010     
   6.42875724265463        2.55790463512298        1.86153433793772     
   2.39614682456325        2.44205793177244        5.68503755271640     
  0.434121549057896       0.438390742713030       8.910978662824733E-003
   4.35539336407470       0.459707448903550        3.75578632569325     
   4.37305539385065       0.570281128646631        7.72606370526751     
  0.567165035646502       0.398694701575230        3.97363917524230     
  0.444422275176224        4.36373190895185        7.59469688297669     
   4.39810078608471        4.48768486186734        3.74417678943163     
   4.27730496909852        4.44223065705740      -3.927039377567121E-002
  0.436985797918472        4.31029688659694        3.73561816758260     
  0.235336240218071       0.388632396800423        1.90279706266930     
   4.05140617017060       0.619311230293327        5.78987254571000     
   4.91301126984471       0.420853216067796        1.87451584332125     
  0.936162443010825       0.447442528268335        5.87226875784618     
   2.38104486040323       0.500654421865620       0.462577543849277     
   6.59885508234802       0.907718015802892        4.20496479408163     
   6.44677839591962       0.183751212211177        7.68188456963477     
   2.46280955512310       0.312589472846532        3.59767757204975     
   4.28495163089212        4.31584355421871        1.87784618529785     
  0.498689717596190        4.37056664022282        5.60583133758531     
  0.310481141648032        4.29726158472132        1.81036322660633     
   4.45384717348557        4.67158404009707        5.80055503973979     
   6.32125888742373        4.56447582263106      -6.377759531563144E-003
   2.37636044668432        4.82787611917364        3.66401304281707     
   2.39100317359488        4.03304312982087        7.69212919714338     
   6.34501642008335        4.08211029752118        3.57645001961640     
   4.45819632670297        2.54172987604270        7.73687187687814     
  0.746707832434961        2.28867543088237        3.69869598757504     
   4.04492568684981        6.47296342455501        7.67114952915825     
  0.128487476542406        6.32583110835581        3.80755822005726     
  0.701003226719910        6.36617218860525        7.60548225329577     
   4.60548978708332        6.43945830250930        3.65412079555890     
   4.11184449796643        2.57161486987128        3.93357913993363     
  0.163276350851909        2.35936289697839        7.61235514146870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.307562557784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.296177495023904      -0.268058607198554      -0.686016531568441     
 -0.923066053226736       0.131810772931888      -0.329884029152861     
 -0.183835316428769      -0.678014815174546       -1.18149053646431     
 -0.386402198266666       5.195243158834380E-002  0.476209551157666     
 -0.125579030792912       0.212672172160816      -3.080400432961855E-002
  0.184643216546828      -0.497361612799112       0.108153071815315     
 -0.232578955355778       -1.05750618529873      -0.442232521545057     
  0.230500387661107       0.339312509060318       0.501545051497050     
   1.45563114746625       4.037454105236015E-002 -0.617018890346554     
   1.47428408478590        2.01414956380714        1.22338801104666     
  0.173314571154770      -0.477053744007358        1.26042645986308     
  -1.30754419476972       0.222539197508543       -1.78961987681687     
 -2.840387204817538E-002  0.141678685045349       0.725106881741003     
 -0.341762410451608      -0.118663306044773        1.06528085365535     
   1.29732777883213       0.887821549293700       -1.13811822038780     
 -0.163876289173480       0.754367563234224      -0.424680735473206     
 -0.234800352838159      -0.117505944462673        1.12176751882800     
  0.223634132618992      -0.519545723142432      -0.333337175579177     
 -0.794154803785816       0.704006047621172       0.151795690137268     
 -0.589114380518357       0.111130940099774       0.230601549066417     
  0.864513968571822        1.41877917547515      -0.493821192417427     
  -1.70465723743735      -0.776833230844408       0.225185368472619     
  -1.67139528076211       0.287448945563397       -1.20418523001175     
  0.390616183857895       9.911962053855489E-002  6.977488465125219E-002
 -1.819658584791534E-002  0.268470494008156      -0.562756125623773     
 -0.432775479903125      -0.230058634979748        1.87727609973344     
  0.844622193133550       0.224878466768666       -1.17565822264921     
 -2.284047892802318E-003 -0.354365029766508      -0.723281273235512     
 -0.155551653547791       0.446733647703974      -0.430157608584893     
  0.247811019862202      -0.387945716060976       0.626451027400618     
 -0.696820262268034       0.123853344093511      -0.164235913384355     
  7.843031315082370E-002  0.610549478345207        1.54221651185955     
  0.452475941886985       -1.14013009674211      -0.157080406518529     
  0.397508816761763        1.84433914411400       0.445261286345360     
  0.468295221377399      -0.924741332204290       0.270309632562878     
  9.869308015053593E-002 -0.687410827528584      -0.206846483067765     
 -1.815735691614074E-002  -1.35193292924976       2.724620352317031E-002
  0.562069277445414      -0.890076286405441       0.221889166057503     
  3.076903144480249E-002 -0.865904600656510      -0.391099029748313     
  0.241631916036731       0.402361116398678       0.315375615006736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.18120637877668       -6.83246638699762       -2.94305249720959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.57913420422320        18.4341265239896       -5.97391472969936     
**************************************************
     Configuration num.    357
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.055611358349223E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82011439946062      -5.863503314190927E-002 -0.201153084494355     
  2.882732051715765E-012   7.83403873617915       0.109486466034348     
  3.617583866850353E-013  4.896475534405173E-012   7.91962595088508     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.58117531009406        2.25323606050339        1.80262981104276     
   6.29560557145834        2.30618411177134        5.61397082982465     
   2.39581101670026        6.19659499668225        2.05534967358375     
   6.40253925038216        6.36521604767336        5.79698459839987     
   6.17857890016062        6.43249511569702        1.71551502726180     
   2.45480288750582        6.17994208597744        6.01744711522115     
   6.33471077712322        2.45895140863284        1.81712535523667     
   2.28325758377017        2.30004178250744        5.94261663740932     
  0.527472484962027       0.517776056531270        7.90353221826435     
   4.35321495992011       0.506793968212500        3.65552799033274     
   4.36827340733533       0.403044354730059        7.66320441557142     
  0.495863086249735       0.521320991413601        3.84917091548565     
  0.587612529101347        4.45342193711628        7.90237383226106     
   4.32454700332552        4.41142858912246        3.86707909938093     
   4.47387475375594        4.32061370098761        7.78540952494012     
  0.529569181342401        4.41595024272186        3.94120617085839     
  0.261164412826486       0.733486025931324        1.93923873310101     
   4.06285927792267       0.111248026572878        5.65607689018573     
   4.77481243547844       0.647558616443273        1.64435626916739     
  0.675470179228371       0.461364277237986        5.87890665993951     
   2.48541919322794       0.788609896403901        7.86013545427178     
   6.36219128174385       0.674313934425469        3.79606274431606     
   6.41652950300134       0.118748349120363        7.52980562982053     
   2.39019946724107       0.195528530022382        3.44275340267181     
   4.20422929218769        4.13445315152085        1.90364257673096     
  0.352796712811643        4.57823317038561        5.95586178880814     
  0.956356741173718        4.05453398211919        1.98338600937644     
   4.65483150939212        4.29232359647845        5.85273928461842     
   6.44702496336531        4.53620532480532       0.392460791895325     
   2.47719220345930        4.75321300245391        4.02789087524170     
   2.52169911298230        4.22732548615431        7.43272608425070     
   6.44538440988904        4.17419086330303        3.74131693255600     
   4.77522001956663        2.38083047834780        7.62299250136369     
  0.729817943011994        2.44222013007093        4.00101079652548     
   3.94905894159595        6.37793314113613       5.963898461328685E-002
  0.271488453677586        6.33271289897324        3.86125412826193     
  0.947695971089490        6.36472622884291        7.93186971487344     
   4.54845789679408        6.33636505178524        3.33786305765042     
   4.01129130707234        2.37991438740374        3.72343589233065     
   7.79151766002289        2.35836004072156        7.42285156377908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.092969937898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.529647647081888       0.632918058816866       0.273499409523758     
 -1.787240335484543E-003  0.446761438586775       7.283079684548345E-002
  0.105293054320078      -0.150591655400830      -0.734783774992690     
  0.135715119322721      -0.298427199700262      -0.708197324350281     
   1.11201681048765       0.235527034531685       0.581799905541520     
 -0.475121424129641       0.725174984473593      -0.541015945924737     
  0.490665466156396       0.524694112260164      -0.354510482620215     
  0.581980106106958       0.386287784702732      -0.691137577749301     
 -0.571679704352973      -0.477091601025954      -0.669853698384018     
  0.127057982950240       -1.93393182879129       0.252215973907417     
   1.12945808602140        1.17856191360616      -0.258773473389320     
  2.014728767853985E-002 -0.698011479482186      -4.207565185738971E-002
 -0.900449057240208       -1.34205095887916       0.877468082601311     
   1.85246507323997      -0.805794800503216      -0.766419974559456     
 -0.233070895212895       1.446364483878942E-002   1.05088467942733     
  0.279728124945999      -0.774864601811068       0.122308580955250     
  0.336424328798514      -0.470913664353936      -0.868048037319998     
  0.890031126319485       0.929639649736199      -0.337644204792683     
 -0.882332433900523      -8.402396919555856E-002  0.963881545850189     
 -0.239100473045326      -0.565579005709449      -0.407765585266795     
 -0.458093985550970       2.355567805437529E-002  0.301710407020697     
 -0.712664057178648      -0.194341400750408       0.560112380068788     
 -0.938152400312175      -0.544425170998093      -0.510676224183504     
  0.526490571310580       0.440506355858514       0.328141780147547     
  0.120803074996587       0.437245761402640      -0.836311976120228     
 -0.417277580209435       7.113995944606100E-002 -0.358955737212908     
 -0.767495625714647       0.899733347455762      -0.768475550390331     
  0.130428399629756        1.04890060479833      -0.855063407848199     
  0.109058161353759       0.148496969277103       -1.32869455186578     
 -0.518661926873445      -0.330171448181554       0.562494909930196     
 -0.275067730586046      -0.952458843882312       0.477391525523887     
  -1.44318933077886      -0.346821792020075      -0.390809148922037     
 -0.490193772628182      -1.224929782349655E-002 -0.236224450706642     
  9.338971356356485E-002  0.189438742687163       0.452817998193783     
   1.02721805261365       -1.37345121016013       0.146827447116675     
 -0.165955813026646       0.995388786371390      -0.361800842069893     
 -0.795305414804660       0.398926571234331       0.992831003504129     
 -0.276814016683971       7.516113887915006E-002   1.64834761973201     
  0.426736873513364       0.854677742064797        1.44642638231068     
   1.59663248629834       0.690176364037872       0.914381621676529     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9537464448401       -14.9105114091789       -25.1075246532533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.06643421989980       -5.50007570257655        18.7080694564922     
**************************************************
     Configuration num.    358
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.060831234273931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81906117332222      -5.779636192738126E-002 -0.207465433143307     
  2.886739727542652E-012   7.83726189013237       0.120515312480201     
  3.567272347660918E-013  4.893191524651303E-012   7.91286429017547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.56061723877479        2.24312538432737        1.81924707867274     
   6.31238039276903        2.30832943028518        5.60152361773978     
   2.38523436705318        6.19241861888006        2.05740165775549     
   6.39758017734354        6.38287913250633        5.80375237968083     
   6.17655275273641        6.44547609288814        1.70551288142302     
   2.45712123092530        6.18887087778256        6.00925857630571     
   6.34589293443613        2.46340804460178        1.81480929481207     
   2.29745371213761        2.30148300175339        5.93634693888920     
  0.545119685713673       0.526833105154848       7.657562544477155E-003
   4.37296525846144       0.505825400549350        3.63218428111688     
   4.36844346692774       0.409052006603237        7.64963537149045     
  0.482203045894043       0.516234821573056        3.85852707033114     
  0.568345696091095        4.43388983313770        7.90268295956595     
   4.32116277866208        4.40782534784782        3.86568907740084     
   4.46490554154581        4.31869585520671        7.77861067500071     
  0.537585565316592        4.42925005759707        3.92647296265946     
  0.232332819573618       0.748971591019960        1.95447950440132     
   4.01268172614597       0.112770556869292        5.65594473194307     
   4.76628181560786       0.671131651143077        1.62156559038981     
  0.624855272986505       0.472706017011861        5.86350164514792     
   2.47442468757705       0.852759325960604        7.82521884638752     
   6.38158820875404       0.675771714551196        3.79002620304859     
   6.42059911102274       0.147326458019496        7.50115393303379     
   2.42736872277392       0.186104826674770        3.46331868638416     
   4.21984769429084        4.13703855531478        1.93174580161849     
  0.365414905808596        4.60052589310317        5.96752885310955     
  0.937754176189390        4.06033990699983        1.93836401374550     
   4.63914594897929        4.25219455371968        5.84588130665669     
   6.43205407380307        4.52112666519203       0.420649243609370     
   2.47539436356458        4.71843646527375        4.05013031261062     
   2.53251921775556        4.21742596902110        7.42913359990944     
   6.43451546411614        4.15325460708942        3.76211481487006     
   4.76810446313662        2.36778364182637        7.58964299573633     
  0.692887480267892        2.49882620948203        4.03035693261209     
   3.95651800880692        6.37781477244221       4.991415907371478E-002
  0.289365894999111        6.34863114188162        3.84224524790277     
  0.903634385726616        6.34780113759050        7.91463170608717     
   4.54161050897670        6.35059422228565        3.33615753687108     
   4.01994949938859        2.40834637762072        3.70036581067383     
   7.81276920063569        2.39672246593066        7.45646471993350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.983399707558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.420209857908246       0.730177605767256       0.258464669711640     
  9.065848243750790E-002  0.431698771526935       0.247199046372605     
  0.183520343286603      -0.115928764596560      -0.721096057998918     
  0.172112044207439      -0.357660436205432      -0.656226188683541     
   1.03785424273888       0.227257186027186       0.515203871105705     
 -0.661378188779503       0.533386337239452      -0.397619750257060     
  0.318244451067115       0.578005620955902      -0.325563242747336     
  0.561162658379225       0.450913066510559      -0.887553164331847     
  -1.07596576456091      -0.553107516272474       -1.07884724175106     
 -7.274204802559862E-002  -1.51823321188634       0.470624812903382     
  0.922862637554887        1.22539105922302      -0.424260482526322     
  0.658790834716386      -0.396479856103467      -0.118085658170195     
 -0.569653787562143       -1.22387805681771       0.789785422107501     
   2.00698008913160      -0.627470512558480      -0.616477978289573     
 -0.117212775314059      -0.200825634201176        1.14025235992577     
 -0.222513672419461      -0.570167665494207       0.345389206043327     
  0.646193184656019      -0.493445231371987      -0.957240308029405     
   1.24139249536244        1.09878121193757      -0.462846582112499     
 -0.780060556410749      -0.207796424901328        1.20303519477035     
 -3.396291411395137E-002 -0.468321685491353      -6.126326770545851E-002
 -0.164225934270362      -0.348265506439787       0.536223614182862     
  -1.11885890744118      -0.209421652125368       0.504247487131429     
 -0.994522976600543      -0.632379326276102      -0.396975717879594     
 -0.138033921309320       0.478623517762357       0.198356979435264     
 -3.258308904152122E-002  0.496912003662031       -1.31054837278767     
 -0.547454438790403       8.041859640636567E-002 -0.792005482560241     
 -0.554152663047177       0.859315638069570      -8.302570705343819E-002
  0.168942083402731        1.18999937259413      -0.755901558739437     
  0.169274327393961       0.271101499176119       -1.46536230964055     
 -0.567601059101622      -0.234441073831935       0.302040448713216     
 -0.687372144972207      -0.781980359464257       0.486866289560960     
  -1.18635821242252      -8.581942855330373E-002 -0.444023781581484     
 -0.425412323504460       0.234078949381474      -0.160496509563866     
  0.210686702183836      -0.821180338461076       0.302776048595836     
  0.945120085141000       -1.29092726914955       0.265050203899504     
 -0.178241857893151       0.982969036264034      -0.319656221546115     
 -0.548244037605055       0.775443221587139        1.11842653774162     
 -0.159144483000110      -2.207339852831340E-002   1.57656302233476     
  0.502828245872202       0.147802534815421        1.52639869496017     
   1.41729226099359       0.360624001373487       0.648703458148670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1852035205999       -16.5880785804217       -20.5707788750459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.14363898898115       -8.47361154761180        20.0342820331143     
**************************************************
     Configuration num.    359
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.060831234273931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87509989402113       8.810524030696480E-002  8.606896968278912E-004
  2.953880729707317E-012   7.92746602985155       0.163692078841250     
  2.860089615894071E-013  4.650614932364314E-012   7.73207644014261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22685565397496        2.61144875382013        2.13066231332854     
   6.41700936025150        2.76827730379952        5.72117203840053     
   2.42571284353717        6.40252865834989        1.94439931212266     
   6.26456207573001        6.60810660545072        5.84970784312322     
   6.38194923052423        6.58889756573673        1.93504903305260     
   2.57492683552229        6.43317071018847        5.83531436288338     
   6.37864198911482        2.60834057627442        1.72852498234239     
   2.67700404148502        2.59649928520698        5.63933298544642     
  0.460029012710236       0.476042520352112        7.55325120958293     
   4.45859150926760       0.584994773336364        3.86884744803847     
   4.28041194872507       0.535538136663316       0.136755625124795     
  0.453709685048409       0.422034381887510        3.79491090601674     
  0.462195622015675        4.49871613012070        7.70612778910937     
   4.31769476881070        4.61108821830991        3.82218912986180     
   4.34922345708597        4.57989815295154        7.73700330546314     
  0.441125203466803        4.44345863166785        3.87375331575478     
  0.223148821202079       0.669375726177347        1.85102133350194     
   4.04936803416221       0.258983899009670        5.78454870023870     
   4.72703838741623       0.699435585935710        1.95424875810507     
  0.656563782641116       0.268270857180293        5.64822247310288     
   2.42027207276299       0.815472365955430       0.314091104549045     
   6.35143418388290       0.676564112274367        4.26943056437198     
   6.44438706762828       0.393874861890569        7.25731469578239     
   2.54036507884889       0.383510935566167        3.42112210971900     
   4.14756922336012        4.14226008598113        1.94971078267671     
  0.100289756561900        4.81080809052080        5.71491599911999     
  0.607069806769982        4.44423305794764        1.85408724794774     
   4.73176379304737        4.63415681439593        5.85225115730747     
   6.30458409262556        4.70737201521563       0.391237519709721     
   2.41180334251629        4.49455019601202        4.02203645576875     
   2.45101399742212        4.48212960901020        7.26741435790970     
   6.25657764991380        4.61999018821585        3.71378943218335     
   4.41769825814487        2.48318294367132        7.44560869626017     
  0.550102251568061        2.44739420446414        4.08466452937134     
   4.32430493583368        6.59275076075118       0.463156249811541     
  0.396893789212105        6.53386743404689        3.80788261305189     
  0.376869837956449        6.45400228600076       0.139562609346252     
   4.33225023842484        6.51441125928175        3.42211485523643     
   4.40561530975507        2.57288851489848        4.05934054842567     
  0.512199555492550        2.56573633922773        7.48707536054019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.751275499577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.626483820506562       -1.04915393342949      -0.851281457462827     
 -0.187177185388291      -0.527973159829856       0.124147344944982     
 -0.878630342970498       0.372222643280969       0.254502691411557     
  0.315442810984616      -0.383486228197969      -4.036662721737885E-002
  0.294518663862762      -8.067858223765817E-002  0.201116734880608     
  -1.32843057821370      -0.215887397647759      -0.528703503793979     
 -0.406176131025606       0.281975982121320       0.401582227713377     
 -0.983076416898869      -0.736530748423109        1.35778490800983     
  0.934676028490756       0.892544859625017       0.613499635821612     
 -0.675894524786776      -0.236332161099675       -1.13715833885060     
   1.23223799758107        1.71834470161126       -2.58526536706056     
  0.243016974921468        2.29716861763429       0.214220532330260     
 -0.238467322187427       0.544516881832884       -1.80864617692412     
   1.88290592510738       -1.16851756467758       0.405560812338292     
  0.337653905461728      -0.646678588533830        1.40061789945114     
 -0.827265516030169        1.36141385346493      -0.597511954029668     
 -0.451222393706155       0.135407582042892      -0.401619346040376     
  0.465713197446582       0.535111083361387       0.405957787181223     
  0.571664156598002       0.796653489853472       0.350881910060912     
  0.999740684836007       0.172715324355987        1.17920551399212     
 -0.697804831235810      -0.701528188416402      -2.480099814050914E-002
  0.690585146247418      -0.104892238287643      -0.627386091375238     
  -1.58641076060290       0.971975690766323        1.12132622039880     
  -1.55735863010840       0.438167930643125       0.274357542652590     
 -0.343348240621884       0.317158211973982      -0.759185720858750     
  0.473538091059277      -0.797050954513891        1.41583308782516     
  0.358789559826281      -0.545857367821290        1.55936039873947     
 -0.607497867512392       0.939675779432456       -1.04982684624032     
  0.571085892271177      -0.661353969232966      -0.458169727858959     
 -0.914925884307351       0.247329726612132       0.224250525780612     
 -0.900741767835410       0.206149657693920       0.524369094693731     
   1.19195505009795      -0.288050910526112      -0.459309027424947     
  0.801358176599450       0.841857932490868       0.238111225460009     
  8.407053081811115E-002  0.557516231676354      -0.410673668538167     
 -0.204291235680020       -2.25345058784486      -0.883510964024098     
 -9.311338274575634E-002  -2.52234568978696      -0.924945656683144     
  0.938136155448165       0.196899836272899       0.207439773594001     
  0.457578890470269       1.694066746677211E-002   1.08726210761825     
  0.160493442095586      -0.275146466311585      -4.424104037527447E-002
 -0.747471359122399      -0.632780214548607       2.591167948581239E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.69808509951940       -15.2418442895405        10.9121342060130     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.85331822444310       -16.7817560207283      -4.953101918811482E-002
**************************************************
     Configuration num.    360
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.060831234273931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87635131229202       9.780551854898464E-002  2.276460979575368E-002
  2.961254317316821E-012   7.92846982427210       0.155698288569124     
  2.865032012162533E-013  4.647938939208346E-012   7.72973795627124     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.23128822507073        2.61016111263861        2.11990898133041     
   6.39483595247278        2.78343550915318        5.73568994263299     
   2.42445396545596        6.42148043369829        1.95748333450020     
   6.25416195306141        6.62485465424902        5.85136169677217     
   6.38718064144845        6.58656439660346        1.97491622750455     
   2.56999987944401        6.43993870423370        5.83129565954438     
   6.34956513313578        2.60549560088360        1.73137194982910     
   2.66698126210933        2.60341929681183        5.66402093734245     
  0.464621409801225       0.498163542339458        7.55798464450649     
   4.47249992558801       0.600672364307924        3.86504335268266     
   4.26778615570458       0.535981325240384       0.152166373821376     
  0.464149505740032       0.438427042805805        3.79359338429963     
  0.464224007493671        4.49110300481218        7.69512707963874     
   4.31207662342381        4.61925905529638        3.81488418382091     
   4.35628520500101        4.58894568184158        7.75667175716396     
  0.447164306849067        4.44064191405446        3.85744019572060     
  0.190434554322981       0.643568211849997        1.81913124883391     
   4.05327989186576       0.279617596195627        5.80015993436702     
   4.75566648565000       0.731476841610593        2.00037362010115     
  0.642117222846897       0.276860354416933        5.63084889517749     
   2.41380755775811       0.866141957657005       0.359818879402416     
   6.36745631063802       0.653986917339877        4.29518799863162     
   6.41969554827438       0.413083272819011        7.29515392366412     
   2.54277633334007       0.426556731374793        3.38649431683544     
   4.14198205749756        4.18042289397755        1.93270323483049     
  0.110000326529218        4.81077296868878        5.69513451973204     
  0.661031266428398        4.46686547133176        1.88950228790418     
   4.75613840230767        4.66568514488845        5.85464956392387     
   6.34373816553736        4.67889088574669       0.399842375009931     
   2.37770821555669        4.50810966678838        4.02005319404912     
   2.44892268098979        4.49630318735232        7.26310345962213     
   6.24141327270661        4.58515799957179        3.75897485251195     
   4.42134146030900        2.50193828959719        7.46282467276932     
  0.537179758857736        2.50447154008983        4.05523537582150     
   4.35391141666159        6.61329225554965       0.463877149819237     
  0.407427944760295        6.51945017452434        3.76034578588852     
  0.398630747923098        6.49732987249066       0.146445022983890     
   4.31329581035150        6.53561648615270        3.43766601465392     
   4.39037682496618        2.59156484769475        4.06641404410982     
  0.552834783897324        2.56263191279552        7.53523972376909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.977768461085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645470891727489      -0.840165343411003      -0.742728009770137     
 -0.121627994357389      -0.537144740097669       0.109342828550076     
 -0.959886252588908       0.296769090552541       0.140859538619596     
  0.453914900023493      -0.380520857236319       0.141482343001132     
  0.361663164499511      -5.049978983363724E-002  1.575916405460086E-002
  -1.22585703825348      -0.173590060921621      -0.557356258503179     
 -0.179326082774533       0.246735233904252       0.440577756394777     
 -0.863700645572616      -0.669873343495377        1.16106144284811     
  0.470777666234042       0.736851307538798       0.323070888885319     
  -1.06510581297544      -0.269871640647829      -0.409368387075478     
   1.48295993888979        2.09035954240317       -2.09960851580596     
  0.117088276873021        1.69095801985425      -0.480618975097019     
 -0.117657329131013        1.00864112945999       -1.08830009079978     
   1.47369361063337       -1.19312858958822       0.559083026137285     
  0.417970722743412      -0.474171948888647       0.700266681293614     
  -1.18215998869514        1.77562799987619      -0.276719881592945     
 -0.334108755396382       0.278109052743456       7.627486675143205E-002
  0.265379829780678       0.448664327552139       0.420979458849105     
  0.423076846083408       0.641013019613864      -0.820470806507803     
   1.09134106146312       0.300921070319648        1.65354273942660     
 -0.491680487228165       -1.00310889591396      -0.256809416164853     
  0.495111592016147       0.138952605308934      -0.693013203663046     
  -1.15588262898382       0.930536716669754       0.970746913786768     
  -1.43187685366239       0.433028589971873       0.510878479784004     
 -0.343715155904841       0.185630078250372      -0.288430962376120     
  0.401988346454712      -0.756347216045851        1.68389101319755     
  0.117319350478308      -0.459259302080119       0.361270496942151     
 -0.866473866413924       0.844512729579836      -0.755547372777943     
  0.187194404625125      -0.470559042432735      -0.375417702173450     
 -5.852315136206251E-002  0.224782565102727       0.313473310859980     
 -0.574576526832662       0.267465470459792       0.493830687221291     
   1.30948989717242      -0.108483466571098      -0.685760974395682     
  0.725932290224149       0.763345481995261       0.209432593517425     
  4.903850989606504E-002 -0.491502618377531      -0.263759385640328     
 -0.275228798078064       -2.45287521236277      -0.768264795059779     
 -2.758892757544268E-002  -1.57859432989723      -0.704524136749825     
  0.927755027994997      -0.533563125456329       0.106489183295060     
  0.593982524485686      -2.812837296448246E-002   1.07980409337771     
  0.173801102253468      -0.397714916767176      -3.570928436868556E-002
 -0.906575796439942      -0.447902255826718      -0.170160661372803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9144187574249       -16.4385287591909        8.46463974654471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.86081184264487       -19.6501804723983       -4.64046623643580     
**************************************************
     Configuration num.    361
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.060831234273931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87138806116700       0.134682733926762       0.111340349441260     
  2.947416385789912E-012   7.93751162128488       0.117297428668495     
  3.002456068095794E-013  4.626778717155511E-012   7.72640549054537     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.27310993946673        2.58500052149957        2.06174008467325     
   6.28256296406489        2.83189789466212        5.79059100216081     
   2.37640506919199        6.51206772379825        2.01529105047469     
   6.22196098000390        6.68930739183345        5.84983812639100     
   6.39924316609477        6.58157169391304        2.13854224761024     
   2.50925770203431        6.47678140011252        5.79853128806703     
   6.21167291154871        2.59599088792852        1.75519467621559     
   2.59434259044806        2.61127758427697        5.81235226883082     
  0.491594011715190       0.612361581465715        7.60529134979834     
   4.48996886088899       0.658191800802452        3.85484010796790     
   4.25461219203455       0.580763540001459       0.164766013726607     
  0.500231148544904       0.540248158323941        3.77422963606566     
  0.475262066814857        4.47940991512442        7.64857673119278     
   4.32393919812064        4.62838443957219        3.79550942899623     
   4.39926187347231        4.60688647406236        7.84226463983598     
  0.432113373384742        4.48257359935545        3.79688547913446     
   7.87078891363898       0.719901365290656        1.89628448413542     
   4.03705271010507       0.415663702635863        5.91738798419696     
   4.90784912159036       0.894468638625072        1.98506253159890     
  0.739277443220286       0.366384894984356        5.71815901612428     
   2.34823869568515       0.853156058520068       0.435780716306174     
   6.44880142837155       0.600556393851445        4.25905150060846     
   6.24691948104697       0.606529931106766        7.57063893973249     
   2.41381044979509       0.663327143701560        3.37971979168703     
   4.01533672586776        4.34962761789742        1.93043889674562     
  0.186835852778608        4.71476590565158        5.82410064299372     
  0.876722117877593        4.50188613728959        1.91832155537686     
   4.68195321725237        4.89445528947253        5.78733292880703     
   6.44491925558836        4.53565437331579       0.342062935503006     
   2.36043203990521        4.58682693769501        4.07658293840579     
   2.44283924194275        4.58604980059621        7.34799426018737     
   6.34314289629916        4.42746703485992        3.78929397380799     
   4.53904806506469        2.65413203073745        7.56244488600251     
  0.490795979874291        2.52914556684749        3.92806383904842     
   4.38103680704093        6.46074759436643       0.383718099244234     
  0.440312914389031        6.40788006255153        3.49694158326875     
  0.630065431257198        6.53257729798126       0.157719735171819     
   4.35003460731793        6.63568227655655        3.68362307332406     
   4.36427534758385        2.61805116732761        4.07909587283630     
  0.568069361348565        2.52811561784607        7.70928034383851     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.264899891066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.385614844376131       0.353982364254413      -0.355241054389060     
  0.333660101591642      -0.452494805238605      -8.307981382515144E-002
 -0.150627672692638       7.584111817605826E-002 -0.363937318310820     
  0.645433058940303       0.155859015673027       0.949334171390269     
  0.110283004851236       0.382742422452961       -1.01235130309329     
 -0.429109376693235      -4.776060527461063E-002 -2.140832401278636E-002
   1.84827732491039        1.22578362332135       0.638735058555995     
 -0.420363816420971      -0.263431766644469       8.264909676319972E-002
  -1.00838350223918       -1.36789962403555       0.868495825035563     
  -1.14935425681373      -0.216350941206307       0.288139968481410     
   1.91282436533261      -9.624130517076124E-002  -1.29700069898664     
 -0.675209163356447      -0.171858755871502      -0.190627599085555     
   1.02577768002201       0.926293559921682        2.02060909058518     
   1.08924244559794      -0.453903910420606        1.17288388651179     
 -0.214787626121735      -0.592862863846113       -1.87180063857973     
 -0.121987356701338       0.322462731484974        1.05933913289892     
  0.467638910842301       0.345835536193032        1.09394397915925     
 -0.101733714690842       5.383262286609075E-002 -0.803840174657742     
  -1.87601965212791       -1.79532515818739       0.546857224005674     
  0.328241333072034       0.242940871871872      -0.615515568411216     
  0.532421645030191      -0.858277186372121      -0.614944143148333     
 -0.927227742953259       0.331762947040893      -0.150118574886830     
   1.00223383251914      -0.117645834406245      -0.814055216430304     
  0.895357777144816      -0.719109405857308       0.629679305742234     
  3.631330945638987E-002 -0.300482956635949       0.527218364632457     
 -0.289393754848815      -0.117434959829241       -1.96079477599396     
 -0.693089189409086      -0.371958367353670      -0.862116959882460     
 -0.535008516789774      -0.465816222366507       0.562040951816779     
  -1.22460920877383       0.589160150005558       5.569031819275960E-002
  0.710850575155396       6.341975505878422E-004  0.458246254276330     
  0.567492697889131      -0.273468916321240       7.590750987217511E-002
 -0.403476158219321       0.568802038051891      -0.866363755459681     
 -0.626940992244331      -0.818891975927374      -0.132220918277062     
  0.109875704363943      -0.669464369938747       0.276549281345171     
 -0.306946502480932        2.56604521706099       0.143962242278679     
 -0.148236344884497        1.45962600062735        1.11005700621260     
 -0.254736731755887      -0.182268105096670      -0.284819915819272     
  0.240301152728591      -0.304593342249501       0.171173273432064     
 -0.100302379588348       0.132049083387180       0.148188686743637     
 -0.580019764044710       0.926962457014601      -0.579115869528993     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7958432263507       -12.4649287800078        11.4658417892339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.47797920977382       -15.7271209797374       -13.5498340167301     
**************************************************
     Configuration num.    362
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.060831234273931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86783979572224       0.144489560304359       0.129547040011951     
  2.952199648580135E-012   7.93968039608102       0.109341597401478     
  2.968744294359477E-013  4.633165080176248E-012   7.72650962004737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.28542535646789        2.58117662355694        2.04722111865636     
   6.25625174686646        2.84031769152126        5.80151240953534     
   2.36053196208490        6.53257339550959        2.02570073703713     
   6.21863713596361        6.70356415449592        5.85339385179219     
   6.40423746511016        6.58331636096712        2.16852000315697     
   2.49157583106008        6.48954152299868        5.79036532303435     
   6.18658335076507        2.60250769259662        1.76674962906588     
   2.57212186746789        2.60938693427089        5.84936733993601     
  0.493383888655926       0.633182487044211        7.62077849752930     
   4.48640329662013       0.668379283071276        3.85561318061035     
   4.26111042599910       0.597840731843730       0.155716930368635     
  0.506675877253419       0.563988484856527        3.76825115637225     
  0.483945577793781        4.48379878857597        7.64663537357925     
   4.33303299730205        4.62684809257236        3.79999922295180     
   4.40925746870123        4.60796929432446        7.85147664077024     
  0.423862709125274        4.49829588313251        3.79036158895158     
   7.83586311314799       0.732872938911463        1.95444314338887     
   4.02469905338682       0.452118257694776        5.93167470962191     
   4.89768830217533       0.886918768834660        1.95657951115704     
  0.783094582570862       0.394065835145151        5.72778026125069     
   2.34901656549133       0.803890345665918       0.426590058934559     
   6.44020064839185       0.613850428019763        4.23271912339038     
   6.22760434985833       0.650684644488215        7.62162186108548     
   2.40073100807298       0.698958488117456        3.40853524425570     
   3.97979963310590        4.38160064190185        1.95322702754814     
  0.201132873683708        4.68025990508972        5.82976192516833     
  0.911985219783807        4.49356932116201        1.87478665945843     
   4.62888151474072        4.93581488276295        5.78174781714867     
   6.42095588830160        4.52167566467163       0.327650934135657     
   2.40220562146237        4.61149415279759        4.10502234961220     
   2.47072118239080        4.60086759224028        7.38969029929151     
   6.37320810688594        4.41280769033408        3.75889224126776     
   4.55773245091430        2.66710051386117        7.58660991690748     
  0.481104321635301        2.48264091955983        3.91081485332011     
   4.36424736154710        6.47382517590939       0.363108623772311     
  0.443408114615675        6.43291721865635        3.46806367540017     
  0.682152456253263        6.51310740548049       0.157413774532004     
   4.37548774032360        6.65210218137947        3.75235612762160     
   4.36262853073268        2.62712605135253        4.08679711149738     
  0.545051964202919        2.55258692989514        7.73339232304649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.198457683928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.355817316247281       0.380150937869116      -0.343044748847655     
  0.453138060436656      -0.443675006332749      -0.152670910253410     
  0.194389105821268      -4.251838446268554E-002 -0.468640060968837     
  0.524116953610927       0.193194362493675       0.894695973794918     
 -8.677026979342228E-002  0.473921460917166       -1.15075906444371     
 -0.241545508868002      -7.252814421111711E-002  0.151997194348705     
   1.97704140553959        1.21257234677020       0.789102627912780     
 -0.341607305454271      -0.196023605572626      -0.181443839075658     
  -1.14746611553891       -1.66557809669208        1.09709785494852     
  -1.28835110701166      -1.145275167618877E-002  0.205496477091826     
   1.64361971794429      -0.418973226263905       -1.32457825893864     
 -0.963782569809448      -0.475353218557436      -0.209467416730172     
  0.801578345193651        1.18576536032825        2.19035402173700     
   1.13623661796036      -0.165426041504194        1.37919195450211     
 -0.633981322672935      -5.724598534110346E-002  -1.51782893004713     
  0.886994030496912      -0.230395909845773       0.646977805327691     
  0.644657589175163       0.299843859521393       0.460147354622531     
  4.845371329357533E-002  1.508272885147194E-002  -1.12985855213953     
  -1.93384213854877       -1.80805813413705        1.41055053803308     
  8.295895904512639E-002  0.165616978788654      -0.577046307188856     
  0.358189076654556      -0.488240740631753      -0.399044981784821     
 -0.755053023167716       0.194025347895643       0.287983898723381     
   1.46141624685946      -0.219806039328382       -1.13498795253637     
   1.22561000814432      -0.932336552712615       0.494276391046585     
  0.348934145310224      -0.341178417471674      -3.672014094195033E-002
 -0.384400953752021       3.993303818295675E-002  -2.32673993353684     
 -0.871540347325775      -0.206173072496446       7.201290283997724E-002
 -3.479294243338917E-002 -0.667178681886992       0.730909728750406     
 -0.496845165037017       0.768834452137239       7.509514186685719E-002
 -0.185389110941844      -9.280731800646380E-002  0.245113370996301     
 -7.851757906306892E-003 -0.475648881934599      -0.156447362534656     
 -0.913392184268239       0.594180762138416      -0.729539657291033     
 -0.876068124468274      -0.891891665458314      -0.253234763871963     
  0.109072264840312       0.580276434279464       0.341296948513598     
 -0.119190828422575        2.45633324468677       0.191647424982262     
 -0.129540568250078       0.974768069280227        1.40615923613097     
 -0.565685837858869       0.322908748830360      -0.376574980950046     
  0.146566961109197      -0.404150289725640      -0.116338072455716     
 -9.579769500392675E-002  0.150426227595846       0.125020020430217     
 -0.324599271519783       0.296144019609557      -0.608849696570929     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3905959318929       -8.60874413742206        20.3219728929180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.73786073904358       -13.4164355185838       -10.4140902617847     
**************************************************
     Configuration num.    363
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.070150217103126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80170018732667       0.176866952442957       0.267981046296792     
  3.110303526917534E-012   7.95692312623782       1.116817319922137E-002
 -1.523071294042842E-013  4.857490668536336E-012   7.72998456796481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.48207046076854        2.53346489361014        1.82683197537607     
   6.13871141939838        2.78346962011625        5.91283464720391     
   2.34238603056312        6.66693027348401        2.03197563105713     
   6.32769910432235        6.83246426045296        5.91063228960615     
   6.32372479871714        6.71386600445557        2.17647466903392     
   2.25971066840408        6.67345756690918        5.79156918283953     
   6.09678180053260        2.66737941460812        1.95077246093334     
   2.18867995221123        2.57050696979905        6.08206044609863     
  0.405382525802274       0.572926062411267        7.70317249514061     
   4.26006849542454       0.679900414108897        3.92515288547610     
   4.48024520612700       0.644434859877781        7.63273995789770     
  0.349996582594624       0.768561380739649        3.95086437171041     
  0.427680384366352        4.71611324184058        7.70032346308900     
   4.37762894516391        4.60251724142664        4.00460331393669     
   4.37435250450996        4.72727622312577        7.77465414669870     
  0.488198497975019        4.59351250881262        3.82034911118536     
  0.164736899254535       0.601628134518144        1.98616026272928     
   4.09374766555505       0.701038827031845        5.76418413265283     
   4.55980601974094       0.631145164798496        1.96351495139470     
  0.644735772633541       0.718546532724519        5.84599113051684     
   2.36106483153544       0.685323211253147       0.254002107494139     
   6.18293770226325        1.02870966455481        4.33261630014997     
   6.34626571275247       0.835778747505815        7.30753939276267     
   2.35002414055431       0.381773442120973        3.65072584352750     
   4.07778535027872        4.59294137028536        1.98904830999663     
   7.77031296280426        4.78341017394042        6.01508120359478     
  0.693082514080725        4.90690237042939        1.88901310250898     
   4.77741540369678        4.55403690763473        5.89494967448823     
   6.22145341646466        4.99062729764498       0.505062197858397     
   2.49279698151423        4.63269777219852        4.36186381604272     
   2.43849656644439        4.53476413098316        7.59736406578941     
   6.39372971658195        4.64348614162634        3.61508640310174     
   4.26993978956995        2.56420291201393        7.80239364388983     
  0.619594485951328        2.65303755191443        3.73351714684157     
   4.46101168529239        6.75672625197620        7.68814361212601     
  0.374134488438165        6.59611676334704        4.16931265767148     
  0.288726622254761        6.60629233156801        7.61818939445181     
   4.57879058555715        6.63848819063753        3.95773326741692     
   4.21282713562784        2.67712076911080        3.79025289594069     
  0.297973278914967        2.69939912098519       2.280713277221974E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.084249544761     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.504430095075040       0.388105515516027       0.696826609526789     
   1.45390929455905      -0.315526350285305       7.557760923108156E-002
  0.609759525285689      -0.127602944621515      -0.528610792160996     
 -0.485407735741056      -0.841951294926049      -0.176390320358632     
 -3.658690490421841E-002  5.057915015937018E-002  0.246484542240680     
  0.471886141453515      -8.492449352508180E-002  3.020447731784218E-002
  0.529744550418916       0.391467526674842       0.368061417026661     
  0.798013994435957       0.588782414055777      -0.831098586317636     
 -0.643226395898749       0.989865602051828        1.26136530677080     
  0.997137036012251       0.350497709909187       -1.02913653431371     
  -2.02757210003679       0.814673269690181        1.82620968387658     
  0.639716534979096       -1.44432460328411       -1.88384826734963     
 -0.541892313995956       -1.37085934127613      -0.117143740730644     
  0.516128510241009       0.666852420802188       -1.05281081325820     
 -0.206555268119138       0.461393477161082       0.292143148203876     
 -0.171874016070110       0.115664586938750       0.585913126894947     
 -0.249726618707651      -0.289937637315419      -0.468311490224351     
 -0.816503765204729       0.174432195775265        1.29470158048273     
  0.208530277209772      -1.401639255216092E-002 -0.609721673656955     
  0.681169926325233       0.122724486914165      -0.952316724849151     
  0.529000606907911      -0.572458434677860      -6.240421449474652E-003
  0.674123375202478      -0.431417139617473      -0.509345994354465     
 -0.212109586611298       5.917562045583176E-003  0.777204461442715     
 -0.288970496897306       0.452753525487785       0.430507980338001     
 -0.289872058852373       0.334382488164859       0.590942419909732     
  0.727911796232605      -0.760271352026384       0.199224018979677     
  0.357700789369058      -0.367060779517066       0.507866903408899     
  -1.16728291523030        1.21403142365548      -0.166773811618290     
   1.26601489464532      -0.790301440054679      -0.142581220500865     
  -1.24476429400360       0.500032060904962      -1.305705699010225E-002
  -1.10137597345068       0.375662813304549      -0.707955936981152     
 -0.747278349176147      -0.347835855755633       8.624725378514332E-002
  0.341586070811550        1.83888227072873      -9.234847218219021E-002
  0.254652468412226       0.157900889636320       0.243894316819060     
 -0.723259398949127       -2.62606443149706       0.227291008520853     
  0.166781339253363       0.592819917807998      -0.974194216857870     
  0.647447529111199       0.949874656920873      -2.746802366111578E-002
 -0.438445903201257      -8.820493842692979E-002  0.207799135902111     
 -0.164362119914718      -0.515778714206586       0.135558819678172     
  0.182515481437221      -0.535707183862091       0.207945568246154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1643205322752       -2.08866756316260        16.5261096060382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1786370079898        7.22911786567055       -24.2970986590160     
**************************************************
     Configuration num.    364
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.070150217103126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79931030249922       0.172387864427751       0.260062248239265     
  3.162260398239891E-012   7.95611897614968       7.561037101397504E-003
 -2.800788913277951E-013  4.888053192075918E-012   7.73425632272064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.48729654253566        2.53056309696738        1.82256459760604     
   6.15679166813173        2.77544731352696        5.91430863611126     
   2.36088176070119        6.66632234529914        2.01659066932830     
   6.34274440196739        6.82685317184217        5.90980790930475     
   6.31442664443170        6.72810814007920        2.15171276523133     
   2.24899366136224        6.68702244424359        5.79831274561526     
   6.10374278899643        2.66563404133730        1.95607988796816     
   2.17977164193713        2.56804740202991        6.07159445489411     
  0.397515862303529       0.574546429261829        7.70232113470614     
   4.25410972882823       0.669973791264380        3.91761874467726     
   4.46986253545986       0.634637775673666        7.63226523874958     
  0.328569969642376       0.758196705933282        3.97054409626044     
  0.400596641291078        4.72183182657247        7.70833480529393     
   4.37063293954654        4.60383807539227        3.99945656908191     
   4.37273341072232        4.72719137161446        7.77216188771183     
  0.484677826100376        4.60056987982276        3.84219820542418     
  0.159218839565925       0.566646481683157        1.96708066758708     
   4.04001085083446       0.708384821541019        5.76058549313444     
   4.61708713034538       0.667359298918396        1.96694704684731     
  0.617780741776739       0.702003296236212        5.84483393769320     
   2.36516512330184       0.669483548641978       0.232895842075805     
   6.16159899983625        1.04632288069335        4.30882899256942     
   6.38269404357662       0.840770748127895        7.32123818851083     
   2.36470338104791       0.359236164920680        3.66175265396213     
   4.06904625884005        4.62031214496377        1.96189463867277     
  4.692811983607780E-003   4.58425491994554        5.70814739405714     
  0.717650773393219        4.95421091476227        1.92975855638914     
   4.78258692268823        4.55424108738382        5.92306009482392     
   6.21039575697082        4.96697649390168       0.546888265157282     
   2.50417145409301        4.65391606551718        4.37472907257736     
   2.40491693363076        4.59359001244536        7.57500924333134     
   6.39943239494803        4.62637511819480        3.69690907089210     
   4.30783953367499        2.56806120454636        7.81014712183347     
  0.648489619280637        2.70174648266723        3.71973991553890     
   4.43702050096282        6.79196565153338        7.63447436073440     
  0.395906924604567        6.61069219691727        4.14788286724062     
  0.260046304532618        6.61527548519096        7.62537560546990     
   4.55890843121756        6.64219841907142        3.95304255287805     
   4.18137023003554        2.67879346314529        3.73658116071171     
  0.288596099511630        2.69541962458887       4.549957809138667E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.109361115188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.551236609612327       0.375065216902499       0.589505179001026     
   1.20649137954567      -0.145585839505297       0.119893978761449     
  0.515850802294882      -7.834795364369035E-002 -0.523609035800535     
 -0.526183652231703      -0.813035597312397      -0.271402596096661     
  6.441646386987158E-002 -9.589359095762040E-004  0.456138789628776     
  0.576556270355486      -0.110970363366324       0.114111898763911     
  0.585941951240843       0.360544397475941       0.349685233867203     
  0.766567700853864       0.654998267443296      -0.714802479921713     
 -5.949963779424791E-002   1.15888067745697        1.62942506269814     
   1.11960037606902       0.529878781382389      -0.895974180911003     
  -1.42862396736465        2.19476146881101        1.80353527279647     
  0.985572424248490       -1.07343615868721       -2.76087130523777     
 -0.105273773546408       -1.54666509089693       0.132083330019732     
  0.624367732655950       0.836192790267397      -0.944774453656617     
 -0.696329500160404       0.414635291012540       0.479258297089920     
  6.090101402171155E-002  0.463877560057876      -8.250838922086405E-002
 -0.155058386572419      -3.716829180994573E-002 -0.160280271820258     
 -0.762045324929470       0.235791063508732        1.22226788423200     
  7.467537983126875E-002 -0.334556628083541      -0.844079984558176     
  0.959850601425135       0.280331532656370      -0.711120054088631     
  0.649307246444196      -0.403783634405806       5.813777258564671E-002
  0.709503368681758      -0.543326089753883      -0.382972930131191     
  -1.68039828055267      -0.195599729573003       0.677337023411725     
 -0.615496661538655       0.806214878903398       0.379394258993872     
 -0.335727639014940       0.327330237446586        1.11460752041124     
  0.396944584122906      -0.511246491898408        1.37550190392863     
  6.496236831927772E-003 -0.486655717708052      -0.172979371450559     
 -0.911722493492909        1.00288964933417      -0.942520884879596     
   1.21517064038559      -0.780823298657465      -0.301669788281023     
  -1.34955824657795       0.382111236568868      -8.442421605210100E-002
 -0.624090304902081       0.176643036313167      -0.664834744922260     
 -0.931057638597354      -0.291606498960591      -0.205725726537256     
  0.141653021964360        1.96021259357249      -0.123478434099587     
  0.187129639980068       -1.00256463898848       0.222460439998795     
 -0.526307125845810       -3.89719689207795       0.346480770810684     
 -0.114510447598539       0.572089807401321      -0.739397613665111     
  0.559822689563126       0.587862086562414      -0.237883418968483     
 -0.189617409169959      -0.179670743924608       0.226869881316975     
 -0.172409890823191      -0.528914406396157       0.362491270133352     
  0.325923036309599      -0.362016604647251       0.110290939278222     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0763249813020        5.52664450310488        29.9387670396238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5056819857222        8.70126826651986       -25.3620317117500     
**************************************************
     Configuration num.    365
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.070150217103126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79740546398867       0.166630006236486       0.249229090247644     
  3.198250097723213E-012   7.95588864515633       5.396217542877346E-003
 -3.556058175592301E-013  4.910012412920432E-012   7.73847707824917     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49154257813465        2.52670546306980        1.81857574283212     
   6.17784671025925        2.76368452167896        5.91330226476473     
   2.38271208853807        6.66514952479365        2.00025903991739     
   6.35772993257135        6.81698863330030        5.90855588236399     
   6.30521711311988        6.74112846691271        2.12519829321786     
   2.24008653735138        6.70022279297414        5.80576923634116     
   6.11364033981039        2.66446695118288        1.96097920391983     
   2.17320696791776        2.56654052398244        6.05887804021677     
  0.390904628968258       0.579295831666515        7.70512523115014     
   4.25198276077926       0.661361294221648        3.90633781186842     
   4.45633217462620       0.629706009130653        7.63441718628048     
  0.309915458576427       0.744824980930466        3.98421458859579     
  0.373428123382925        4.72444618359206        7.71697370914527     
   4.36488410341664        4.60738111875365        3.99088157627275     
   4.36894414636383        4.72649207709594        7.77145674552669     
  0.481248951393054        4.60902297263985        3.86603389612049     
  0.154194062324313       0.531941259763574        1.94397194719083     
   3.97492727250327       0.718250907675645        5.77171590886662     
   4.67361198815477       0.696864975477295        1.95619380905228     
  0.600600894781031       0.688942647477487        5.83292291051961     
   2.37627297745462       0.647956476079871       0.211906554307714     
   6.15440951677681        1.05583812522909        4.27630880035224     
   6.39739631623386       0.845288522888834        7.34519843374386     
   2.36672033044179       0.344493335967392        3.67571037101235     
   4.05416792175768        4.65262285670006        1.95267034557168     
  4.159811435408031E-002   4.55514552878342        5.69004300853846     
  0.745986565956666        4.99100253125019        1.97019220099244     
   4.77607287938992        4.56778210151637        5.93555782284781     
   6.21906461002774        4.93000866300555       0.584542105907176     
   2.49741429822346        4.68025262674451        4.38563721618757     
   2.36082699067480        4.65533636085792        7.54130054464926     
   6.38874086154454        4.60642152128728        3.77254425933912     
   4.35328988449077        2.60499078066787        7.81361292200168     
  0.684196681761100        2.74342336044556        3.71011730062268     
   4.40224170089174        6.77889541262697        7.58725582486328     
  0.414362106688011        6.63568252933450        4.11653737046859     
  0.239233710640620        6.63214121601477        7.62867350150616     
   4.53901630955105        6.64138984864349        3.94515870899150     
   4.15079790828859        2.66927881333654        3.68569465811841     
  0.282110305549528        2.68511930522774       6.750091730214054E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.181421470646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.587710200596895       0.393088123255622       0.488805489699072     
  0.853376547987418       0.112778865991355       0.159471634283755     
  0.411507200285925      -1.633787314796748E-002 -0.456235467537617     
 -0.588407949210811      -0.751661390508888      -0.333926901300655     
  0.140605362611610      -0.104828812761266       0.614045616094444     
  0.674027725367448      -0.161856482810533       0.133433311029375     
  0.635215457649609       0.411354729839359       0.364552627190477     
  0.733139579341088       0.744332576691273      -0.663397603524640     
  0.447154911975895        1.27315407117058        1.61629327145499     
  0.944979243643308       0.690804887921512      -0.452030172144814     
  -1.09589596596394        2.39794295200287        1.86945922181657     
   1.38303487729844      -0.727882213163731       -3.49247268187749     
  0.300450765122168       -1.33658964145079       0.246343941087188     
  0.403684650677744       0.650769574447026      -0.737401547481329     
 -0.959883713001083       0.314541750000850       0.558719221395195     
  0.276917244581306       0.790986457651240      -0.897594915808272     
 -8.573373994856577E-002  0.203682845531379       0.142547209077974     
 -0.408674443630962       0.314874201643499       0.573273100179453     
 -0.270104072249888      -0.617001921617273      -0.810991036149542     
   1.03153041989652       0.422558399706030      -0.146929640650524     
  0.536132347852461      -0.203739596654378       0.171634936792592     
  0.520657283365567      -0.528643621946636      -0.195176759421280     
  -2.42589437923660      -0.299155514839410       0.447358021648600     
 -0.637592637285835       0.892850530816247       0.203437558281313     
 -0.284346518734098       0.300398829779154        1.15943535322392     
  0.106087400775505      -0.331087201680040        2.39770310823936     
 -0.324215937898653      -0.718112283731040      -0.680300719315563     
 -0.595894532712586       0.702054590761642       -1.23755729045809     
  0.739977392568547      -0.758758641397240      -0.397454985904013     
  -1.14862338908057       0.288315480619945      -0.125573128284558     
  1.131618020941611E-002 -8.061816856620472E-003 -0.495339098990710     
 -0.864638616070918      -0.219848041651022      -0.566341725889556     
 -7.126304779912430E-002   1.48385438259289      -0.153948045226832     
  6.831117400320302E-002  -1.82262264162114       0.201049273557084     
 -0.310274843028526       -3.52521111166161       0.401632039990374     
 -0.427803186782431       0.391561103855435      -0.391333816614584     
  0.482359738142408       4.911488758333585E-002 -0.300838881008631     
  9.525641159347776E-003 -0.186522232322090       0.197600076588431     
 -8.114565686222783E-002 -0.305686838414360       0.581065822448035     
  0.465050342348604      -0.208388989399677       6.285276295470429E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6965119676489        2.56472818741681        28.9398337854574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8442282151916        9.40077491211716       -24.7874232716432     
**************************************************
     Configuration num.    366
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.070150217103126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84235766788893       5.687842308824154E-002 -4.879117689982928E-002
  3.366598065544113E-012   7.94439136374151       7.094617895536652E-002
 -7.863540086652476E-013  5.107239261789669E-012   7.81087775939697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.33188801122132        2.71681517139596        1.94530992996024     
   6.46718784382552        2.65543998812761        5.87409705605952     
   2.49516974390089        6.62852665655117        1.74569649626175     
   6.19063101642474        6.52362993666140        5.83986767660308     
   6.27128682877804        6.63044395603535        1.84294019474227     
   2.39211987570920        6.91765511878724        5.94834432756388     
   6.37689657544544        2.63425434164970        2.17002694688345     
   2.38754409715429        2.92705432630780        5.62017734182293     
  0.263185641587844       0.709746553970830        7.69935852448976     
   4.28872387710035       0.766674578162636        3.84568465534558     
   4.19480154641003       0.857773178976386        7.73277822167847     
  0.490515259808209       0.599801729947141        3.74502975761451     
  0.440874905530087        4.60052841991542       0.118877990884569     
   4.27266428701484        4.72513884437512        3.89681596159342     
   4.22172687640663        4.61476805595234        7.79480964327684     
  0.284646902628932        4.61149595701201        3.86465902884505     
   7.75490420643160       0.651686681496247        1.81008845920238     
   4.08118808912305       0.833845686617342        5.73134332507324     
   4.38766219282151       0.643873134261641        1.89977147177677     
  0.800048550847637       0.748877613223387        5.70610311287135     
   2.18313829522930       0.667277761795738       3.806477993865409E-002
   6.23173802991305       0.981220491274314        4.03505507951423     
   6.14072996487438       0.924610897907146        7.57735529400679     
   2.32168729525774       0.541258680017992        3.34267189531229     
   4.10743640082560        4.59971312567381        1.92664509572645     
  0.237103531733276        4.71339121051279        5.95138273147456     
  0.606052875840727        4.66215419113853        2.02057902215085     
   4.48542087505891        4.50459223412745        5.87371968698497     
   6.16922800213613        4.65213139049264       7.752445342470307E-002
   2.28389645307566        5.09217168514309        4.07297938463696     
   2.36434071925100        4.60803418032432        7.62590409090482     
   6.19127422515650        4.64556280728437        3.63551050155560     
   3.82863325487814        2.60918073636109       0.130727408970579     
  0.532612789780819        2.59394432978161        3.79124198433790     
   4.25769817022039        6.73969324675005        7.82510707355399     
  0.267915648273749        6.60950311080298        3.85439833843812     
  0.515091924772502        6.70381039928283       7.489064033337388E-002
   4.52374804602638        6.69087756951969        3.92693364700958     
   3.99283824743690        2.71809452863979        3.83391505496027     
  0.250247001103509        2.66684568240750       8.281945424560748E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.115499746757     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.282106473543146      -0.335371641074644       6.732113095435220E-002
 -0.411347680868902       0.570345426274767      -0.334388445604069     
 -0.485768531821821       0.163298380095776       0.812595717463271     
  0.307390043116670       0.276096737922898       9.351921033455134E-002
 -0.314643356101371       0.127522341928640       0.154270489873788     
 -0.275586575141678       -1.07261903974671      -0.307515315167826     
 -0.833619173775816       4.332711627631854E-002  -1.12141858828603     
 -0.527999207096422      -0.379524201107049       0.894728977417680     
   1.03546330050590      -7.169488921586870E-002  0.721498280736935     
 -0.162283336041902      -0.817162925282275      -0.927417239602653     
  0.783691199371684       -2.81362885669221      -0.184670963898724     
  -2.21750946466129      -0.242255926289295       0.982999536983113     
  -1.40792570792902       0.764435559020518       -1.99436149936282     
 -0.914638889841792      -7.596317723499994E-002 -0.302675610475933     
   1.40455510966367       0.122001348107360       0.356178231759749     
   2.00140483427597        1.67496153294124        1.82991430945041     
  0.281792100819570       0.131740885912149      -0.119904403459541     
 -0.267237111701075       7.981045757136290E-002   1.25234809187482     
  0.459978059259997       0.193675432868955      -0.669950798241443     
 -0.638546150808743       0.327934835624631       1.204967914080701E-002
   1.19726598508385      -3.415139539205142E-002  0.627376881912452     
  0.594791574243603      -5.041607514474463E-002  0.371445552245403     
 -0.306932453450188      -0.435632274492166      -0.375378169460599     
  0.816815225394582      -5.650992147432134E-002  0.334411374256965     
 -0.137406265813677       0.471734249192184       0.639966261714945     
 -0.384731898814950      -0.491272427947782      -0.980484503459809     
  6.581136219134859E-002 -6.367721935753712E-002 -0.586826756907645     
  1.442619220995227E-002  0.171660819398734       -1.03025321316836     
   1.32721507216066       0.112297432499543       0.469369482486721     
  0.582972196484030      -0.910930722911849       0.196456865134079     
  -1.70326670223307       0.521016345307610       7.252986711168026E-002
  0.489290326283533      -0.516635242351075       0.182165691702600     
  0.491855242193058        3.10742818779888      -0.590066344979277     
  9.412398718224788E-002  0.569169942338399       0.150229061908839     
  0.400087205293093      -0.982599949961258      -0.579813315498173     
 -0.920585569602016       0.290568492524923       0.276041920270416     
 -0.646138639405849       -1.05845525113202      -0.278090662887938     
  0.124038238614419       0.391840951196985       0.220024829739966     
  0.212618566405344       0.264523578349156      -0.337881077062330     
  0.152150869036589       3.753192791516041E-002  2.896837593661169E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.33614895953554       -11.7454641141143       -6.02440728409770     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.18340149443397       -4.24854847313662      -0.502463904786179     
**************************************************
     Configuration num.    367
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.070150217103126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84433201051562       4.759927658417209E-002 -6.690532706809894E-002
  3.362111024568113E-012   7.94100380740348       7.880878637511769E-002
 -7.745572291303305E-013  5.105223343983588E-012   7.81195972053787     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.32206571100128        2.72983938141796        1.96252983815165     
   6.45858419749343        2.64934730021348        5.85960099178990     
   2.48214130853121        6.61530934563169        1.74661602466329     
   6.16521941422183        6.50815886962880        5.84467674233922     
   6.26695881055719        6.61394182022365        1.83603445113009     
   2.39602242627351        6.90491108077452        5.94273941303711     
   6.37047887271579        2.62442429044721        2.17406289869770     
   2.40319596624065        2.94774862241524        5.60431499654654     
  0.263216055866132       0.698669233453991        7.68012529689184     
   4.29871549735064       0.757534406126695        3.83828221309432     
   4.20672044962573       0.856808703386141        7.73633106587975     
  0.485000835041196       0.599860496615549        3.76169940677021     
  0.447334598052261        4.60684331484764       8.802118095244599E-002
   4.26553299688480        4.72235875601750        3.89301843497899     
   4.23264951147162        4.59688662285081        7.79705841501816     
  0.275546080810809        4.61877176669911        3.86746512526975     
   7.73682647824739       0.636272674361788        1.76491468368196     
   4.06787532986951       0.842310558026801        5.75115597853951     
   4.44090237122291       0.681808041479034        1.90840513332128     
  0.840118234285863       0.716644937012073        5.69805873278147     
   2.20463955242149       0.658166482654409       1.674030863877544E-002
   6.22625191313436        1.01716668888582        4.01356480811303     
   6.16352508291329       0.944790120691476        7.56564417936751     
   2.32954302547709       0.556922186159894        3.37983643405474     
   4.11103525678741        4.61898728460366        1.90626068983068     
  0.230363878772708        4.72347783179586        5.88781351967172     
  0.602051201100844        4.65605005765174        2.02260856118759     
   4.47361890825735        4.50265802751300        5.89233466160356     
   6.17395083489567        4.63513649592509       4.684604759636215E-002
   2.30858376119861        5.07055623579943        4.10033624520831     
   2.34244160500649        4.61699783342417        7.61911691261117     
   6.19764953619801        4.67286600623246        3.64433858871072     
   3.80808320466299        2.59970889005045       9.090154696973599E-002
  0.556308171196520        2.61426051762191        3.79527480015070     
   4.26222276860923        6.78845411545987        7.81543388584684     
  0.298212207404555        6.59893242939481        3.85513551484017     
  0.532331048403034        6.66816474712091       0.105190103729039     
   4.51689859810163        6.71052352482558        3.94373135462654     
   3.95360401783058        2.74094021912973        3.82535844818593     
  0.185693814105739        2.68240393418792       3.856241493052862E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.036408941196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.223417131227737      -0.407614883355335      -0.180240039890862     
 -0.457877887330130       0.691994446081152      -0.339818506607101     
 -0.470550072740093       0.323896075438595       0.817323889481223     
  0.355931533496826       0.266913895132496       9.947973113934591E-002
 -0.229271506975494       0.150831316653076       0.116587208347671     
 -0.110155654946073       -1.08554108368551      -0.257978451527004     
 -0.687395204722250       0.107963471630738       -1.28930120697845     
 -0.684495948521275      -0.588693989203446        1.09203712106181     
   1.38041306166431       7.636944015817135E-002  0.902136404831915     
 -0.588817117086218      -0.358276791001631      -0.392737563756903     
  0.962344117204911       -2.56609310817601      -0.227595853537918     
  -2.02726323712882      -0.154975797998058       0.468373109132098     
  -1.73970474251302       0.628367705640921       -1.49761182985627     
 -0.650692907609065       4.397482176857774E-002 -0.279201233003332     
  0.622951473242268       0.113478546214885       0.175517446687860     
   2.18034292828649        1.53764292901168        1.69291740863131     
  0.482934394377271       0.235604198790040       0.358006404789046     
 -6.971080156218888E-002  7.748640672214989E-002  0.672663910070562     
  0.304956639071518       0.142345413330939      -0.797866357484161     
 -0.926993372579822       0.533922015575996       6.522528115831121E-002
  0.810606487855529      -4.308413064760252E-002  0.772098401060434     
  0.820387726395807      -0.256241828336809       0.489971490124567     
 -0.768294489916131      -0.608269921870472      -0.426202222967413     
  0.749454057578585      -0.184825046428076       6.767702190492751E-002
 -7.394871972645495E-002  0.422099862030807        1.14977058538986     
 -0.388125738069930      -0.473365620809983      -0.112078741393404     
  0.102249091499757      -0.138509785732636       -1.17332049566705     
  8.659241151768224E-002  0.245936251582922       -1.60677989645260     
   1.16405547541786       0.296246195946152       0.496491565602259     
  0.278888276748833      -0.765342906818604       3.837646787485797E-003
 -0.697319934320604       0.464976414873416       9.997939751395826E-002
  0.232210817559315      -0.596085983912700       6.834424502808674E-002
  0.333221453982260        3.46931367649229      -0.357413372028097     
 -8.568839380603217E-002  0.280524279873331       0.170108614301732     
  0.456375641598142       -1.58242273322356      -0.439293184850877     
 -0.929646235206141       0.562506773538532       0.190197226417625     
 -0.740920564249497      -0.588329464362458      -0.419082156659063     
  0.191373045250431       0.152470773382491       0.186340029304310     
  0.539601508099451      -8.430551652743955E-002 -0.400625839452989     
  0.497436286249525      -0.347119603324825       4.372725277080314E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.89245984635711       -8.80535298372298       -5.56811685786022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.55186767829816       -6.61890299214667       0.673493188352005     
**************************************************
     Configuration num.    368
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.091979472515205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85488149775932       2.046478774020395E-002 -0.126529690548072     
  3.360945161762069E-012   7.92037630569379       9.681639230320971E-002
 -8.016943348857228E-013  5.113245814668137E-012   7.81521945059574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.28589781262366        2.76784233918640        2.01139685241161     
   6.42051881200991        2.65482186018356        5.79683511985435     
   2.42591448429160        6.57955968713290        1.76539020142248     
   6.09096422861393        6.46318867284525        5.84839644489080     
   6.25200849381812        6.55754438363722        1.81022089185067     
   2.40526877308173        6.83438472020052        5.90533082329661     
   6.33187574684210        2.60322224293657        2.15391829538860     
   2.43784749406517        3.00372959991880        5.57283324816760     
  0.281511673827768       0.659442663901853        7.63501711120063     
   4.31780886615219       0.736948983859177        3.80922879702524     
   4.25852659675633       0.819807980883380        7.74769589280760     
  0.440555372912103       0.603211494400905        3.81541934777250     
  0.433409477125558        4.63170038016385        7.77640624123018     
   4.24174195536962        4.71307515185811        3.87053398899818     
   4.26823903543958        4.54111976686195      -7.138348319981711E-003
  0.289589716309749        4.66250655796419        3.89483836846577     
   7.76285247551721       0.601562787376724        1.66896812866072     
   4.01921206367639       0.888392063308425        5.81264299936460     
   4.65820041673504       0.817843166284596        1.86701047558005     
  0.844320794878944       0.669382777518296        5.70826658090151     
   2.31721914778850       0.610564025909074       2.883462682396675E-002
   6.29435946634006        1.08905733549184        3.99363879135001     
   6.17696074330915       0.925308493459758        7.45249711832172     
   2.39380186905712       0.588873271082169        3.49733181388104     
   4.11619113650655        4.74445145523443        1.93452790812497     
  0.174402521474126        4.70446232848247        5.74637703681275     
  0.575149760763505        4.61458907904513        1.89531899567554     
   4.44951602591007        4.51971395983448        5.79874986655707     
   6.26909627908509        4.62869172102144       8.351338773856184E-003
   2.37528759878174        4.92191210820968        4.18791264657068     
   2.28166920165002        4.68583625967885        7.59987031565845     
   6.23564445110518        4.68161339092944        3.67322603703064     
   3.81288237345846        2.80220683497619        7.73732706089962     
  0.609110572188643        2.71266482033471        3.82356551565180     
   4.34415549574423        6.76747626130683        7.73836648099421     
  0.317852329139426        6.61003948711498        3.85880072193009     
  0.519185776418725        6.53731666928833       0.152924091602593     
   4.52804756676363        6.75773672022526        3.99884056275585     
   3.90379335603232        2.78725526823433        3.75222806027940     
  7.583965931199699E-002   2.66402254380861        7.71766000683778     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.840102232778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169624031172530      -0.616833340065049       -1.01102234266035     
 -0.767087396135092       0.768943847193846      -0.333777395626908     
 -0.502766441388365       0.472741536081265       0.498913362530378     
  0.564733401907167       0.396136057131610       0.208616499733050     
  8.516990263217532E-002  0.212879552674943       2.464015295220566E-002
  0.251062355030214      -0.551431907526449       9.464009386873541E-003
  0.108321755758238       0.476058915894285       -1.48398763437009     
 -0.842311575059448       -1.60688441166620        1.68867603467472     
   1.08254762558709       0.505469652140822        1.23149789184142     
 -0.293835905352732        1.02538103732275       0.356370504325069     
 -3.993650009128634E-003  0.653915827369572      -0.441520608059887     
 -0.549972955921554       0.799801484353938      -0.530043947355448     
  -2.47820283976209      -0.912113729127882      -0.313632768057058     
   1.24657936495965       0.496704412585508      -0.389270355558640     
  0.452856524431927        2.98447089838925      -0.541981618675410     
   1.91947668334783       0.852189070300108       -1.38872474120283     
  0.590429565807916       0.388717370465108       0.685228608814362     
  0.196352004959357      -0.107487136920459       -1.18457594489975     
 -0.507519158135221      -0.405272154815736       0.150047027537688     
 -0.915135160039817       0.477578695869388       0.379911332257644     
 -0.476773208382206       6.176680436383059E-002  0.903329955946095     
  0.220194072078898      -0.923150299068645       0.417165254459391     
 -0.150887309627434      -0.876198232184583      -0.300680388767812     
 -0.368427202953268      -0.424596046881614      -0.418682739439812     
 -6.100110876234541E-002  0.126438242597575      -0.417893359334070     
 -0.104963390349751      -0.147429310177053        2.30399858400148     
  7.384759126445099E-002 -0.103338722772398       0.523472235855712     
  0.568152894342565       0.276573138587275       0.616311043074038     
 -0.569536196848546       0.334593064577853       0.177702136016022     
  -1.24603493680243       0.619855804097275      -0.640516930675763     
   1.59505657791408       0.403070145479306      -0.252516916798001     
 -0.628365237778749      -0.546033440803437      -0.300452972230068     
  0.399900493563417       -3.33746719906612       0.422178862912322     
 -0.411496919930488      -0.679145620675301       0.102055447605442     
  0.300007838205642      -0.992672990583135       5.303629765805806E-002
 -0.512897483162217       0.330663406818846      -4.577114456807102E-002
 -0.695430712132074        1.52076712593345      -0.626916366723669     
  8.938243311721798E-002 -0.857436497912665      -0.129026242250606     
   1.14519441741884      -0.702007047338529      -0.333130767633025     
   1.36307139624633      -0.392225656941452       0.333475408228437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.83756982495141        9.99798397981677        2.69795020828622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.290948297827877       -14.5953112114042        13.9645320768133     
**************************************************
     Configuration num.    369
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.091979472515205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85740581039683       1.170875398605426E-002 -0.139194941432662     
  3.362898338907934E-012   7.91335072144550       9.856918228813859E-002
 -8.059877915773335E-013  5.110442925704891E-012   7.81554166685805     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.27394090650842        2.77642862793935        2.01878841200146     
   6.40449066003612        2.65866543130078        5.77676793525816     
   2.40637339500142        6.57078156005862        1.77195101651379     
   6.07573053699988        6.45034639391232        5.84874956777144     
   6.24766074193097        6.54068368422504        1.80349666935512     
   2.40826866471681        6.80762122260672        5.88998811861157     
   6.31911051011446        2.60039589937599        2.14063963041684     
   2.44232202300735        3.01138370310387        5.57394383897878     
  0.292390831532773       0.649771977110359        7.62921879779369     
   4.32048043310927       0.734286971746579        3.80405923688104     
   4.27354054321880       0.806346114975467      -6.532425345623799E-002
  0.424262219422883       0.608703471010991        3.82638718534924     
  0.414982527397466        4.63529157840453        7.73799765951637     
   4.23957400335250        4.71013677063597        3.86295921910460     
   4.27766867847386        4.53333821430316      -6.911244416839540E-003
  0.306838186326392        4.68043671130498        3.89728909873245     
   7.79986428822079       0.596250185521464        1.66887724377305     
   4.01055363353367       0.898965689516501        5.80263880003532     
   4.70929625693616       0.848509088341684        1.85408397735120     
  0.808705764100089       0.672455421710727        5.72832042349638     
   2.33397446353211       0.597856349358583       6.518942644858129E-002
   6.33337467992154        1.08437823955659        4.00789657326608     
   6.17009395262582       0.885637356345403        7.41069968133716     
   2.40411282621064       0.579080388154088        3.52183826847016     
   4.11245486400207        4.79058683208965        1.94461590112473     
  0.150367493778668        4.69363620938142        5.76611166378708     
  0.568782113366845        4.60186065504605        1.85545002867989     
   4.45826284862206        4.53348612095918        5.76420466875785     
   6.29299021082090        4.64528698816929       1.116291143782902E-002
   2.36452242891532        4.88234420743118        4.18994488264588     
   2.30645549258667        4.71393801525079        7.58988402184305     
   6.23536195687002        4.66043087191316        3.66791350935958     
   3.83042541663231        2.81442957842212        7.69741443303756     
  0.614075926884468        2.72500804715117        3.83875577610032     
   4.38236556861183        6.71682091871128        7.71259168406141     
  0.298891924489949        6.62270913832071        3.85938670454923     
  0.492246481066269        6.54098669734872       0.142799228289010     
   4.53746040000760        6.74294797043117        4.01136807554761     
   3.92653878986480        2.77815573729126        3.71901467490121     
  9.015130164906973E-002   2.64016255836651        7.69016398484508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.001253933886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.197320465402678      -0.658000983780091       -1.11104327444695     
 -0.740199680928605       0.705890172431285      -0.204438215429147     
 -0.569715954309082       0.445430086604068       0.365265584156844     
  0.721462126872509       0.489835738380188       0.215117350755424     
  0.159408004541093       0.238831151244088       1.403059571337134E-002
  0.225743246753530      -0.301490309862589       0.101874993040396     
  0.395630504572816       0.606363582552361       -1.34259796673332     
 -0.767067662361326       -1.81550014203822        1.66705568549764     
  0.758208012675572       0.574086650453213        1.38938568452663     
  2.510964478123179E-002   1.03269511349434       0.359061770927480     
 -0.242090703019065       0.508856320952035      -0.759896776790523     
 -0.144753170531746        1.10045700889212      -0.506063127709412     
  -1.60303319310884       -1.03124755293198       0.141746649841746     
   1.37290580179073       0.520370927325403      -0.542727196034996     
  0.660769483530000        3.65516275581853      -0.447805117832789     
   1.39169930340337       0.529396625587160       -1.20112145922695     
  0.471750063691255       0.413117744597296       0.551441436406664     
  0.120204996823358      -0.193566856803333       -1.06580070320505     
 -0.724987264739924      -0.722914002574844       0.324083362407496     
 -0.623430813907524       0.255568009825194       0.159665205153990     
 -0.526932003026565       5.727474147826828E-002  0.734759676686987     
 -0.236141940199639      -0.971905887954559       0.196919368783107     
  0.360111197054319      -0.755751615297963      -0.236402273334973     
 -0.549744841650364      -0.432334233005633      -0.489018596224236     
 -5.562922770684626E-002 -0.103437572366430      -0.957622086576615     
  1.688951327424499E-002 -2.241173592292314E-002   1.38262636989840     
  9.976960665012748E-002 -4.155486500876628E-002   1.12865236804357     
  0.571278158805903       5.663468752938881E-002   1.30812166464115     
 -0.763682967953484       0.103972735411117       0.115463134092253     
  -1.21526259254715       0.911074974731854      -0.729213015820303     
  0.816629929365421       0.387053661906712      -0.226704395400927     
 -0.450701805855686      -0.500095542874821      -0.371482019149615     
  0.293569009699877       -4.06175276905212       0.553154415985832     
 -0.380138583800358      -0.661347673357476       1.836734329818844E-002
  6.707119951635038E-002 -0.358510508896964       0.171377915644804     
 -0.447907134017584       2.610454509614365E-002 -2.813447341918147E-002
 -0.540131759554837        1.33227059432295      -0.605454351265844     
 -5.123501485208341E-002 -0.693218105407685      -0.257080406119639     
   1.06053497201562      -0.587017525519676      -0.175889294512595     
   1.24205232573019      -3.406303290347184E-002  0.360506170192802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4385552882319        12.6011267606405        1.17357783946803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.24108880304745       -14.9549563379649        17.3203430660531     
**************************************************
     Configuration num.    370
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.091979472515205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78711485412862      -0.101419944473568      -0.127317695088488     
  3.217520614446042E-012   7.87030566296852      -2.430246215951381E-004
 -8.905186849585196E-013  5.081730899931206E-012   7.87802905625468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.25574286001393        2.65011368970545        1.83398953164749     
   5.98909487447095        2.70749882512468        5.66255497229260     
   1.97027087265771        6.72665089649971        1.95181216616084     
   6.38355338282153        6.82014851105174        5.69049157753340     
   6.14862212939497        6.51144449920356        1.75880624610035     
   2.34783714683726        6.66287787251966        5.68044750812990     
   6.10298486914492        2.52941782203624        1.59880455064255     
   2.29425291335938        2.58434517758437        5.96689069917417     
  0.348615584092739       0.833236251164654        7.80650216491017     
   4.17475094985376       0.708882082599030        3.76056422453594     
   4.22542627679462       0.706270186467978        7.76246144414408     
  0.353574448860747       0.885209673622745        3.94057832316417     
  0.345116842134787        4.72068329118670        7.86440865484801     
   4.14331698684099        4.63908399746366        3.74765512580912     
   4.17090979156698        4.67758287651483        7.72295933050280     
  0.260839166120268        4.68739946261316        3.91665316858999     
  3.803617127143446E-002  0.857281435468724        1.90036745541341     
   4.19735734805055        1.01365672112764        5.79611908496946     
   4.39602747941949       0.473989242930686        1.80493487442742     
  0.640207647926585       0.673164047226710        5.87453044796869     
   2.33573485104564       0.466968816668957       0.205491812167194     
   6.19207014165354       0.970065734605352        3.97032608511261     
   6.14989932190608        1.06664265829566        7.51970876033889     
   2.19555329266633       0.699013181307916        3.45755297434539     
   3.95670557889905        4.99402296714572        1.77048264031845     
  7.307848155940624E-002   4.81415713337807        5.89822367515555     
  0.423431992453833        4.55923380762108        1.85855401903827     
   4.28301757258869        4.47195193397399        5.66923390158733     
   6.13907480714273        4.76660910532614        7.65892525916343     
   2.26835301263187        4.92874818218470        4.02677478755577     
   2.20304435080465        4.77100555678792        7.66722457576628     
   6.16989578516883        4.50111650579191        3.33774248566837     
   3.87500243913797        2.90980617221733       0.186038694040860     
  0.570481226115055        2.79409455379593        4.04170199111890     
   4.46808908150798        6.68514924310532        7.27529072118851     
  0.248681463883237        6.70380069013700        3.80720566758819     
  0.207787007049991        6.73802061472131       0.233774124741076     
   4.45010987504709        6.65540983330945        4.08950822103555     
   3.98720843551224        2.74702511838674        3.58071194669387     
  0.335104047809517        2.73361202892722        7.82537399029068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.647930407649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.894357105297175       0.267775007514288       0.567370352823886     
  0.708566251948652       0.598736817589440       0.109667782946472     
  0.711567865494709      -0.880232873534136      -9.987993571972752E-002
 -0.705049110189749      -0.564204743971882       0.362885531577109     
 -0.219163925651002       0.129183843252337       0.234931887693018     
  0.380480470027006      -0.113808956139489       0.681589384676579     
  0.182448955593679       0.613893379716933       0.872770720528395     
 -3.957359134850582E-002  0.918815959621302      -0.377614858326197     
  9.617878949866084E-002  -1.17550915457680        1.07392011403249     
  0.868255731950864       0.506366751428533       0.157038811799743     
  7.159485244571460E-002 -0.324144732423875      -0.635483069488887     
 -0.975071322931195      -0.754283795763614       -1.39926560615935     
  -1.71711034856777       0.289565520982858       -1.59231762724623     
   1.16093719606703        1.34441484524908      -0.437761418433370     
  0.324382825932810        3.77532210145291       -1.03051544928369     
  0.864103819899204       0.259699762531013      -0.459681652056845     
 -5.498314286199642E-002  0.212766851583974       0.693226345221327     
  -1.15667889678859       6.974860252020222E-002 -0.695802006315028     
  0.267761774536293       0.120361370891761       0.645800604473627     
  0.263126412367782      -8.500958181680351E-002 -0.242893722748852     
  -1.04056689851843       0.800516541140033      -0.788638286683273     
 -0.433565933830295      -0.113281807033535       5.242147724067826E-003
  0.354659432264159      -0.400752898334518      -0.274725592583055     
   1.40659990238728      -0.169671368118384       0.706245636767076     
  0.164081999834322       0.253399905488635       0.530024526118869     
  0.146314852381828       0.269440469367854      -0.969787198599407     
  0.224561284259467      -6.482559062177266E-002   1.83410600408838     
  1.466281876367521E-002 -0.482976100933759       0.859612388503917     
 -0.152002132562605       -1.07683106792768       0.931894873377978     
 -0.571167211976221      -5.164098333462944E-002 -0.169187065291524     
  0.912524231179823       0.513318726672414      -0.568100191922903     
  -1.23194843785249      -0.289958489290360       0.575112428553300     
  0.816812463461891       -4.20544065101783      -0.244251027547578     
 -0.120705996409866      -6.325377987085885E-002  6.678935980806135E-002
 -0.427988213409806       0.199327400561979       0.637561791768533     
 -0.416377178138586       0.194083512571091       9.503049485789021E-002
 -0.168133638318474      -0.617831445641475      -0.808917660804497     
 -0.256276683993989      -0.167107949694475      -0.285314494541038     
  8.937861575851612E-002  -1.00008694312011      -0.136912103425325     
  0.549670611111036        1.26431545344117      -0.428601489655665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.19523617397859        1.37701082019452       -14.8515913263495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9011416353099        1.21465528403604        6.11760720450376     
**************************************************
     Configuration num.    371
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.091979472515205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78518693756623      -0.105786608703160      -0.123568945210066     
  3.187446268565744E-012   7.86794901010317      -5.749520626554805E-003
 -9.193948500743820E-013  5.074211525682206E-012   7.88112068996162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.26534159769600        2.63707742127556        1.83268648384347     
   5.98231466566906        2.71277716191294        5.67608753251149     
   1.97663932286151        6.73614148216202        1.95422879188636     
   6.41052759723381        6.83836143598922        5.68589927536345     
   6.14675514273190        6.52169237826091        1.75442676771871     
   2.33743350006911        6.66024468097477        5.67049780975471     
   6.08878265044630        2.51200710080008        1.59083990438220     
   2.29178640588751        2.56665726733321        5.97232486310938     
  0.331964867748376       0.831803137448596        7.81450107943380     
   4.17632416906088       0.713719157546276        3.76564143347266     
   4.21647424294751       0.718364097151306        7.76120854277221     
  0.354360632473735       0.886910055250086        3.93629186167533     
  0.330861506276695        4.74038831494357        7.86689834441507     
   4.11136051270259        4.62974985967235        3.76145012420947     
   4.16531998905216        4.68249014511056        7.71109626324988     
  0.260188486514934        4.68124393921230        3.93418087658594     
  4.644905646679030E-002  0.843968703333482        1.87894258501602     
   4.19761485489272        1.03574076575840        5.81806259476921     
   4.38489144501440       0.497019183835930        1.82730008867974     
  0.590371264340160       0.681578868578346        5.86464084290401     
   2.31272763327262       0.439875870551033       0.172535393155108     
   6.21187057068968       0.938259005961970        3.93334064406110     
   6.09377034051385        1.03858210081642        7.48389853732858     
   2.22200882022781       0.679147868057211        3.45543170863635     
   3.98190085241379        5.02375592764558        1.73445365387767     
  0.106391398303961        4.82380711718112        5.91424863649092     
  0.394437386291688        4.51840275855503        1.88734141429015     
   4.27183935042646        4.42665042665759        5.67261382384493     
   6.13507090498905        4.78553715072460        7.68967670393639     
   2.24393844746054        4.93039053563053        4.04618429457532     
   2.23439810385121        4.79376260849401        7.67079797216276     
   6.13589496716104        4.46855949847068        3.32948716712653     
   3.84019398689196        2.90828873057453       0.159654401626906     
  0.544113892605599        2.80244884000703        4.06945181913636     
   4.53879478153952        6.68304847051557        7.29384004199406     
  0.274491500361621        6.70549304116285        3.82906201779588     
  0.277608165932139        6.74024124659297       0.200992842839917     
   4.45138072753610        6.64163786891363        4.04417922836866     
   3.98806034144436        2.74169324705137        3.55256789287262     
  0.285510161717660        2.71039285856628        7.79927428106836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.447643699263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05398883165389       0.297165351124315       0.505266053577933     
  0.893493611698325       0.452866429221724      -9.803444144475601E-002
  0.771924559085119       -1.08773158659779      -0.185763080475168     
 -0.896371964885774      -0.677448789963433       0.281105262539103     
 -0.255285041139247      -5.053307024654071E-003  0.271072206183746     
  0.351351316387524       3.203584526650744E-002  0.835090443731114     
  0.219927802895054       0.755017006601343       0.897773482740511     
 -0.194229422917851       0.981154306663891      -0.323979173533198     
  0.110750729627801       -1.38550582942888       0.590558524776100     
   1.07945306926972       0.363480206065597       0.303408110323714     
 -0.455756474907115      -0.710244455901526      -0.258226358500105     
 -0.633763593740217      -0.613041360979842       -1.55351702569657     
 -0.917908875529725      -0.104593265992829       -1.11159930812938     
   1.60837086617327        1.45764087986880      -0.898126012663548     
  0.540913482102375        3.57893829121403      -0.843047909044352     
  0.284315612942952       0.407191492977496      -0.761584702223084     
 -9.085002268076438E-002  0.251069561309150       0.926259780223421     
  -1.22735251456879      -8.324450424303038E-002  -1.10874012398986     
  0.236382220459120       9.035552920139024E-002  8.350304562202200E-002
  0.509599271494649      -8.384973517457900E-002 -2.764363020224713E-002
 -0.766631061988932       0.987860690645157      -0.740032223367373     
 -0.812991457725769       5.110032670729401E-002  0.202170878621922     
   1.37483131745725      -0.154552926741874       8.919124686495813E-002
  0.811939282545772       8.791461326212202E-002  0.879737690199828     
  5.106189038194118E-003  0.134935717156017       0.996165439421932     
 -1.508006384419794E-002  0.300806069441653      -0.991609954168408     
  0.380727331297899       5.541024095492907E-002   1.22348126938296     
 -4.994898262890404E-002 -0.309788335611058       0.758328263988496     
  6.794330132721502E-002  -1.17741005354931       0.714404913797449     
 -0.412871441215437      -0.149697312846019      -0.276935937179108     
 -0.133306482362970       0.428458566745029      -0.501612252413552     
 -0.776399126092241      -0.140570220610080       0.780421280293195     
  0.883498092727961       -4.06855789680649      -0.209779705387197     
  1.034389816543392E-002 -0.396021675561984       2.993973030998242E-002
 -0.730354416943099       0.369099563984406       0.584359591854388     
 -0.486519262118481       0.132446456607321      -2.769905690192824E-002
 -0.597746014452395      -0.967728861235120      -0.631565020205882     
 -0.272924692247845      -0.113243673840106       4.372167401934593E-003
  5.880593983076159E-002 -0.987653895371936      -5.883167176274117E-002
  0.578224126539183        2.00149067195157      -0.353240867743851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.64619145217249        2.51352363752086       -14.8405328029435     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9496875279735        2.19668225379769        6.49101045261219     
**************************************************
     Configuration num.    372
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.091979472515205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78038438749592      -0.113449960656923      -7.547647618176408E-002
  3.072361020707143E-012   7.85581037488619      -2.295959555615164E-002
 -1.015883622452588E-012  5.034439698332603E-012   7.88820034755581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.26991441109625        2.59657881704523        1.85355546723860     
   5.99017183914200        2.75336488251846        5.74422987264583     
   2.04271132024908        6.74218345738216        1.97506918202408     
   6.49789289118683        6.90609068275291        5.68090754769192     
   6.12192494367282        6.58084670600061        1.76373809497458     
   2.29865071324763        6.65874218122579        5.67038794908897     
   6.04116992087402        2.47459102692131        1.59990182942154     
   2.26043355612503        2.53465436817144        5.98971782706721     
  0.243221894597870       0.806651268345829        7.84779373232540     
   4.21918553331516       0.749013104910702        3.81251143459329     
   4.14734531933189       0.753322124523837        7.75474919206787     
  0.341499529901674       0.876908260669556        3.88096146264422     
  0.251979191012624        4.81430002023741        7.85220765296851     
   4.03115159075025        4.61867671179943        3.81124077888701     
   4.15952882327667        4.77443603139447        7.67298099618989     
  0.253380313406799        4.66839182531159        3.98078655927775     
  8.644178134774133E-002  0.871680825271554        1.92399584218592     
   4.01579759604683        1.06321402862557        5.72989097008854     
   4.37481531344657       0.585713521036351        1.81317473185799     
  0.468369238787038       0.717544495975649        5.85479104612240     
   2.18395739115648       0.514490542053784        7.84227615405101     
   6.15754193896093       0.836030778762835        3.85071477738701     
   6.12315333534072       0.908713250185097        7.40098282494582     
   2.32118193010894       0.628112039736199        3.64080696439578     
   4.03409736171064        5.17056100729896        1.76117644953854     
  0.206234606270705        4.92958613969072        5.87735432568740     
  0.365328887178381        4.38681240279549        2.04710137422180     
   4.16217065864507        4.22924648886228        5.78407312034047     
   6.12312652355645        4.64509055540519       3.973215399031838E-002
   2.12997747234059        4.86380835829052        4.07978132074352     
   2.25752396571454        4.92797001123168        7.58709444007302     
   5.96060520908368        4.33452216299670        3.49148571747511     
   3.86711659293631        2.56145164811457       2.204506198312981E-002
  0.434318886638221        2.76724803892716        4.21948228998403     
   4.67712533847294        6.68566298090254        7.45847631769392     
  0.305567204772320        6.73211317812879        3.86727584340333     
  0.435481078907511        6.66937380015354      -1.515691487694708E-002
   4.37635041341756        6.57396913929678        3.91309586557462     
   4.02497943351425        2.63632210007958        3.47118730304073     
  0.173453527949714        2.87228761610953        7.64055196347680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.713296552043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.794994795417935       0.467314050409004      -8.079208513746601E-002
  0.924590423892176      -0.142939599410068      -0.266826285681824     
  0.718043483591896      -0.810551639944498      -0.607864358295177     
  -1.66391973693076       -1.19284809485387       0.129619958903332     
 -0.546614090975932      -0.373309828535208       0.583896306690403     
  2.069323131167383E-002  0.458251550667925       0.769255187870781     
  0.241030313242921        1.21937185370540       0.801425976474055     
  -1.07016565966686        1.24085978298765      -0.222408030701267     
  0.885157087235735       0.396807176726824      -0.548136161509080     
  0.323298520427187      -0.858381194058835      -0.454743662792692     
  0.858232237673061       -3.33264314710634       -1.07184993413481     
 -0.577711525281022       5.803136067356151E-002 -0.165823896766087     
  0.652571924407145       -2.04465196706491      -4.053517303237857E-002
   1.72593606834076       0.505948636520856      -0.806292865793965     
  0.782904080813613      -0.122270110591540        1.35461348621390     
 -0.960688803810628       4.894644402887530E-002  -1.50161026157307     
  0.199522067957368       8.286237651763358E-002 -0.421277705628417     
  0.472910476459865      -0.839274506982544       0.417956339572172     
 -3.821177471022732E-002 -0.355376091616155      -0.169732020271692     
  0.726814773548407      -3.318329259137170E-002  8.281354422213807E-002
   1.03402585551976       0.494061127520056       0.662259265373913     
  0.371754413386181       0.192529978746999       0.466971983207203     
 -0.675669250339460       0.176908863217340       0.626928763739910     
  -1.15756520688599       0.135321148042267       0.180135139982229     
 -0.643945644830414      -0.506673979677250       0.159922873986476     
 -0.889151865265036       0.512835262806721       0.927622070628017     
  0.408472192828537       0.395922251701006       -1.37427412081383     
 -6.395809072200166E-003  0.437822144157357      -0.692075447018238     
 -0.437995704224336      -0.455115585790670      -0.343665178361598     
  0.849249925683696      -0.292940813796677      -0.564214860143375     
 -0.388081306877224      -0.485341231598185       0.264047818146765     
   1.01436327014388       0.311709489815892       0.797638468543941     
  2.203068850193277E-002   3.52004566574875       0.510687837722973     
  8.398615471544021E-002  4.808612210719299E-002 -0.237707279387067     
  -1.02727654589802      -0.304373667309105      -0.180620179239889     
 -0.467418537107606      -0.499818290231150      -0.652119831706568     
  -1.23617597008878        1.97085959838716       0.509182111527870     
 -0.123255032933305       0.340128457801316       0.844054394087598     
 -0.183566423259585        1.01435067751394       7.261479091350323E-002
  0.577308655892976       -1.38624285965857       0.243358315725360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.53482436893346        14.9741866386287       -10.6666776904070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.26875901786693        14.2962721486796        6.35722314204228     
**************************************************
     Configuration num.    373
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083354823869957E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78089401386946      -0.114935154672860      -6.192277865936636E-002
  2.985248848838661E-012   7.85391927712475      -2.315701245817255E-002
 -1.051217454906980E-012  5.009266650642114E-012   7.88649242599075     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.26318478439765        2.59185684921140        1.85990134821116     
   6.00325907980179        2.75866658503380        5.75835284939072     
   2.06475696079227        6.73499374962871        1.97949591773550     
   6.50652056782339        6.91149142540632        5.68402062599513     
   6.11336186679812        6.59134767407009        1.77234568847642     
   2.29236695033406        6.66199395504279        5.68049772279727     
   6.03666914019147        2.47856180316155        1.61209803392111     
   2.24716324054855        2.53967111039818        5.99103369493989     
  0.227646806496541       0.800621714673536        7.84776036763400     
   4.23349838066357       0.751356043987918        3.82314909543873     
   4.13371393370465       0.745160130822195        7.74966158200653     
  0.334449672887019       0.874234864022430        3.86620558807275     
  0.237674552212020        4.82017562809817        7.84429427908734     
   4.02995965631144        4.62221716385476        3.81780752730660     
   4.16222404458813        4.79593296439178        7.67361252969388     
  0.245218928918849        4.66591149036191        3.98121587862994     
  0.105951311058093       0.890786140022424        1.94155481741894     
   3.97288427492752        1.04298617348909        5.70278349316168     
   4.37705688235007       0.590536166372576        1.77336217492674     
  0.464334097809282       0.724815510673998        5.85610607254945     
   2.19069549345553       0.551807406411235        7.80862068509707     
   6.14157904047066       0.828590638915644        3.85510987711191     
   6.14650762680116       0.887901842375555        7.41129399033741     
   2.28724654702032       0.629265584974537        3.70508057640805     
   4.01749804525918        5.17752449651373        1.79124136952702     
  0.204393815541988        4.96720386018265        5.88473559216101     
  0.386397895047796        4.38113953376808        2.03231388265463     
   4.13154745757510        4.21616864817960        5.78869083444614     
   6.12096762015877        4.57952004181879       9.172719403368595E-002
   2.13537805976220        4.83194953416628        4.06683957201855     
   2.23283280770185        4.94968673334613        7.56508237118566     
   5.96108235801385        4.31482267456628        3.56502155357603     
   3.89698539217012        2.56939179447270       6.961476414809041E-003
  0.409477814640669        2.74880132776966        4.24725420800153     
   4.66956501650379        6.66988299985157        7.48843541707567     
  0.292708055506576        6.72122228484878        3.85041686151187     
  0.420193540769768        6.69551538769430        7.84218500528947     
   4.35199433488438        6.57203246154914        3.91313844265085     
   4.03282033202564        2.63788178942758        3.47030409093086     
  0.184207652375587        2.89988790892945        7.61760233767873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.783774981370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652414485116097       0.522478210340071      -0.162160404381697     
  0.729124315035542      -9.915360733992959E-002 -0.183285160782057     
  0.563950904149115      -0.711505439166949      -0.550381409405655     
  -1.71112483223466       -1.27000617219065       0.107583418175216     
 -0.493366594847084      -0.453876502523455       0.573948904588436     
 -5.478916391711120E-002  0.374515077969222       0.614256322959057     
  0.233028287540313        1.22515663517862       0.756929511215322     
  -1.06502731815546        1.25426671468785      -0.213009369770077     
   1.52944700360602       0.699616256547452      -0.433920495118877     
 -0.717101010634107      -0.839035723554848      -0.926543680059186     
   1.24185144024477       -2.77258522631216       -1.47548542068281     
 -0.716293550971361       2.060544625985149E-002  0.457870287551950     
  0.978985919727629       -1.71216168929396       0.176753099466593     
   1.61197944409764       0.321897528292222      -0.649857850269822     
  0.295586620490623      -0.667117529126497        1.36273665391619     
 -0.737308980098122      -0.113862238337712       -1.47586481308418     
  0.160355074385473       5.519638658847958E-002 -0.923057599915183     
  0.775808181631745      -0.832088077570599       0.909570694175492     
 -7.117418319315866E-002 -0.355673721772988       0.653292987723829     
  0.618049496819928      -9.355187189499745E-002  1.118512357833632E-002
  0.682523382640573       0.374220731980404       0.760160808060518     
  0.683358237108428       0.156965729325115       0.395847216783639     
  -1.37580314577880       0.172873039652187       0.580535557935723     
 -0.381082770265490       8.708044422765407E-002 -0.195777517714293     
 -0.462482160803100      -0.574072118008327      -0.128245387234961     
 -0.944242500796879       0.413779921226212       0.546589543344608     
  0.268858356972996       0.410275066955077       -1.11667493799864     
  0.242536295747344       0.521250840598526      -0.556450548735155     
 -0.730497977512966      -0.154247626528791      -0.320866156496706     
  0.502872571123049      -0.183652458992176      -0.498541027404499     
  4.555548476738601E-002 -0.363802410851891       0.332328037015900     
   1.12117347412662       0.411712740521174       0.638350310231156     
  1.204990473585992E-002   3.17722709658624       0.570647964183816     
  4.715081709498405E-002  0.407997007945837      -0.305891835906918     
 -0.838513432603661      -8.698674071535074E-002 -0.362135790187832     
 -0.457224667392413      -0.459652045768128      -0.697013983443213     
  -1.21040669503326        1.41583949713519       0.672285978570006     
 -1.528478411444051E-002  0.453426426409387       0.859620916241668     
 -0.218444185234312       0.869386864565827      -3.116414600106733E-002
  0.507111057131783       -1.59971096806029       0.224134545300345     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2550311342723        17.5528779070734       -8.58308689400232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.10570254810253        11.4707164857385        6.72075936803282     
**************************************************
     Configuration num.    374
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083354823869957E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78142221723198      -0.115094133737345      -4.696631374901068E-002
  2.922649416859947E-012   7.85306448796569      -2.305200009633309E-002
 -1.073788004601445E-012  4.988966281688865E-012   7.88495219353936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.25443014947309        2.58926581649095        1.86673207483568     
   6.02024351607001        2.76551761803017        5.77216387510790     
   2.08767563617501        6.72661920889662        1.98297034309760     
   6.50923066775474        6.91415594995827        5.68863313306526     
   6.10201717328628        6.60231925987840        1.78592615454173     
   2.28646316690656        6.66864443025242        5.69149394341957     
   6.03349264104793        2.48940394365025        1.62631269176430     
   2.23163444412019        2.54865634570876        5.99443910716925     
  0.215599762142078       0.795617047250358        7.84856224067742     
   4.24640438708184       0.753589586461519        3.83163794144945     
   4.12198072955830       0.731134948087687        7.74402153346365     
  0.327246556083162       0.871171317560502        3.85279465665384     
  0.224919126990381        4.82329660481290        7.83638859324814     
   4.03258355155558        4.62822724541589        3.82321795811232     
   4.16527688132000        4.81878676186082        7.67970291974385     
  0.235239487361198        4.66279002885247        3.97983822289113     
  0.128803138447263       0.909759523126645        1.94482167193279     
   3.94379370995302        1.01073935730828        5.69070586473093     
   4.37924669882965       0.589476814362182        1.74100636789513     
  0.468065661869272       0.730480991689769        5.85373545187258     
   2.20502286505391       0.595601534592976        7.78488422712571     
   6.13159571998206       0.826753355841712        3.86453278465377     
   6.14584181807376       0.872558584498898        7.42883989865507     
   2.24819263729724       0.631281921334527        3.76805773306577     
   3.99382884739397        5.17320718444193        1.82178962697874     
  0.187477456430471        5.00957731607613        5.89763921060124     
  0.414325965054139        4.38302589834819        2.00664413762065     
   4.10798908635771        4.21670440083047        5.78490021842885     
   6.10824612243308        4.51796494621405       0.142958124065966     
   2.14752469870790        4.79961252778129        4.04639762038857     
   2.21287858964849        4.96619804609196        7.54740693163258     
   5.97874651770403        4.30217256396124        3.64747885357443     
   3.93089667962297        2.62215717062241      -9.050536110346705E-004
  0.381757384075635        2.73740404743110        4.27144282733524     
   4.65242974760792        6.65307891232353        7.50892995051430     
  0.276318979241449        6.70572600238153        3.82431595345587     
  0.387844328601568        6.74096401925011        7.82486601125281     
   4.32445607827888        6.57602245498113        3.92494862227702     
   4.03715762456164        2.65185856433149        3.47018776235985     
  0.202104569576125        2.90629197947636        7.60402504306581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.043882825281     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.495609873747310       0.583861589400975      -0.271110303482819     
  0.490703778379304      -8.186669796838916E-002 -3.344618750145058E-002
  0.351059632446623      -0.615250232801331      -0.463135829351926     
  -1.70662642015945       -1.22921272417846       8.005245807170130E-002
 -0.385890362644477      -0.517871156042789       0.539363197185218     
 -0.124054591138094       0.273557605938596       0.429144191160605     
  0.185484337787760        1.11523833164993       0.717175206523742     
 -0.862927923157729        1.19556868473362      -0.199644853262910     
   1.87448173780948        1.21985755054265      -0.517184042819679     
  -1.52895429438269      -0.665670314949487       -1.15864150608237     
   1.58242231809815       -1.34398556222888       -1.75169869930423     
 -0.900601066470854       1.552506088453158E-002  0.908950731780858     
   1.20047013108251       -1.22994613963820       0.425523325618912     
   1.57021730985273       0.149622191284519      -0.485705136768152     
 -0.285430512513532       -1.54120049256268        1.25652448497828     
 -0.444305781865434      -0.185372001462391       -1.41482441614747     
  9.399288991840252E-002  5.818380541154804E-002  -1.13723079809425     
  0.903548296783183      -0.689426395351794        1.21888726931181     
 -0.109817477535836      -0.320942579500148        1.32163068083884     
  0.425154429588189      -0.174813370310398       2.618666566662802E-002
  1.991913416180989E-002  0.207451393413326       0.868965897298531     
  0.902225018928848       0.110082140893030       0.300054040436970     
  -1.44483801772690       0.150141035558403       0.500098043530681     
  0.359062629389904       5.915340830069076E-002 -0.546571085604134     
 -0.199654706396829      -0.576756297773786      -0.391398240038518     
 -0.908336954770994       0.232854191817780      -1.514941075867816E-002
  0.105733994951569       0.403882987573333      -0.729078972894003     
  0.449606607209458       0.597960602156522      -0.308560454634386     
 -0.676628543246207       0.265556055121999      -0.420963711053751     
  5.779553897229267E-002 -5.182639096104606E-002 -0.348974135500750     
  0.280548443811582      -0.262726423632814       0.446090770022928     
   1.02255625147166       0.546986061410967       0.364597030886056     
  2.003254419901889E-003   1.81901290449920       0.589466728985446     
  6.728346168967447E-002  0.583972604276488      -0.332661029655795     
 -0.589002170240786       0.396207677235711      -0.461280190752877     
 -0.447504492833926      -0.323432695921076      -0.704859296576378     
  -1.19307263445321       0.297066566690350       0.758686996959319     
  9.503304028375685E-002  0.503856394171471       0.805642843955541     
 -0.187467400096461       0.551449634308775      -6.328460694377226E-002
  0.447032299965839       -1.51134948627066       0.194871540289989     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.85958766063029        12.8271577750324       -6.94501290196936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.80854051356374        6.82797150293426        6.85886978750530     
**************************************************
     Configuration num.    375
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083354823869957E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78197973742977      -0.115608543250810      -3.149508915441986E-002
  2.920852828523889E-012   7.85202506094554      -2.200237654976640E-002
 -1.075262601832501E-012  4.987180113891375E-012   7.88327732618738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.24503879600879        2.58831523991502        1.87230209446147     
   6.03974898075536        2.77170108471442        5.78562816451722     
   2.11140252995894        6.71726011897062        1.98779631306343     
   6.50673069941653        6.91219156997553        5.69443657570956     
   6.08852934577920        6.61206255438549        1.80317472204585     
   2.27841249574802        6.67664361070317        5.70567484564158     
   6.03109190884983        2.50375054276140        1.64060918850071     
   2.21449921670468        2.56015740977994        5.99909919741365     
  0.207338836926397       0.793031434350482        7.84865246784254     
   4.25618857120151       0.754479902127158        3.83863431453971     
   4.11374622490192       0.712682792810831        7.73554369581714     
  0.318387167516438       0.867239085940430        3.84166472785786     
  0.214848963858857        4.82349552968964        7.82743765728728     
   4.03902369832197        4.63466277447061        3.82781289603876     
   4.16808195712138        4.83842422270689        7.68922848999686     
  0.223850040822471        4.65751076315707        3.97643313746889     
  0.153596251274459       0.929384432592946        1.92857180422257     
   3.92524025296217       0.966305470906231        5.69793115858426     
   4.38229276357012       0.581866749691953        1.72412397672302     
  0.477028760592737       0.735178803277288        5.85043601597665     
   2.22141647932734       0.645333449029592        7.77273219161263     
   6.13491960544505       0.826458453099693        3.88057469254402     
   6.12103508434997       0.857332177195403        7.45273744130705     
   2.21845560319617       0.634905160105818        3.82325622460398     
   3.96362422500159        5.16009887630768        1.85020946113841     
  0.152232182369361        5.05405310572160        5.90716552003576     
  0.444538287417678        4.39117389366126        1.97410732373119     
   4.08797280605063        4.22946742214196        5.77845324419418     
   6.08700357016857        4.45892128676857       0.189686656069152     
   2.15834422011692        4.76435120098905        4.02729529461684     
   2.19831665516702        4.97898417153938        7.53896403077195     
   6.00823768726975        4.29587330888766        3.73760460442533     
   3.96737332485290        2.69950873971718      -4.221781747965055E-003
  0.353622325670710        2.74077440992154        4.28754660073746     
   4.63146891792611        6.63782041355925        7.51877824579332     
  0.255363615637064        6.68475510817919        3.79220375438991     
  0.342853260403248        6.79256465183812        7.82298344647282     
   4.29910126703171        6.58647688208945        3.94843400232793     
   4.04031132687800        2.67335271241012        3.46988715010949     
  0.225042890489406        2.89034024066016        7.59479719674040     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.257173606042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.335569100715408       0.641529114611172      -0.378105876503870     
  0.220643303696597      -0.106464884998179       0.199939299604242     
  0.104654523416479      -0.505418599977803      -0.390349245056965     
  -1.71143614729157       -1.06866906643934       5.572078435516509E-002
 -0.245716787862397      -0.554351865167151       0.474989503081451     
 -0.159895063317623       0.166575584241270       0.259695985513207     
  0.121731746210788       0.879871322835389       0.692003643289882     
 -0.532995171223180        1.09436827327876      -0.216005975967456     
   1.75821897364445        2.05073848337791      -0.842278955047836     
  -1.89950254533894      -0.395242923731815       -1.10776654872811     
   1.99718524060237      -9.793019129849977E-002  -1.72362224702488     
 -0.954092363831740       9.939650214088264E-002   1.08489120271693     
   1.26430026921366      -0.880790738481506       0.684212969482710     
   1.48529712828831       6.658878608469436E-002 -0.267595611700374     
 -0.882476290323065       -2.41271826801375        1.08552717553842     
 -6.553861470272390E-002 -9.288513101045069E-002  -1.41236044360868     
  3.677087739966953E-002  8.328238867350587E-002 -0.837000081354574     
  0.887270303460941      -0.431215070672701        1.17444107853527     
 -0.168187899893261      -0.250839923323634        1.68302959902892     
  0.197390955996153      -0.258565542463031       1.401089258281543E-002
 -0.838874312156107       2.788745289320064E-002  0.980015485178521     
  0.796137866247063       6.740824633234521E-002  0.181143155997940     
 -0.860102482626269       0.143799726839065       0.424205019984305     
  0.844870297613747       4.335325584463116E-002 -0.819945409229434     
  0.121702417044886      -0.561495959079521      -0.620759191513259     
 -0.748079319439035      -1.498149227464493E-002 -0.504812467194005     
 -7.351837941677003E-002  0.363370640126583      -0.279637396510324     
  0.602934566192350       0.597674904542361      -3.621086646574512E-002
 -0.283002883663161       0.729457702804211      -0.550650835952902     
 -0.287867173065059       7.631039161874165E-002 -0.213841779550417     
  0.293399609900397      -0.135293567266130       0.474807052885344     
  0.700063111246398       0.720441373828604      -4.304613413428811E-002
 -0.134876680168573       0.389922180971304       0.628585120423794     
  0.143085998297447       0.393710709651591      -0.283255748588152     
 -0.337548151596896       0.952362492461475      -0.483822018412068     
 -0.411026811365588      -7.379533156968353E-002 -0.680680843566174     
  -1.07037167964120       -1.25568236041862       0.763739336900829     
  0.193335499357271       0.425520948165358       0.689443186145189     
 -9.632558288691885E-002  0.134998691620989      -3.813661626800766E-002
  0.338994528498138       -1.04834826448597       0.191543489986765     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.40284776151078        8.64224295534293       -6.02026473258433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.64775644357013       0.772623382178934        6.82329903319474     
**************************************************
     Configuration num.    376
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083354823869957E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78306612243078      -0.114991528522115      -1.476359519843790E-002
  2.921354032299788E-012   7.85178469507478      -2.006358879831435E-002
 -1.077885028471522E-012  4.987510126474019E-012   7.88144077405487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.23594648628017        2.59054573395144        1.87783842487671     
   6.05907593854025        2.77989530780932        5.80049652091059     
   2.13738199094648        6.70811752571844        1.99340918726118     
   6.50029171251751        6.90924257297237        5.70210472133610     
   6.07457719106019        6.62254920892446        1.82286495098446     
   2.26790059635617        6.68825809404269        5.72314739968181     
   6.02961007941320        2.52242906612030        1.65829115714946     
   2.19653122664371        2.57484990157580        6.00544965860129     
  0.202602435689869       0.795130230135860        7.84721804429812     
   4.26206188875325       0.755792983090356        3.84470312178658     
   4.10878386580412       0.694612403060363        7.72380946267336     
  0.306821480705800       0.862742773739366        3.83241455020332     
  0.206700964192925        4.82232835875684        7.82056283050340     
   4.05016055914518        4.64088108203663        3.83086085757737     
   4.16863947055211        4.85498471182507        7.70341865887418     
  0.212246122379824        4.65158791128515        3.97165002341987     
  0.180225923197041       0.949791046050433        1.89766737894927     
   3.91613667568971       0.912182114334576        5.72530246919345     
   4.38566430598568       0.567757850334506        1.73060904244045     
  0.487408885138817       0.737215121848448        5.84518119295596     
   2.23194022254925       0.691656633859823        7.77033805354441     
   6.14895335867650       0.830597648380406        3.89962682159671     
   6.08526452427918       0.848688345244133        7.48810872206553     
   2.20381491935389       0.642974045964097        3.86822016025105     
   3.93135893671516        5.14145542343750        1.87269043374701     
  0.107755174635216        5.09747136489810        5.91159884582026     
  0.475466475032021        4.40484844214672        1.93676615090764     
   4.07602817966675        4.25344976713937        5.77261156842414     
   6.06222329707637        4.41399726885218       0.229453672584811     
   2.16719479134065        4.73208304363720        4.00904673560624     
   2.19249739777379        4.99155811582549        7.53726612012867     
   6.04455900794752        4.30065341838544        3.83068657382566     
   4.00377951627971        2.78537957181836       1.840922298615252E-003
  0.327104503519305        2.75159728010453        4.30007537242987     
   4.60613191475465        6.63617056827607        7.52050422426140     
  0.231620179752217        6.66164453203507        3.74980811579249     
  0.285662715441417        6.82633239619945        7.83315781389061     
   4.27808895606438        6.60479836242320        3.98182106199642     
   4.04149980028415        2.69638280086938        3.47304130642275     
  0.255529233625350        2.85956978051477        7.59084630919147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.330097631744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.223982559332647       0.672171474731753      -0.425772038703593     
  1.254024327055323E-002 -0.169167801451788       0.448447997637442     
 -0.196385989035822      -0.361131020392719      -0.315538830043578     
  -1.72660972715361      -0.839159928293114       2.974784560511498E-002
 -6.448156871004235E-002 -0.567654995193279       0.412671584354525     
 -0.185265759808756       4.917471624714694E-002  7.309381134226582E-002
  8.124402307589680E-002  0.541263871774213       0.702990228854383     
 -0.170376487124158       0.966950265741780      -0.312574647253187     
   1.42379882456845        2.61163866732718       -1.26310451145516     
  -1.92351307549746      -0.149154452103029      -0.831336485845332     
   2.30023064147237       0.584270557605226       -1.24173660072797     
 -0.708606162308950       0.175299982386003        1.02325920015389     
   1.16721667584733      -0.717187580464471       0.866015274055682     
   1.35012230429160       8.524572144115292E-002  2.824141394197700E-002
  -1.34205080976218       -2.91978349428559       0.917113166680651     
  0.419054559618710       0.165012260200473       -1.41995240383699     
  1.820575576436766E-003  0.124601855244077      -0.111505034142585     
  0.747306138222498      -5.168752075641173E-002  0.779779312251851     
 -0.266227453320606      -0.135394150545913        1.60850997087166     
 -2.540739740534019E-002 -0.352673062546820      -1.425908801251454E-002
  -1.57395241906038      -8.974754964983031E-002   1.06338604943772     
  0.354057547711509       9.341557815890389E-003  6.097660902787321E-002
  2.411964968711753E-002  0.218424408761353       0.287064429374833     
   1.00264419877447       7.329192883210855E-002  -1.01140852487480     
  0.453771132693495      -0.545949539719466      -0.791680457668117     
 -0.451762634003003      -0.334879129424562      -0.805949143023234     
 -0.263063124954990       0.273736121918930       0.196410430952088     
  0.635501323867480       0.532084499819356       0.188805018006009     
  0.264587320695070        1.15195431185629      -0.701433889946839     
 -0.449807501541479       0.214854986779624      -0.102553995478859     
  0.213963937980637      -1.179505678032782E-002  0.433739152922032     
  0.106985919221528       0.850038296640465      -0.576543390544878     
 -0.349415066193624      -0.650788936230133       0.631478648193859     
  0.254038919121666       6.677202177371108E-002 -0.175860787999412     
 -0.154773233646345        1.13712180405244      -0.427550945022338     
 -0.344991582882142       0.233558972244830      -0.653062487915745     
 -0.868159173479892       -2.40735474212962       0.724278900742136     
  0.274000705856065       0.179145558106749       0.511812201117719     
  4.854416269943620E-002 -0.232062581386291       2.237121134127690E-002
  0.173261135326361      -0.416932272450660       0.200290522899592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.99242210197601        9.65341473824105       -5.39803143167831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.51202637671905       -5.99915309041653        5.36015276391268     
**************************************************
     Configuration num.    377
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083354823869957E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78408225152879      -0.111746272610856       2.919940458591302E-003
  2.820035653309227E-012   7.85294687622477      -1.996642915065372E-002
 -1.098283589087709E-012  4.973025030269989E-012   7.87986699154729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22666198858705        2.59578805592814        1.88255190412223     
   6.07679546557473        2.79123218051539        5.81765008821687     
   2.16392765094777        6.69853550011379        1.99693796909865     
   6.48834990684297        6.90865358989551        5.70859896455108     
   6.05988014925248        6.63398895551075        1.84336412905068     
   2.25725689772149        6.70135913537303        5.74071402173102     
   6.02846968893947        2.54555182098863        1.67766147184294     
   2.17679779795886        2.59411357917702        6.01074515654108     
  0.201594350042201       0.803948243193832        7.84269420104342     
   4.26473565797992       0.760399441665017        3.85032878365628     
   4.10765760477404       0.680201862156943        7.70992372372082     
  0.293910638304560       0.858463938855189        3.82297738536865     
  0.201986900163440        4.81900983961963        7.81410809182494     
   4.06552267361805        4.64855480542415        3.83319164981632     
   4.16535947223680        4.86711697557164        7.71972593277952     
  0.202816337321533        4.64700124788611        3.96355094885724     
  0.204911835504651       0.976215186667472        1.86473027292461     
   3.91806575896279       0.859190618774700        5.76158167294967     
   4.38526506943595       0.549127535577451        1.76146465641638     
  0.495551341080314       0.733313262932781        5.84390322593416     
   2.23185275754434       0.740466799561643        7.78537533475375     
   6.16459241024050       0.840958901244560        3.92402184085292     
   6.04814145554898       0.848647412874514        7.52989217969980     
   2.20489006627919       0.650770041519699        3.89706731623881     
   3.90472002429259        5.11906634282610        1.88629922714824     
  5.321332046338203E-002   5.13410156194774        5.90251141190749     
  0.503565508296471        4.42284627465051        1.90085866938506     
   4.07550133509387        4.29029377776163        5.77091456793736     
   6.04156488552303        4.38910352580822       0.259705229570965     
   2.17056555423873        4.70390635076715        3.99146159925703     
   2.18982994649463        5.00686402616937        7.54203899456407     
   6.07960504130785        4.31839107501840        3.91790054911637     
   4.03478946185209        2.86480093011387       1.811232168596092E-002
  0.307409850673033        2.76226196933306        4.30819185661563     
   4.57885139603821        6.65607497551544        7.51553054471305     
  0.208106013429255        6.63828848560617        3.69588011936419     
  0.215979336575833        6.82617631665625        7.85502273849261     
   4.26301908338977        6.62920098512086        4.02562490286887     
   4.04392158672094        2.71568511462367        3.47831387319511     
  0.288929807803772        2.82054920168944        7.58725938062887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.389317626621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.821971287651374E-002  0.699739864686332      -0.386908744834889     
 -0.182459949186464      -0.238435600442113       0.660909874102207     
 -0.440376813273052      -0.207508641528618      -0.254384204356742     
  -1.83505960710358      -0.576131583860333       3.995581419896606E-002
  8.888040763614563E-002 -0.592743486349291       0.317203673228825     
 -0.146621299088561      -7.668993311852532E-002 -9.760898931684277E-002
  1.783465629416572E-002  0.226709839586584       0.746915402742791     
  0.216893772828084       0.850609642584370      -0.466858643388096     
   1.10704318302973        2.13178947196777       -1.55606596785581     
  -1.77785775888356      -8.415487841468648E-003 -0.590395606818005     
   2.01907302292489       0.986342493770908      -0.304428541425355     
 -0.138478018749717       0.172277721222316       0.805789524226424     
  0.973015540738523      -0.616408651602897       0.853655512188634     
   1.18822391279577       0.141264912869269       0.416530184279744     
  -1.41849314657817       -3.06251566235989       0.731559716495790     
  0.919639708334780       0.500335269472619       -1.42951487150569     
 -6.316213008588240E-002  0.147041754834204       0.767358121997831     
  0.510060152989070       0.337497098455411       0.419417618010960     
 -0.367027104577549       4.345922738468205E-002   1.00769894932227     
 -0.180323511127357      -0.430629039386811      -0.146529312949651     
  -1.68080347975675      -0.165252529617702        1.04391229652507     
 -0.227683238203611      -3.707132884548073E-002 -1.473546748089970E-002
  0.797271346935653       0.416503056494119       9.217705018828920E-002
  0.912379367373886       0.133491861359260       -1.09021529125388     
  0.718436903745406      -0.441633214799338      -0.865797141390927     
 -2.485975007158795E-002 -0.730112131595785      -0.729636339710147     
 -0.420402533797009       0.138389085192379       0.549832521385556     
  0.541089018490916       0.440734340296421       0.277460677606112     
  0.739701333068814        1.39647246460024      -0.785991420405951     
 -0.419541014507675       0.354798049272567      -1.728022037092769E-003
  8.403405548090062E-002  0.111438215845637       0.313603626136081     
 -0.588381518412182       0.878678900576592       -1.09052203116673     
 -0.586859579561671       -1.25911392414720       0.547994425216128     
  0.354629240062818      -0.229060104299821      -0.122175785662437     
 -8.757758497453669E-002  0.768709468356156      -0.316344546412550     
 -0.279668400896506       0.511874823536872      -0.558226118310926     
 -0.663078249544734       -2.36175734365673       0.662194717095160     
  0.291122077841019      -0.204678510911667       0.308635238839149     
  0.166836596670081      -0.391447890655170       4.520438553395480E-002
 -2.975749743701498E-002  0.242027042788821       0.202230688436412     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.18620004646050        9.69420739313557      -0.921968164203752     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.26609582173300       -9.03482844195855        3.83039441860594     
**************************************************
     Configuration num.    378
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.077810318043564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78398101230545      -0.105706949046165       4.178583168550292E-002
  2.819171747571357E-012   7.85866415116446      -1.735022306661291E-002
 -1.096343988772209E-012  4.972178921736332E-012   7.87710078130088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20773016020756        2.60883657999299        1.89134514168951     
   6.10628594183303        2.81211351846647        5.86010068165925     
   2.20830081876041        6.67989257695441        2.00347057195929     
   6.45010198413634        6.90564474703920        5.73077471154856     
   6.02785635899611        6.65768591418384        1.89247354770403     
   2.23671402929855        6.72584425831289        5.77783729559393     
   6.02567788821540        2.59796439414768        1.72733181222615     
   2.14140760576550        2.64087292702444        6.01310939501955     
  0.210395235777562       0.830750041348243        7.82547475876178     
   4.25131211238460       0.770403641272760        3.86292710058438     
   4.11402776503485       0.664294431039851        7.68669164709117     
  0.270113261855473       0.850378153136804        3.80838392535650     
  0.201916945136661        4.81118404081578        7.80687263098980     
   4.10139131296237        4.66650490092699        3.84788136253261     
   4.14946576263800        4.87596400497997        7.75797667494767     
  0.191744883953062        4.64075415089694        3.93678362983966     
  0.243968216114333        1.03234346305034        1.83883420582785     
   3.95294253001912       0.771716227734142        5.82799521892157     
   4.36502182575125       0.507113928144687        1.86948828653484     
  0.506933813504879       0.707398655072638        5.83582626326310     
   2.17598908676077       0.829434819863444        7.85656224659152     
   6.17575670569653       0.866972065930805        3.97871590210802     
   6.01849889022899       0.859676041754787        7.62563557814610     
   2.24743953030804       0.668660681841504        3.90056820852393     
   3.88931523854664        5.06163328874900        1.87722477366423     
   7.73869204014121        5.05553064406548        5.89905912808187     
  0.541061332366760        4.46511759412453        1.85740474404786     
   4.10288312181217        4.38661999841042        5.78790735996186     
   6.03649679578332        4.39917815485786       0.289948573398601     
   2.15952530598695        4.66306161504506        3.96315146481731     
   2.18284144824153        5.04906256824845        7.57993921613764     
   6.10236382181979        4.39151130745652        4.04412698354797     
   4.05896539577092        2.96162179003872       7.711007812020253E-002
  0.284888110485861        2.77415501935620        4.30582007547771     
   4.50939343615873        6.71637564697931        7.50841341980096     
  0.145963498668898        6.62647681334733        3.56928376357436     
  5.227122944217052E-002   6.74650972508855       6.295951277049933E-002
   4.24319771172334        6.66900361781017        4.13580914737700     
   4.05531313322830        2.74037811446218        3.49772474935830     
  0.343991741942429        2.76747624037550        7.58129908815015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.405339812289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183053113235348       0.686492861000330      -0.190165303084846     
 -0.434826502423277      -0.251458597511570       0.756462695528331     
 -0.793037564956267       7.488649975647128E-002 -0.182583127039572     
  -1.93454922771879      -0.180249478330958       9.224158539414098E-002
  0.339126288666287      -0.623885288252060       0.136332858505288     
 -2.502551415672001E-002 -0.258243406459557      -0.338244313617613     
 -8.025157684971036E-002 -0.203511718990790       0.726613924868195     
  0.783667546114925       0.560654382519465      -0.709928770415461     
  0.353896991712035      -0.323149019702217       -1.09025215240703     
  -1.26715360717939       0.164645087991272       5.133222200978895E-003
  0.403975820294370        1.61869012376528        1.81334168752640     
   1.04033232154103       3.817258024617700E-002  0.574325763539443     
  0.724655419658037      -0.558405932521875       0.496517124460934     
  0.424129902029337       0.208564720054677       0.590099815587857     
 -0.714043156681821       -1.90420400939391       0.187737757779554     
   1.39824299305061        1.17554513093378       -1.57940702985739     
 -0.348414165894274       0.125320507179394        1.18814602793466     
  1.670169118421462E-002   1.17859870116651      -0.824359988869716     
 -0.475272498901196       0.354672435066914      -0.255276226083671     
 -0.268526726839333      -0.488906101339961      -0.182223369674857     
  7.698934032621434E-002 -0.513296898746176       0.550161912902378     
 -0.862940253639906      -3.629799635639481E-002 -8.073732709955811E-002
   1.23326831877091       0.689820535420107      -3.408711033570470E-002
 -2.434186691577114E-002  0.148565565383236      -0.967834473602389     
  0.879057639100903      -0.141684670098270      -0.222384051191977     
  0.877060341047569       -1.29136270502316       0.179334414114849     
 -0.611719413456131      -0.153180609176672       0.760906082748056     
  0.269328388454153       2.319261057603127E-003  0.363505871163125     
  0.931871324230466        1.32737464961065      -0.778227240483028     
  6.567425071467466E-002  0.584787427323932       0.181866229042905     
 -0.202561225137132       0.118465166900029       1.627003663682156E-002
  -1.39081069010095       0.743294626137047       -1.68226534071452     
 -0.846895534907234       -1.95246742932883       0.238803201586259     
  0.429650675068452      -0.613971456072703      -2.538466424201145E-002
 -0.103028661157613      -0.908795598754361       3.541054620926769E-002
 -4.826472962353986E-002  0.720278986169362      -0.149872909518434     
 -0.167740751917118       3.610712436573148E-002  0.287798810086327     
  0.302116455255812      -0.786123567994355      -0.118996112460358     
  0.279568552145837      -0.462073290454359       0.138501125430592     
 -0.410780253012497        1.10003964736887       8.534317424184064E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.51768161968189        11.6308688911651        3.66018589076258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.328284794710224       -10.4630621663761       -1.12150064345842     
**************************************************
     Configuration num.    379
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.077810318043564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78378069620497      -0.101873368401629       6.042407415867756E-002
  2.819631472120376E-012   7.86250059456012      -1.692307444742885E-002
 -1.093071281702904E-012  4.969510923817870E-012   7.87574526225478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.19814591313533        2.61638724360030        1.89440821816597     
   6.12013363300724        2.82088195701386        5.88339015106887     
   2.22712231862172        6.67282423681434        2.00387713222200     
   6.42271761838313        6.90479098162519        5.74106321672411     
   6.01268625367205        6.66868311838023        1.91666525785742     
   2.22771105641734        6.74012463387159        5.79292424436683     
   6.02494043631364        2.62608037292326        1.75415040774134     
   2.12780244952954        2.66474832979296        6.01014441094374     
  0.217002635960529       0.844504277363113        7.81307721013680     
   4.23817877089168       0.777038526474711        3.86668546660794     
   4.12029904647115       0.663159816135249        7.68026932320407     
  0.260218488414557       0.848821172526578        3.80228767116983     
  0.205724512542800        4.80613689436988        7.80357619539562     
   4.12291080773222        4.67637529078582        3.85901910798308     
   4.13722740782760        4.87436435085255        7.77669063948432     
  0.191313635342667        4.64104034008661        3.91658589356704     
  0.256209228361522        1.06194718745953        1.85091926761168     
   3.97407519745832       0.751968058521662        5.83972077945732     
   4.34564394282466       0.490166255459611        1.92719198603064     
  0.503290545016213       0.685084083760399        5.82607606417172     
   2.14588930374495       0.864199341247372       3.189184517083932E-002
   6.16267344343341       0.884114867897435        4.00537522712258     
   6.03286912612841       0.876908794590272        7.67681175465528     
   2.27089983611258       0.679847496127421        3.87734823583493     
   3.90184274762389        5.02811882296637        1.86642951103913     
   7.70364327074165        5.04428287118626        5.89345923832352     
  0.546893856096044        4.48464495669137        1.85712877138134     
   4.12628926264633        4.43725072173774        5.81209927324358     
   6.05444848806661        4.44069792930677       0.287878019045300     
   2.15059184284947        4.65361727889434        3.95611412213577     
   2.17416612038694        5.07458685208112        7.60362670138724     
   6.07847362501823        4.45131929260020        4.07203800848374     
   4.05214671804576        2.96733029022980       0.117366467936021     
  0.282257640722207        2.76574679897867        4.29829661968362     
   4.47303919454525        6.73456458797602        7.50433639055666     
  0.113316568304569        6.63836598505150        3.50088196269655     
   7.74841399774184        6.59385172581135       0.179859643099231     
   4.23645989552994        6.67664270023642        4.18352714583650     
   4.06566843217210        2.74136503256622        3.51213328668283     
  0.365781998880271        2.76770958764040        7.58084156750755     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.473289906902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.309433091806255       0.711516952688987      -5.793881610905773E-002
 -0.495736023522444      -0.111363277714633       0.647977855993561     
 -0.898482731988357       0.102694696520716      -0.170435057752584     
  -1.83827005141440      -0.215250066270006       0.139470735672953     
  0.355959833911984      -0.679967852669175       8.443045656458524E-002
  8.015106014728013E-002 -0.360639830377967      -0.421474127123116     
 -0.112099660554875      -0.175405937377317       0.589089174535617     
  0.960943071570954       0.464508553067000      -0.776404032557807     
 -9.619640655627086E-002 -0.961047058331603      -0.472024367924392     
 -0.962405629224249       0.140750360145533       0.431462137316210     
 -2.146079120339724E-002   2.24733389575999        2.55301264354306     
   1.20407630911389      -0.158363791724726       0.561991725658189     
  0.608818320605162      -0.544356105247034       0.393155059310897     
 -5.047135558017522E-002  0.203063508946473       0.567487633591496     
 -0.185811525227671       -1.48812466853126      -8.743273791603627E-002
  0.998297784041500        1.27330608550626       -1.53488669248913     
 -0.535470671366502       0.125496638529800       0.683726096970640     
 -0.145329259989906        1.40202330204814       -1.09783323623734     
 -0.448917876446448       0.395258080058653      -0.905835619990082     
 -0.210828838600887      -0.450288631254384      -1.042656988725747E-002
   1.13110523734145      -0.851050510441355       0.110521780623319     
 -0.748029551017402      -8.973254786181856E-002 -0.123635334066305     
  0.716936292060351       0.585007837745914      -9.857229427366117E-002
 -0.536294091423137       0.101187085599093      -0.780946467868064     
  0.770084827498577       3.035977966746668E-002  0.316525671962506     
   1.12626803249379       -1.26442924325132       0.650083000548529     
 -0.613798328886745      -0.263131578786254       0.519813777403922     
  7.987992683510536E-002 -0.221643731326231       0.233084398019844     
  0.452334899651051       0.841629638864973      -0.584363551061528     
  0.267723280450950       0.645054126218133       0.290960047610576     
 -0.165103428225671       8.036823745919580E-002 -9.532655721645426E-002
 -0.845498322340499       0.516413277895883       -1.70759751245751     
 -0.764219286738218       -1.90706940391373       4.016339914943615E-002
  0.365153963391505      -0.340060190768323      -4.434991913307407E-002
 -8.275359916046851E-002  -1.51693257830481       0.166197717109847     
  0.152831751974744       0.614426372221878       0.177956031697686     
  0.215899259299985        1.05411939398070      -7.761138455330850E-003
  0.248629850106318      -0.775135682028877      -0.264440197882797     
  0.238113747100780      -0.367456346077751       0.102432182573441     
 -0.524369143578860        1.20373816398871      -1.642920333876574E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.80056683247685        13.8184475584714        2.69136872984755     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.796044113595306       -7.54665843576482       -5.07962492780648     
**************************************************
     Configuration num.    380
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.077810318043564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78371123055966      -9.714182555021146E-002  7.884030722878205E-002
  2.715933829327878E-012   7.86781261798034      -1.943643093082096E-002
 -1.036668525141635E-012  4.993422987742623E-012   7.87543336627186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.18998395657735        2.62652251077225        1.89640858247603     
   6.13295253499259        2.83002304001319        5.90823357071927     
   2.24350778041401        6.66725534195973        2.00063000074667     
   6.38957683141864        6.90657219121150        5.75021896778674     
   5.99969534887874        6.68015454821521        1.93864160633214     
   2.21909784471123        6.75506871333873        5.80468722281329     
   6.02197460214254        2.65529000760238        1.78203114100353     
   2.11526042071598        2.68903738969662        6.00493756060611     
  0.221919254774116       0.856748471126246        7.80238479875057     
   4.22164729546498       0.783812071482372        3.87128925725787     
   4.12680875506626       0.668078020480911        7.68114346860042     
  0.253103865287692       0.848199538713575        3.79660082999831     
  0.210717944752508        4.80057960594483        7.80103807831784     
   4.14487233806488        4.68698274091893        3.86963541536790     
   4.12392563613272        4.87224251966381        7.79352484043496     
  0.193070628117486        4.64536515575916        3.89191038544362     
  0.261361290568622        1.09302984807836        1.87403004520856     
   3.99609163283913       0.753670599348691        5.83350244567536     
   4.31926259761875       0.478291940691875        1.97521090518627     
  0.493815152895808       0.660332289519669        5.81558944068622     
   2.13132227353973       0.885666217166340       8.810870922799910E-002
   6.13670030513653       0.902301945351639        4.03460369834778     
   6.05697543579155       0.904588983364583        7.72970538981600     
   2.28308628551247       0.694075577265256        3.84389735685783     
   3.92774398483017        4.99688724654377        1.85626445266994     
   7.68524585590872        5.01554267886742        5.89456988117562     
  0.548395452292237        4.49880924041480        1.85878676229716     
   4.15395058773195        4.48935568023717        5.84221517440352     
   6.07867277885852        4.49436739030023       0.272576337381728     
   2.14416069588295        4.65545534147272        3.95385801386913     
   2.16382320374071        5.10193398790413        7.62521260438067     
   6.04132803781987        4.51867485368394        4.07958566801634     
   4.03425024943946        2.94433836422988       0.158683266647646     
  0.284981500991755        2.75093433331096        4.28739296821833     
   4.43688748240171        6.73598140915728        7.50195802760383     
  8.009341802610956E-002   6.65895558875100        3.43177137789330     
   7.66486005760260        6.56302515997426       0.250478784054181     
   4.23298978038731        6.67355679179655        4.22300056048079     
   4.08040345275613        2.73940969774220        3.52932167981790     
  0.384816588372521        2.78791560462717        7.58076384890012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.541740300538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440375251059044       0.728514023709185       8.475487900219804E-002
 -0.530934670159191       1.264380845579377E-002  0.476502214484161     
 -0.951454722571375       0.102527504565091      -0.149012004848631     
  -1.63461227487733      -0.417588253226093       0.209908067282590     
  0.214462884300324      -0.688384997544631       8.635053983908020E-002
  0.215876809161090      -0.431458596182705      -0.477646934213518     
 -0.149612989303208      -7.941622801507539E-002  0.431982537164910     
   1.11080312929875       0.375515245001381      -0.811109080242853     
 -0.289402503025766       -1.15404979373971       8.403553015982000E-002
 -0.831424299583437       6.566948787549087E-002  0.793972227715415     
 -0.108968052016739        2.57406152371880        2.71570690514357     
   1.05628891574010      -0.359530884764897       0.589033173766993     
  0.452654070123582      -0.319432051501397       0.353663794668606     
 -0.737472214895081       0.214393197827630       0.556068673930240     
  0.296062670511236       -1.53769980972581      -0.337638777295917     
  0.421465728300478        1.23621720018715       -1.34065137359178     
 -0.690615716042637       0.113163154515240       2.592416984916773E-002
 -0.230392216046224        1.42302065401761      -0.851659156504843     
 -0.352127607435800       0.368406167810451       -1.41891595995526     
 -0.139828922840643      -0.367365077109612       0.176143461189292     
   1.62510337175069       -1.12699442479297      -0.310945387857079     
 -0.191201050910432      -0.118858093756836      -0.144967760044652     
  6.775060662382133E-002  0.375541432185443      -0.164772737583564     
  -1.00990760283527      -1.663678525332306E-003 -0.581214325522137     
  0.600216249613837       0.187174250531694       0.871485553952484     
   1.17693297447059      -0.920856999099906       0.919564566795906     
 -0.606205370146980      -0.355771193163427       0.253703840630432     
 -7.614311049431899E-002 -0.463907041796078       3.493852576446363E-002
 -0.241680101593271       0.235663187958312      -0.341168101570872     
  0.343467647105969       0.658465124531996       0.354620072766461     
 -4.456324718060741E-002  6.113727879453599E-002 -0.150742914119716     
  0.252728851365148       0.223490169071765       -1.66376744179218     
 -0.553079734301187       -1.58119842472681      -0.196977595555668     
  0.290184546073252       2.002064525414908E-002  2.750123115463870E-002
 -5.486035024856407E-002  -1.34115973127983       0.235270510297184     
  0.423450936780633       0.517422833056705       0.559894708228417     
  0.672324401948112        1.63730674100351      -0.486611286720849     
  0.146343173961619      -0.503363250394599      -0.366732257025656     
  0.165585926987019      -0.296136320953866       1.139707228912165E-002
 -0.548292105237244       0.934935837381740      -5.932143616196967E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.66086753969269        11.8514428503209        3.27384073987248     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.409191303196931       -4.13019896997821       -9.72793573067897     
**************************************************
     Configuration num.    381
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.077810318043564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85922991768327       1.750891192682767E-003  0.278565173194040     
  2.685976701164861E-012   7.89645337038302      -3.962430772950533E-002
 -9.409844778728104E-013  5.014652469440520E-012   7.84643721282505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.18976913778148        2.76343575310904        2.01488250700949     
   6.29065894231750        2.93573473525208        6.13486489324580     
   2.35650632124605        6.58411265883483        1.93440012914403     
   5.84848395656836        6.79590804078830        5.93026854477532     
   5.96725114176393        6.80200128742021        2.16708731932333     
   2.19636869986732        6.82021304595535        5.83060280729361     
   6.04282394693053        3.02678777369854        2.14016200062631     
   2.21657952167579        3.04019288279510        5.74970788198837     
  0.263596090136501       0.871620428555759        7.80464473607922     
   4.04869205863614       0.917005723618294        3.96850100740075     
   4.15335766323418       0.961841278291447        7.95190265166386     
  0.218028683253777       0.857369947894850        3.79812707380030     
  0.221465665503528        4.88511389519031        7.74597393728313     
   4.21539775141769        4.79945582145654        4.04993964221321     
   4.12398056235867        4.67458897196289        7.88342595202448     
  0.353699639129450        4.86002475537251        3.66990039002748     
   7.83451315916494        1.29927823619581        2.14221672946763     
   3.91070155673983        1.43975532716552        5.92094708641141     
   4.25018901210437       0.550420751490178        2.07906007614898     
  0.297837632765550       0.542650681210728        5.71696387007252     
   2.11855823919924       0.342500787148569        7.87232960985055     
   6.03765295598682       0.890008885785548        4.20437812411301     
   6.07754061877569        1.27993442805381        7.77694687478037     
   2.18649886536490       0.780597350461640        3.52187931358626     
   4.14918161545955        5.04350552601646        1.93152643615417     
  0.310315075605765        5.07006100732384        5.68498844278283     
  0.258059998935912        4.44760442844876        1.81637681763790     
   4.35174924991577        4.43687147196464        5.93659205383271     
   6.17151166937428        4.60412830461127        7.97521129701018     
   2.24292832756961        5.01165220244408        4.05045660538482     
   2.19997551058616        4.97536304959545        7.82394173942033     
   6.09618914789316        4.87799411623218        3.66336178595313     
   3.85795149719309        2.88594774440190       0.253442990646475     
  0.383049444668333        2.84097815345634        3.98093239284020     
   4.24430423428909        6.81377087792069        7.58623988310439     
  0.336773842695595        6.73268644527664        3.49502532083893     
  0.120555476342852        6.66015354211441        7.81285508725804     
   4.13679066070660        6.83583413426120        4.11018471692777     
   4.10843648775597        2.88637715091370        3.68129099577890     
  0.523221115070513        2.83441405000488        7.52437422409302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.726057367683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.690661058439064       9.242765534024319E-002 -0.296809544198371     
  0.335745611914771      -0.448958337816427       -1.05306982796946     
 -0.299920095847560        1.08737545497630      -0.260427312775458     
   1.69252914849026       0.331069170652416      -0.210908739339645     
  0.708840960220735       0.204735067091566      -0.504722663303606     
 -0.343303221041504       7.499125307179762E-002  0.181965986710758     
  0.249757777961957      -0.923172495916208      -0.517027152992765     
 -0.621087485365696       2.569342408286291E-002  0.337135968957322     
 -0.949705390817199      -0.378377716359234      -0.980639902998502     
   1.53925104273766       0.637107014987870        1.17437898632874     
  -1.23140030759026      -0.943964864803138       -1.12642645220721     
 -0.459525154919941      -0.365622219702654      -0.373087740220336     
  0.963003884799282       -3.25970825062445      -0.589688033757672     
  -1.04828530252706       0.348746912827064       -1.70043856198894     
  0.942861369040097        3.19157397839167      -0.837207703487451     
  -1.43308396416756      -0.746044004304987        2.04921616310910     
  0.485452842891199      -0.739188826841390      -0.419064576816723     
  0.410457346434209       -1.38497093452697       0.287181357001245     
  0.123074675496532       0.426353906331825       -1.60874941946520     
  0.193036630460056       0.302609329821379       0.833084768647106     
  0.944422310052894        1.31521113698362       0.911370272888823     
  0.536116269012122      -2.615303324613267E-002  0.191885822754299     
  0.312164665190467      -0.675071800492617       0.751672952878599     
 -0.971993000853892       0.145347997367054       0.398489421790859     
 -1.934415130322005E-002 -0.204323111897014        1.09010165756330     
 -0.818902407814959      -0.227228380233009       0.718086749581792     
  0.355612102597488       0.323279517805269      -0.939405457851476     
 -5.148479138162675E-002  0.613987452811185       0.186605398765693     
 -0.867794712664628      -9.782778023537485E-003  2.453492866212336E-002
  0.552391318204408      -0.703567297620172      -0.444135447519546     
 -3.246089566054747E-002  8.740893118423887E-002 -0.350102595496298     
   1.46590970755436       6.513999640378419E-003   1.12653192592935     
 -5.532435571170198E-002  -2.23198977923474       0.639831223348038     
 -0.195250492388381      -6.056983052483721E-002  0.429975726963868     
  0.178483273488853      -8.302600416738433E-002  0.416110717052053     
 -0.702619498931695        1.76207657537622      -0.525174964502706     
 -0.955857862116819        3.55087786098310       0.855768564054991     
  0.172519732297203      -0.260237233789952       0.594403971671837     
 -0.359918116341906      -0.534421546400142      -0.316563259188197     
 -5.201019346151897E-002 -0.319240000283775      -0.148472054658805     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.274552207306028       -12.0750252012678       -9.87194011109130     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.45826156090795        2.26702585829793       -27.3659901687090     
**************************************************
     Configuration num.    382
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.077810318043564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89756881994922       0.137020423822595       0.186185644805532     
  2.679060860199277E-012   7.81231296205577      -0.124096829068412     
 -8.740651092713346E-013  5.226774047013185E-012   7.81320350345721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.92363721382120        2.80971138193013        1.91961551669796     
   6.41316577421268        2.85994284744400        5.82069598122687     
   2.20866922910062        6.79017154811292        1.61686534778460     
   5.90512874949983        6.67962775113393        5.84147136453300     
   6.17009817197272        6.91860302130940        1.93031246444947     
   2.13284177535257        6.90970276963047        5.70511416138159     
   6.15581123295412        3.07091284073703        2.09087475708079     
   2.26812938804095        3.09005814715879        5.54602548312117     
  0.128094294216588       0.924132021401021        7.64117573588360     
   4.22724737814113        1.01123155426892        3.97743927092461     
   4.12914532239894       0.967773678114962        7.85133823336496     
  0.204624331376106       0.898616422245990        3.80809074017281     
  0.310345210638750        4.75962306721938        7.58798551080794     
   4.16112681613809        4.92518036686156        3.75536510684864     
   4.24113181019929        4.83961935019208        7.78383307623764     
  0.146220589121248        4.96110034852678        3.81664820524419     
   7.85772764503779        1.42667886453790        1.94496432858367     
   3.93683215488930       0.983666131546545        5.91812108565129     
   4.38734607391574       0.844675435471558        2.06249740407847     
  0.324765357654536       0.644815485785382        5.69287903421116     
   2.12555040118862       0.887950550673773       0.242012713362073     
   6.09383411722158        1.15773815108328        4.20157830068639     
   6.02626563283129        1.08028303836758        7.68717644084130     
   2.13638761917357        1.01092449055514        3.81972699128751     
   4.52450371012089        5.12889444621341        1.93719379518715     
  9.656922652603903E-002   5.30254843869480        5.74053155265841     
  0.359842919675738        4.61793884525435        1.81198640017530     
   4.20828786724764        4.63843002199118        5.81887556352268     
   6.28418302040793        4.57212654325599        7.88371176295659     
   2.18694525024951        5.00633719039822        3.68372776657083     
   2.31496998722451        5.21139423023698        7.34512752261436     
   6.03640448552784        4.86128094460493        4.12654650496968     
   4.07953464198641        2.87154970936994       0.282018807276246     
  0.257854114693127        2.88163867631149        4.02303144906029     
   4.27181909249733        6.90352385928367       5.966058890577056E-002
  0.152641163940820        6.89512713408845        3.43847623556309     
  7.523845837089503E-002   6.72162853590519       2.761472758122359E-003
   4.15655333329329        6.83378474470301        4.10279231875008     
   4.19721367619306        2.94523479330826        3.73742978321373     
  0.375092243651573        2.84963314183149        7.22849798762297     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.188459398112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.998367181940041      -0.155324834758892      -6.480688226767483E-003
  -1.48767273687263       0.974407577380145       0.888783284443946     
 -0.233014053571217      -0.291180969638005       0.681065691075125     
  0.365194746913195       0.682370252535011       0.565658579784089     
  0.250659114448508       0.196444426300098      -0.392929048622152     
  0.354413707170060      -1.873285724946465E-002 -0.436677287414337     
 -0.484886473974654      -6.351715038492006E-004 -0.314333238225317     
  0.199221054471551      -0.413200877872623       0.457023160289357     
  0.531922543665846      -0.515272840326034       0.227499047899238     
  -1.87009976729669      -0.239361443257585      -0.471874820286498     
 -0.171460509652180        1.37744011624955       0.470581393475402     
 -0.497583775528774        1.52709425508698      -0.398719159422688     
 -0.568273098579532        1.32692781682214       0.729487496319441     
 -0.494958163789689      -0.516849974861770        2.20200962594635     
  6.037430990577228E-002 -0.136816922645667      -8.987293067725194E-002
  0.899178696204930      -0.856003374181725       -1.23824910411902     
  0.230571813158474      -0.539358647709400       0.746550132051420     
 -0.294489324330189       0.441488225618954       0.217345661654498     
 -0.142024124865340      -0.155829511310281      -0.283991939983500     
 -0.451127451135655       8.937280880941181E-002  0.930532522691497     
 -0.152864738796256      -0.203146522543248      -0.365067509130959     
   1.10661120683941      -0.699332426364254      -0.255707380557362     
   1.42004757917220      -3.145195877153836E-002 -0.403760782625395     
   1.13130482171310      -2.211357850436301E-002 -0.624101536279530     
 -0.812598509756773      -0.109632421501157      -0.912450600839852     
  0.474619771075978      -0.561065727531060      -0.699552358853398     
 -0.411434955732868       6.004572563640155E-002 -0.582365436139523     
  0.103666927398630       0.143140433224009      -8.187746234987051E-002
 -0.857465393768595       0.225442051750664      -7.872408075690319E-002
 -0.335821615515392      -0.198203455957477       0.239755949922063     
 -0.837982497366496       -1.09305991097919        1.41613225911858     
   1.99243290969528       6.326862065417264E-002 -0.548788584077313     
 -0.513199874232762        1.27287797394568      -0.198671692926659     
  0.246302274967711        1.17910952273220      -0.249406109334033     
  0.242367678958579       -1.92532061969347      -0.795389053283776     
 -0.162713709662845       -2.16604609329392      -0.623349546593523     
 -3.211580391275293E-002  0.821191647874118       0.641183177823527     
  8.236603167697648E-002  0.431167553097085      -0.404215953148638     
 -0.592661078144487       0.227927015316107      -0.245497050495516     
  0.716240540311054      -0.186172235394822       0.285217197717761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.39095666439301        6.99153512203512        11.1519392749118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8089614255089        13.0081049976501       -17.7851151260261     
**************************************************
     Configuration num.    383
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.069096375348346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88930494936619       9.102713588452563E-002 -0.287536109912657     
  2.411319484662923E-012   7.85602212638646       1.093215395441671E-002
 -1.117024890522985E-012  5.541875813345664E-012   7.81382824084190     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.09468281329267        3.07249862561376        1.77090941285117     
   5.81778455760819        3.26111016070111        5.69827104132717     
   2.16554819208625        6.91806894511043        1.96228098810864     
   6.35932874907564        7.09212217552353        5.26320682066788     
   6.06650847898071        6.89936182052340        1.77472819569372     
   2.42127183115448        6.83707742472704        5.71717523399949     
   5.91224660377247        3.05012876639471        1.67144549744243     
   1.93602563777949        2.77324818473173        5.88657500834477     
  0.117937575328005        1.01565407687664       7.613230982073014E-003
   4.08864926179971        1.03793926803787        3.71077486303344     
   4.13379867620242        1.04940858051207        7.57594281376768     
  0.237852470566042        1.02040388813291        3.84469819931625     
  0.117402336939291        5.02288772481393        7.80388640728847     
   4.12113844533757        4.98696718348289        3.66861166213246     
   4.10342133798761        5.09913898390519        7.61245602047198     
  0.109250210446129        4.78767561749488        3.88356615555143     
  0.243190213808235        1.38419947696063        1.92271529372180     
   3.97962597314638        1.32719221497282        5.68635293541747     
   4.13656924804963       0.792431385817746        1.75429231343571     
  0.319014165345713       0.471985347172935        5.84601256888182     
   2.13945326477677        1.10860637057772        7.70272681525285     
   6.11350617354636        1.37449238768581        3.51574938310290     
   6.07444644465543        1.17303465158747        7.24197483821691     
   2.21329260717153       0.720695090850147        3.83019989914853     
   4.35601201637995        4.91110240775191        1.64195621010209     
  0.457497830621307        4.97953808422260        5.75105333806969     
   7.64297244817463        4.71320442570570        1.70540234035961     
   3.74235212322992        4.84312926111218        5.54285399709158     
   5.88129086197842        4.68751391022295        7.37233022244923     
   2.15604219418692        5.02916911943374        3.27116201326612     
   2.08284644006410        5.19647023783459       6.801091093062979E-002
   6.05885930324914        4.92371979133715        3.98895633273521     
   3.87690078224518        3.00532894450932      -0.136558596244702     
  0.454000058483798        2.89321571012794        4.10690795502328     
   4.37719301324977        6.94349272142909        7.13812225588925     
  0.108571247327685        6.83561840226072        3.66909729991122     
   7.84146978842111        6.98315954574819       0.223146399694807     
   4.31588048612542        6.92619131264338        3.99352147968284     
   4.09476211766931        3.02671828992302        3.38121651276509     
  0.216258451102373        3.04298805838909        7.55034785648360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.726924635284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171056696223646      -8.635411717109569E-002 -0.256650978835309     
  0.119749166620515       -2.07273725650631       -1.10734889627009     
 -0.520387421041405       0.734449249958869      -0.783176210602375     
 -0.781786280428013      -0.459044667730984        1.35672067653376     
 -0.258356494729663       0.170251657041582       5.808303153982469E-002
  -1.37121855367703       0.471345685014297      -0.318168605049752     
  0.208860000654437      -0.792122630603371      -0.331441106175225     
   1.13969829153437       0.756511846512052       0.280151255477823     
  0.256266916878418      -0.459551107970461      -0.475133133522141     
   1.28054782127496       0.925152766021017       0.118321243911123     
 -0.142396829758421      -0.386258118214492       8.600417273900370E-002
 -0.283804506614824       -1.06171189125989       6.156614539935178E-003
 -6.582806756014856E-002  -1.14208372455234      -0.328813936892617     
 -0.733877137954708      -0.782443094060337      -0.746996882575046     
  -2.16947535311731       -1.46079925577443       -1.42122591279433     
   1.39987688306839        1.07239988816913      -0.310107129615917     
 -0.377314250096501      -0.102991816745387      -6.838262464928914E-002
  0.318522882653806       3.919671313475508E-002  -1.33462571181152     
  0.180224216063186      -0.292065856781925      -0.359374535800026     
  0.351516115260225        1.32975355599495       1.565699179387963E-002
 -0.271368096862148       -1.06432985280091       0.546068268423702     
  0.480154988150615      -0.784101698108417       0.706992959714474     
  0.365456534132978       0.245593321140146       0.875003194090720     
  -1.09627795343203       7.948496859301570E-002 -0.138049188240549     
  1.819583501245571E-002   1.56867183626369        1.53012585518481     
 -7.145523825793668E-002  0.929575563657108        1.30997462243412     
  0.144115541164399       0.420856748213247      -0.960998984205877     
  0.115031736877171      -0.816139647743092        1.23420403190231     
   2.88626152568136        1.32266977523783       0.734681626519572     
 -0.498191356568301      -0.376085756561292       0.881794735566687     
  0.240313962197924       0.302552029308040       0.137563469183202     
  0.642770747204593       6.897529066066839E-002 -0.279058219701488     
  9.820013004206746E-002  0.632513983800085       0.522345781595039     
 -0.520686797455499       0.506372774373116      -0.416490039173217     
  0.110203893342433       0.516922495339927        1.08463028446639     
 -0.438462637656351      -7.731684357898054E-002 -0.459885072279593     
  0.368638455078869       0.656970565116769      -0.875645491061380     
 -0.355608530373686       0.334268088377747      -0.839077335650096     
 -0.633185816665490      -0.326014027689317       0.382899258182221     
 -0.314226285114920      -0.533094442295316      -6.063401587665982E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.08859604584615       -1.65781117482921        6.44044572183345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.05244526862073        3.16986107081751        25.7773693472858     
**************************************************
     Configuration num.    384
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.069096375348346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88513789660109       8.342187861497675E-002 -0.285066739106405     
  2.407699602153234E-012   7.85503867758270       1.777367916000783E-002
 -1.106179845578225E-012  5.537634753199306E-012   7.81577851136033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.08088941229315        3.07282922129795        1.78567447574790     
   5.82143163493400        3.24998403157459        5.71759536767497     
   2.15760372595197        6.91251292333718        1.95873022251246     
   6.33391903088966        7.08565169891098        5.25729419815089     
   6.05434167061581        6.89110597133244        1.78270562593676     
   2.40743694133535        6.83503613244964        5.73906565830819     
   5.93544654194437        3.04076652857893        1.66042511814194     
   1.92084554612639        2.76757768294390        5.88870979277501     
  0.122644903995134        1.01647246201023       2.482511686089803E-002
   4.08475068494747        1.04572056895779        3.72476334479046     
   4.12492462408674        1.05743213694969        7.59561461891883     
  0.251748897461304        1.01598298084189        3.84027369308419     
  0.132700726245441        5.03522030221329       2.245779464643921E-002
   4.11609261743771        4.98575667120789        3.67213631375143     
   4.11506479449322        5.09288402261951        7.59728836351638     
  0.103309624735464        4.80749867749852        3.87735020422520     
  0.223227448031147        1.40775056475489        1.92278066745826     
   3.94597180044256        1.33630055013593        5.67988931502463     
   4.16251995713494       0.793131077581805        1.74407270076967     
  0.350616858537628       0.500085505770737        5.87569895280888     
   2.09323318550915        1.08263826329832        7.70011719642378     
   6.12784256687226        1.36304082941604        3.52740106724162     
   6.05070463939069        1.15881195826293        7.23569350659218     
   2.18317936846268       0.700822453357903        3.81528199528155     
   4.31935019577510        4.88993070897473        1.69157457982505     
  0.464248177144220        4.99536366765273        5.78272751132246     
   7.61853409702214        4.72308637993927        1.73278687004613     
   3.72790189484544        4.82052278801848        5.56675726599545     
   5.90337364267740        4.65910500466008        7.39137065988892     
   2.11489337379684        5.02126531587142        3.33562803097466     
   2.13395791334522        5.18821955529828       6.558301257844790E-002
   6.01001163582797        4.89449861936339        3.95736431747063     
   3.90712933695026        3.00993913921436      -0.110661287104042     
  0.432022693240858        2.95207203345692        4.07293102377117     
   4.39901643710279        6.92892642844977        7.13513742618710     
  0.114840585474336        6.85576830231499        3.68687152863385     
   7.83684665005289        6.98606720001612       0.227051541336272     
   4.27261603783524        6.93807152265775        3.97735509648617     
   4.07789685963728        2.98943109437481        3.43067555453336     
  0.186189903932473        2.98296040318798        7.56425133396966     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.953474704365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.322245690848663       1.618410169589666E-002 -0.216624825914163     
  0.155816819942618       -2.14078303629666       -1.31161654598802     
 -0.345224101658121       0.536405265340351      -0.587941735831132     
 -0.445141238582904      -0.210417566187187        1.42476821368854     
 -0.296866899768513       0.193199965293822       1.198308371539963E-003
  -1.31897483989913       0.428308540866650      -0.361713798994378     
 -8.327290554736140E-002 -0.786931832803413      -0.128803397828971     
  0.953290566470736       0.841523106812376       0.163726171573223     
 -0.162058385931306      -0.622007954493505      -0.801822871519323     
  0.909302491431227       0.607919835730955      -0.155440864474518     
 -0.182663067462384      -0.546056402664223      -0.481191894203861     
 -0.673976643567584      -0.242679562950749       0.267478608065194     
 -0.129218915898110       -1.51643780428768      -0.732352719211858     
  -1.43943779045234      -0.968106998794573      -0.113949276054596     
  -1.93729816522404       -1.61623326110820      -0.457509343616746     
   1.35730272249781        1.27984378372815       0.564471169264399     
 -0.340263734179606      -0.209137870912729       0.171182884750863     
  0.332657372227233      -4.842900896674864E-002 -0.866542420524426     
  5.288303044079628E-002 -0.345923388773358      -8.153630446615548E-002
 -0.111106093559002       0.991946257548921      -0.364656962505742     
  0.468236745057198      -0.904532142684320       0.747035696033630     
  0.193656409931709      -0.792702279112521       0.736079798366781     
  0.535081291943503       0.236241694612607       0.877198807142110     
 -0.314998792080566       0.272618425038053      -0.163666432662713     
  0.141944928547300        1.55770963362812       0.296012829719432     
 -0.311631017710568       0.820712355519153       0.951550478121087     
  0.190638848075327       0.520436754353057       -1.37043945433268     
  0.329801690839101      -0.660593560645608        1.02994114289923     
   2.61718242634727        1.59347699294448       0.934179021204692     
 -0.314661184580247      -0.154155658717698       0.442221957149270     
 -0.284236958945592       0.341898608535739       0.231956323730189     
   1.47040056636159       0.268259746746805      -4.279453144876298E-002
 -0.134487861438542       0.328488175108368       0.454686470794298     
 -0.287098598984259      -0.731495887675683      -0.208042718623430     
  4.904763420748729E-002  0.722498636787241        1.08204335206517     
 -0.565075230975832      -0.141567208776201      -0.530923769867891     
  0.441422255214790       0.579450020536969      -0.722284165926483     
 -9.272138790702024E-002 -0.137381887871446      -0.698560086892458     
 -0.586413441541265       0.365378646741458       0.116791697780112     
 -0.164469073342676       0.277408987218068      -9.424373898852903E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1100163264265       -3.81457032821931       0.966466948347940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.66792046272677        2.11320705124424        24.9910011794827     
**************************************************
     Configuration num.    385
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.069096375348346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86330309954574       5.523762665986185E-002 -0.263167460039630     
  2.400865275475755E-012   7.84259905030283       4.401520499986564E-002
 -1.099623547482592E-012  5.546735742897666E-012   7.83276562329003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02716155666663        3.06903712052928        1.83838107526782     
   5.83824346416327        3.15405739671864        5.78040339388627     
   2.11586637899410        6.88202693693921        1.94159375917819     
   6.22828180868510        7.04673822270581        5.28600850703808     
   5.99176482194655        6.86098655516094        1.82649283411092     
   2.33304428421771        6.83749774465107        5.83585239210749     
   6.00500386533435        2.99358542065664        1.62525613884322     
   1.88917639726537        2.76297538609314        5.91044580533910     
  0.126816906583067       0.989896750363859       6.328834059901663E-002
   4.08535540732335        1.08593132408354        3.78594932991881     
   4.08652017558786        1.07721081214161        7.66528243718627     
  0.278085095671317       0.995295911869953        3.83844676970626     
  0.190240371018032        5.04965599928978       0.127116005519151     
   4.05172358032312        4.95856525533772        3.70350958304869     
   4.13092023547369        5.02536233763840        7.55427500133756     
  0.104363094355911        4.91419802540889        3.87088933383713     
  0.129316250120887        1.47393364083297        1.95234718552018     
   3.86810975790064        1.33087752688421        5.65644631871014     
   4.22576439645871       0.753312806699179        1.72939639645996     
  0.400875818365639       0.723185046489842        5.91714391601792     
   2.06931010135262       0.922835137756171      -1.605721482822879E-002
   6.13300445411090        1.20816118918055        3.67149365443330     
   6.01851055622451        1.14533702197965        7.32820297921143     
   2.13925361588665       0.683143967912562        3.74171289308030     
   4.20469120899292        4.98222650867692        1.82379116506406     
  0.410945492595481        5.13354995115241        5.97653940749944     
   7.59535153401062        4.80716030291218        1.70286436681929     
   3.72141608035545        4.66347505392305        5.74990822999436     
   6.21855491263517        4.74322693479986        7.59027187702665     
   1.99436401732510        4.99320115600840        3.62969287414924     
   2.23092805458548        5.17289943927879       0.127063426589216     
   6.01603062777446        4.82308193053426        3.85113322042232     
   4.00902897685785        3.03258574642655       6.160133005452281E-002
  0.322366857821867        2.98609144688286        3.94656724349857     
   4.46456870943467        6.95206486954626        7.26513764946959     
  7.268107139454560E-002   6.90464024796477        3.67243075812638     
  1.062978531640248E-002   6.98039111540797       0.434516112255963     
   4.11818196003594        6.92413943028404        3.85155568173057     
   3.93377756232669        2.95085362102456        3.62440653509729     
  9.016824219838111E-002   2.87391300508886        7.60765319727647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.129503508102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.486055072009304       6.795988287241207E-002  4.951044572668275E-002
  0.498399329292740      -0.736120911102081      -0.634207866412492     
  0.418654784489712       0.314185623204516       3.796843510707275E-002
  9.465375977857389E-002  8.429604971002133E-003   1.51545441719265     
 -0.302483712496920       8.323177986918320E-002 -0.551582137659711     
 -0.687859709544040       0.211262128937348      -0.353390994458158     
 -0.381837747245857      -0.211785706220327       0.585884633017099     
  0.249903892090732       0.983650811186575      -0.210149939906747     
 -0.362075835177967       5.314374393634957E-002  -1.24581091926323     
  0.319172745308574      -0.979575516632578       -1.51710899252146     
  0.194419210389484      -0.873937421108485       -1.20238705802565     
  -1.82164946325078        1.33419786380962       0.832794814434938     
  0.490471019698133      -0.163608790118463       -2.22400235515815     
 -0.854563520333638      -0.953093723592850        1.70856680084380     
  0.564579087303983      -0.285736582752464        2.59337628041637     
  0.625576495150898      -0.117647206071410        1.13660647787049     
  2.187203828115161E-002 -0.604652244813599      -9.449488536758106E-002
  0.316831356456280      -0.153759711667531        1.22195817230870     
 -7.423479085832159E-002  9.111704398012485E-002  0.571249285016808     
 -0.381285365280410      -0.382953361380814       -1.06191570141716     
  0.917782420717569       1.007174615413386E-002  0.571372467263785     
 -0.602686381857251      -0.212092809884678       0.435623104108674     
  0.296864605766274       0.234640385799698       0.479426160064507     
  0.758157085159454       0.461026970976328      -9.204215506703001E-002
  0.427743603696531       0.745029010082182       -1.41640902003774     
 -0.316369059084186       0.122257238659227      -0.916591501737047     
  0.754912166124390       8.377110700260711E-002   1.22934843870510     
  0.497123877533697       0.169785964147797       -1.32150901412027     
  -2.94391262099450       0.410564673823639      -0.840254685094913     
   1.59825881873396       0.326907474915960      -0.573060694225899     
 -0.606703274182832       2.831292953077488E-002  0.110122386997829     
 -0.448026664792851       0.397232339197125       0.557961838330536     
 -0.362688732473688      -0.164686090686852       3.866317345066612E-002
  0.261869231773571      -0.500501208287049       0.720522495904577     
 -0.483674401768334      -0.297592424126336       0.276209967973990     
 -0.413103444475677      -0.507487209038425      -0.274781710419862     
  0.203063431637319       -1.51299181180008       0.206302261781174     
  0.528205458618161      -0.439454433633991       0.326493397367060     
 -0.200804224986879        1.24722948553658      -0.590966364242771     
  0.721293359961726        1.70720646471596      -8.234819323981633E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.43820306405334      -0.601720852305860        12.5770714934757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.38111132731374       -5.46898177417545        22.1069058459887     
**************************************************
     Configuration num.    386
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.069096375348346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85899182052013       4.798831848026402E-002 -0.254397016383356     
  2.402850421040614E-012   7.84115031157358       4.794171232410047E-002
 -1.102494131439225E-012  5.541458967704668E-012   7.83798246925738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.01799028441844        3.07078436013723        1.84948874092422     
   5.84615686943582        3.12412938552491        5.79308564212424     
   2.10823977506417        6.87627402175090        1.93768517031995     
   6.20181237821125        7.03601452316207        5.30408521586825     
   5.97528525185790        6.85465772560964        1.83223653632412     
   2.31028861142857        6.84159489001617        5.85818683367788     
   6.01987027783624        2.98111922151491        1.62131138847433     
   1.88543222017371        2.76837243883048        5.91749106508837     
  0.123006991978609       0.979018275297298       6.489038680119720E-002
   4.08893147490070        1.09113576425618        3.79531381769969     
   4.07858887805976        1.07872819433680        7.68000682449274     
  0.273335215358982       0.994065893582407        3.84425702838969     
  0.204094572114887        5.05081049402725       0.141409313371940     
   4.03056102382597        4.94527436018948        3.71979701552920     
   4.13735011084636        5.00764506108497        7.55519843915480     
  0.108971263392626        4.94230071060400        3.87449453857292     
  0.112335854489340        1.47344317028014        1.96181342630860     
   3.86626409989187        1.31934763173378        5.68897481969599     
   4.23757393288082       0.747829835816484        1.74462980138264     
  0.397162912794014       0.779775793173484        5.89589396948535     
   2.10994808327840       0.882959953962613       3.624109281032994E-002
   6.11094350360329        1.15433128881814        3.73143965832456     
   6.02626146227725        1.15097043873979        7.37251731647279     
   2.17120511171368       0.691590182384324        3.71451995528744     
   4.19300229268699        5.03882531067443        1.80548494511753     
  0.378725536242233        5.18117282810096        6.01035398940970     
   7.62008881948113        4.83953999781435        1.70539790047260     
   3.73304602003133        4.62560750931230        5.77468684414739     
   6.24963608319690        4.79627894038176        7.63078762233950     
   2.01232258537254        4.99831590853503        3.69556556495746     
   2.22142327494211        5.17477857589452       0.157350859771032     
   6.04145690753071        4.82509571946810        3.84312965803644     
   4.02501512415583        3.02947376814534       0.114055498559274     
  0.298503411514985        2.94901324130662        3.93629914682792     
   4.46396169874147        6.96384484814926        7.31215183547581     
  4.563306707104277E-002   6.90319658015398        3.65820486770163     
  3.192236597680424E-002   6.96691783449030       0.406370191019579     
   4.09118516090240        6.91089967851803        3.82267328615972     
   3.88940056762084        2.99302010790204        3.65451074948945     
  9.501543586971023E-002   2.90949464030088        7.61218175483169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.155962271936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.482170524521238      -3.242424719423346E-002  8.454690576649816E-002
  0.596123662529443      -0.528864855196235      -0.592509003048030     
  0.588197731925749       0.364808526486852       0.186923079332779     
  0.100492815140285      -9.134300027600538E-002   1.50397004421913     
 -0.330119566709633       7.913459016973047E-002 -0.614385716205865     
 -0.517418134995816       0.218853953390843      -0.346704505001746     
 -0.345395114964903       1.541746312093770E-002  0.681524694897880     
  0.239520979776761       0.961244925367772      -0.277718703231771     
  3.334632680280659E-002  0.628548614065051       -1.25035190577456     
  7.195455431760900E-002 -0.629158762292283       -1.34149301267508     
  0.455362930477972      -0.958032704337496      -0.929607259896726     
  -1.35710089937286       0.974674001761023       0.797279180646613     
  0.779230637338553      -5.248288081587220E-003  -2.73735852031260     
 -0.319845211339656      -0.633677446220228        1.02526513139662     
  0.508032758475561       0.264057736865918        3.17313874017916     
  0.763886047904639      -0.711111416024683        1.08643518877938     
  4.587691488899196E-002 -0.729153552997538      -0.448007575235467     
  0.301342092888360      -8.766490149406184E-002  0.775007085869769     
 -1.658866200825579E-002  0.279277714888735       0.595434953569865     
 -0.249892262671391      -0.583302376893497      -0.632088580799586     
  9.868526626904724E-002  0.175220708531971       0.331497925491407     
 -0.233785934961207       7.112959768333391E-002  0.238008184527269     
  0.241414170552728       0.274692033099169       0.345847530120494     
 -0.306130998055051       0.513171681629845       8.277333396177615E-003
  0.402796177912464       0.536369962342206      -0.656641781147001     
 -0.175360845555379       5.345023274255745E-002  -1.21138751812983     
  0.747826428229217      -0.312362817906510        1.89420430033796     
  0.404701247222426       0.242407076189040       -1.59407844150646     
  -3.76696844477483       1.504382395205700E-002  -1.07053528749351     
   1.25197712276042       0.319309602595451      -0.586846608602841     
 -0.282262242312140      -0.209916853481552      -0.167992979580704     
  -1.11073368999826       0.264453946757655       0.605880007765592     
 -0.417162955352372      -0.166214423360194      -7.685313425904830E-002
  0.332948077366270       0.427415005964079       0.785255787821827     
 -0.523403483825565      -0.563327605367542       4.288960503295988E-002
 -0.187570404181689      -0.321170577495495      -0.144714138861500     
  0.152527636555277       -1.30127555257709       0.310683405725656     
  0.666483528185838      -0.145615109562783       0.629829860969673     
  6.784201433123030E-002  0.152898129494736      -0.535232095361019     
  0.798907562278695        1.17169408926438       0.121055823117128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.25840857336598       -3.21956624645172        11.5694696341942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.41775931923560       -4.79602041346529        23.8029127662745     
**************************************************
     Configuration num.    387
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.069096375348346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81710403028497      -0.204770210990941       0.130585806997598     
  2.402657016714381E-012   7.81428002268334       7.023336709561308E-002
 -1.124654430151675E-012  5.539785071579020E-012   7.93715222651848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02456471685508        2.82394668260793        2.04410811305196     
   6.21037926307971        2.78860699648493        6.01823848844964     
   2.01984613252860        6.90199600629067        2.16199990575537     
   5.73774963491099        6.57713631642887        6.43208005651422     
   6.06709802748350        6.67546504790340        2.03737762971007     
   2.04303038939303        7.03249795351408        6.08827993332181     
   6.06186184729626        2.93799975609953        2.06170370044688     
   2.39655271254373        3.10000806201678        5.86145697674844     
  0.128021907642913        1.06420705991177        7.89732462574851     
   3.97527006792692       0.974152300811230        4.01109827527641     
   4.05841668916165       0.953122824693567        7.99221579804266     
  4.821666214334035E-003   1.05662489749650        3.94415259422755     
  4.111242458680313E-002   4.92503467747685        7.89138365319423     
   4.09804494336692        4.92551142365689        4.14526685361140     
   3.90291318980843        4.73836113514039       0.199143715539227     
  7.900196966176196E-002   5.05534577415178        3.94205971979924     
   7.78236850804913        1.21902511946581        2.05683603577399     
   3.80168721344117        1.11896988755270        6.01905944313240     
   3.96179485919336       0.478219165755165        2.03542405241846     
  8.582578889791485E-002  0.731929117489354        5.92798053237253     
   2.05788812901045       0.871595695776046       0.262411116202014     
   5.84696289359924       0.965450975429560        4.08222097633504     
   5.92892709729691       0.711671480134496        7.56483309421442     
   2.00561940838494       0.914374069589411        3.68225223516127     
   3.66025146852696        5.03172674552164        2.19970842897653     
   7.46888833726668        4.96660044930904        6.12598713139905     
  0.188394707126629        4.80690593669767        1.99745981140039     
   4.42435748971783        4.53792943700583        6.19695034859834     
   6.07304425706145        4.57935446005939       0.429158334979631     
   2.03142251101911        5.01237571408948        4.35621499388443     
   2.07399900698716        5.13996838578927        7.62543470119568     
   5.95683273080005        4.63062308541334        3.76703864795589     
   3.95856174915869        2.84427934809845       0.328108241212856     
  0.369779186672318        3.04842239107059        4.17267934117957     
   4.11440541270347        6.73707876227291       0.203929258521242     
   7.62016808537946        6.75127195861462        3.83288059602557     
  2.485536204128928E-002   6.84902199184230       0.309417125781905     
   4.01253988319015        6.82258613289933        4.41113732376097     
   3.87345163474340        2.98466604206329        3.69339104060659     
  0.170582327218776        2.88302057883852        7.55671534525384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.846467664345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.536554667096900E-002  0.549898528916081       0.221158138118117     
 -0.488928851000346      -0.223862130835069      -0.368013012244966     
 -7.539889743168038E-002 -0.742865027761429      -0.670253459104442     
  0.925644519092560       0.319556354565728       -1.79242429772260     
  -1.31535402745948       0.236062964611680       0.278554941417370     
 -0.150678415803336      -0.193117734369039      -0.122744648292778     
 -0.639562772153352      -0.904306620383318       0.718180624538012     
  -1.29226083781072      -0.227874853445430       0.257830332730242     
 -0.563028514555322       -2.01809526797426      -0.575112458912768     
  2.599416624636003E-002 -0.562614667544348      -0.537272651778721     
  -1.12263595388625      -0.807787977008730        1.06790936796769     
  0.258897839035003       0.376985678430946       2.758853312231134E-002
   3.57850940874735      -0.103271055751230       0.183255705506625     
  -1.63527096923121      -0.555844628234471      -0.923574343553384     
   1.11990408631183        1.40795797387745       0.380714355892307     
  0.314956980922423       -1.17848857516826        1.29710748372676     
 -0.414693720643900      -0.456365181807143       5.912806224735294E-003
 -0.162405795529856       0.169018054709803      -0.363161765794710     
   1.35504616977522        1.15618169832789       0.496026512965165     
  0.553282519798259      -7.834543297424658E-002 -0.493289107319506     
 -0.236396949464924       0.176508362318475      -0.199862129091756     
   1.40658367434192       0.657990160836949       5.943564256421092E-002
  0.827248121561611        1.67293945571281        1.37277628040315     
 -0.651200281223963       4.041683899879906E-002   1.12502688089252     
  7.981605922447073E-002  6.809683166339671E-002 -0.508577337198543     
  0.751027792466954      -7.957566576681520E-002  -1.02516575051776     
  0.946230073551277      -0.469535388859918      -0.254809603297131     
 -0.493045489316785      -6.688065777786792E-002  -1.00215975919653     
  -3.32073949726716       0.391899598594117       1.371557740329833E-002
  4.556397614206761E-002  0.869800576034148       8.706658388400890E-002
 -0.768661804104531      -0.946273358837963       0.271749217304102     
  0.405455444560879       0.289156797803744       0.371651962639678     
  0.110555137505925      -0.436795424282600      -7.180605022741282E-002
 -0.512581754808092      -0.255341675676669       0.206204001919266     
 -0.349103231678421      -9.714850916338398E-002 -0.715467937005014     
  0.685141308633789      -7.660191927752880E-002  0.338861815572370     
  0.149752041811322       0.596347189764823      -0.227473448277151     
  0.205095867890130       0.380940994150254       0.369424175010848     
  0.147635414699036       -1.19020455593705       0.519515271012195     
  0.382917103930128        2.31822560186522       0.182003312233294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.70546268424729        3.33712746176097       -25.9804297825698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.5221221200348       -3.85468527077254       -16.2872390726134     
**************************************************
     Configuration num.    388
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.068440809962995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81495953539154      -0.206826571027383       0.138218152064746     
  2.402742677090105E-012   7.81802593132841       6.561490945268664E-002
 -1.128180611849805E-012  5.544803417116489E-012   7.93773561482727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02640847995714        2.81923735723564        2.04605640549404     
   6.20600780264621        2.79978941963205        6.02060683938571     
   2.00035309358435        6.90426466514735        2.16580885583409     
   5.73449350470411        6.57314357646907        6.44716467469261     
   6.08110205536851        6.68063086748124        2.04345183776270     
   2.04886537345144        7.04952880804868        6.06943161945001     
   6.03667598671679        2.94192403169026        2.09108624993678     
   2.42238716706407        3.11325492917474        5.85004935298988     
  0.106206446845448        1.05565787025245        7.89353628121906     
   3.97746782251511       0.967340759249960        4.01028037732818     
   4.04143387868362       0.950043914230161        7.99900975357746     
  1.253165520575263E-002   1.04086610104988        3.94274602207289     
  4.487059652860166E-002   4.92638670180484        7.91423794001452     
   4.08238152755402        4.93581632790484        4.13128037560114     
   3.90158341340473        4.74631653185727       0.194819892511071     
  8.911627649722191E-002   5.05471940402074        3.91939151077149     
   7.80195927766450        1.25515695215609        2.10887483952168     
   3.81896212808919        1.11049503122293        6.02959838767948     
   3.91789603733893       0.505825177640743        2.04205288637555     
  7.204201733777876E-002  0.751135857440847        5.90501288392057     
   2.04839668810404       0.886994781928459       0.292135968324859     
   5.84999512916832       0.974963552452129        4.09205226113154     
   5.93913277106200       0.755046317536412        7.61153148933595     
   2.05307732416141       0.904388516947531        3.72928457245650     
   3.64051511304516        5.01592654351054        2.23222000906006     
   7.41435421026525        4.95431680582587        6.12569461448284     
  0.263415417817452        4.82369048017958        1.96245277401630     
   4.46676792657802        4.53148112861520        6.20441360716531     
   6.00299453356098        4.61509281206112       0.477333886238446     
   2.05822376977955        5.01595865722087        4.38226383080093     
   2.05976775767366        5.13198247772690        7.64031614137594     
   5.97124694536643        4.63943187515796        3.75503570330342     
   3.94572037199508        2.83895632778302       0.341165849733409     
  0.363572910316844        3.01496124381705        4.12970862111655     
   4.11190892055986        6.73018553247359       0.189386423135635     
   7.62144397784380        6.73102296279694        3.83615739179950     
  6.130607645636407E-002   6.85540992820132       0.288404696649814     
   4.02177471442666        6.84850355383610        4.43069779708758     
   3.85538971575695        2.99553120826260        3.73305206922176     
  0.167766050585324        2.90808450282983        7.53017747455186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.078541734219     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.172278984177976E-002  0.522880929808060       0.205736646678767     
 -0.395994813675147      -0.352385359198850      -0.400221732953391     
  4.000587794296512E-002 -0.670179703009032      -0.730530313156913     
   1.02236409589881       0.669970535543483       -1.71858112958450     
  -1.39151223656683       0.261767260660258       0.140050970979100     
 -0.269029683490373      -0.264559970803381       6.698279363843054E-002
 -0.493062458435803      -0.926308372491854       0.473361123608903     
  -1.42987900061933      -0.396713076120919       0.432396864000641     
 -0.165299528341975       -1.11334842721711      -0.418273910459335     
  0.283217546580103      -0.270795604206201      -0.187437536537196     
 -0.905162356334826      -0.759718512269038        1.08228624192941     
  0.180216603110102       0.551401298703770       9.839981872563239E-002
   2.31487088392442      -0.228451192177867      -0.406160175468116     
  -1.04333123191157      -0.386291855959912      -0.512869129447924     
   1.17178944324405        1.05945010409516       0.645436582381661     
  0.312965388992729       -1.56891244198161        1.48793063937688     
 -0.475879507337283      -0.681169329447437      -0.673635754370808     
 -0.189668674413369       0.196545903791253      -0.361862083383360     
   1.55483743230407       0.935496615934186       0.421184466000289     
  0.592199523842318      -0.216228341133976      -8.296443583327968E-002
 -0.281675184121192       0.136633241502488      -0.380250629040789     
   1.57619726007165       0.568625774242918      -9.369225468267928E-002
  0.452421501147083        1.15574838794981        1.16056885587620     
  -1.46774651289688      -3.513801125226393E-002  0.983447361662344     
  1.710168077163823E-002  0.276528961870742       -1.03831107859836     
   1.11729333405057      -0.148577641670700      -0.739315801401023     
  0.657157715389949      -0.543787188577397       0.114917836239047     
 -0.942724892966920       5.421962817211575E-002 -0.980517703609000     
  -1.71964969216381       0.483825551382272      -6.555345058619091E-002
 -0.316263732448721       0.916685048634060       6.046177134298242E-002
 -0.691453493065482      -0.853906836133240      -7.711991686152849E-005
  0.105222852052911       0.321858897199142       0.340931980273262     
  5.590791982637409E-002 -0.261574845547089      -0.137968660893234     
 -0.386572895160945       0.199569654951075       0.363224964573887     
 -0.434985084626853       0.145846933211457      -0.512536376750973     
  0.757068262673636       0.297625971642092       0.332682745732708     
 -0.115558958267255       0.691750759370575      -9.073953663622897E-002
  0.263180544518813      -0.140532915147524       0.224088966932774     
  0.287066265095913       -1.26414697518361       0.396975324833986     
  0.375268203420764        1.63105461838055       0.497651620249987     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.95857339032800       0.321477597889205       -27.4175887311381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.6559445310880       -3.82664906855460       -14.4497629739690     
**************************************************
     Configuration num.    389
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.068440809962995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81413675258382      -0.207288616031477       0.145291120687044     
  2.404907485508934E-012   7.82290068055785       6.090953814364689E-002
 -1.129136893610069E-012  5.544459975721876E-012   7.93689399098416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02831852648859        2.81559462702737        2.04798898018408     
   6.20136742002824        2.81261330921816        6.02114532770707     
   1.98026934621507        6.90705367813823        2.16581289061059     
   5.73378730283161        6.57253194561199        6.45589168584353     
   6.09330724470825        6.68821093615078        2.04995426971943     
   2.05381382201902        7.06646697086617        6.04914936614913     
   6.01221999513662        2.94653628384366        2.12245807173015     
   2.44616870643907        3.12704530513317        5.83728371636929     
  8.358153158941078E-002   1.04350870981661        7.88849609893383     
   3.98228624913786       0.960563907642449        4.00805246901040     
   4.02150907741134       0.944951216814059        8.00602276184398     
  2.117478718175015E-002   1.02849088020806        3.94159916996849     
  5.328132564426107E-002   4.92939172341147        7.93412042268410     
   4.06371973865632        4.94691761026783        4.11373022483510     
   3.90366745692458        4.75832513222513       0.190651589078211     
  0.101089447975631        5.05087465882481        3.89928549578371     
  4.084101231942004E-003   1.49161995685729        2.00573979821015     
   3.83618873502260        1.10870936949492        6.03573566177068     
   3.89266477113833       0.551293297470255        2.05361002822759     
  6.591873898894787E-002  0.768866220489645        5.88423585642425     
   2.03456837808137       0.902262678330981       0.317428131100717     
   5.87453203388648       0.993062949093725        4.09948051680701     
   5.95824436335249       0.811819016872638        7.67929414999361     
   2.07443018440894       0.896062757941519        3.79206441606289     
   3.62087453216011        5.00644364946347        2.24848619919114     
   7.37944627421881        4.94028805456014        6.11620418229744     
  0.349773005890776        4.83386268867919        1.92734896323718     
   4.49799761965269        4.52508423663814        6.19597764300016     
   5.90905039956870        4.65930045798104       0.523049305014988     
   2.08000464897027        5.03304377816792        4.40932149423328     
   2.04021528589829        5.11625942436604        7.65542223020161     
   5.98361342116001        4.65818646760087        3.74400244026248     
   3.92877287987881        2.83676768446480       0.353384811318171     
  0.351695581362168        2.98799509796350        4.09191086896568     
   4.10789259221694        6.72483964749561       0.168705329148583     
   7.63331304206053        6.71991283439199        3.84263366141635     
  9.825304714540163E-002   6.87529254467140       0.270105913492577     
   4.04066726246942        6.87500603547998        4.45437476399525     
   3.84502467361592        2.98792918631434        3.77383286638545     
  0.168588540597140        2.95694638795961        7.50948364837975     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.229954086986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.212468051689459E-002  0.494754233896973       0.190690928409637     
 -0.303779163751458      -0.495272971767216      -0.396591915208975     
  0.230452510165706      -0.492877932701996      -0.744125931504025     
   1.14939629055293       0.928501882323625       -1.65767795680130     
  -1.41943596754662       0.309568250845105       8.820045351395667E-002
 -0.347630023885140      -0.332299878507826       0.233659971718537     
 -0.383712561616016      -0.949275847233461       0.203138837203795     
  -1.56588583939217      -0.556439974003787       0.642574358147185     
  0.364196088989503       7.447501120795143E-003 -0.276413252555652     
  0.649618648909737      -2.051227308806837E-002  0.175009987693666     
 -0.624170657588425      -0.592556961124643        1.02366295595739     
  0.198677658531471       0.723898190841457       0.163463525953501     
   1.18890341431210      -0.197155709214049       -1.04236214791224     
 -0.359270707240878      -0.303056731671628      -3.826179465425277E-002
  0.860357307021112       0.640275591969336       0.745433813784201     
  0.229056740845321       -1.80236254607144        1.61720041833705     
 -0.558714774698710      -0.879908167580099       -1.23455714284736     
 -0.148642438832208       0.201863827825532      -0.321934149141905     
   1.51379488719511       0.609733838736327       0.324097692722308     
  0.560708414864124      -0.337842661026675       0.348115336998149     
 -0.233303424495469       4.894741260912422E-002 -0.572345673742682     
   1.17919656361779       0.452538471913861      -0.209477317608354     
 -0.130196323206009       0.640262681950030       0.910543226446414     
  -1.79344715562587      -0.140184320771134       0.769033562540242     
 -0.102855608987280       0.371400274861981       -1.45378870056447     
   1.34015068170158      -7.405399443132152E-002 -0.468501856525233     
  0.301848267817707      -0.536384737116975       0.614950590880193     
  -1.29318886182242       0.224889949641642      -0.755053085257873     
  6.451890698945682E-002  0.446317412172927      -8.871083222426271E-002
 -0.629769903596849       0.910081222532340      -2.974333208426102E-002
 -0.463310986204448      -0.680265028590885      -0.256039392565892     
 -7.020866754299704E-002  0.354111566615756       0.271362143446338     
  8.432783122525293E-003 -9.954873639284306E-002 -0.219082079656902     
 -0.259413158182691       0.588519198505014       0.509666316119546     
 -0.562779745279135       0.478024937202854      -0.285083285575215     
  0.747870827805900       0.523852119914001       0.242743470335386     
 -0.398925592813480       0.518034749365968       4.860918204918629E-002
  0.295843055479392      -0.681369487502803       1.798621095778714E-002
  0.383244028186315      -0.979555787563392       0.177958531011476     
  0.320234441265828       0.674806076707044       0.731952150852701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29997732201843       -2.08539355108926       -26.2216061282185     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.8306075430023       -3.76455759323482       -13.1665075411003     
**************************************************
     Configuration num.    390
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.068440809962995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81336017727110      -0.206784084055296       0.151091571709988     
  2.405523863313708E-012   7.82802679463740       5.544309356177549E-002
 -1.135393015629832E-012  5.555294776977672E-012   7.93550404558923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.03132583407342        2.81245858000137        2.05040997159527     
   6.19681918887586        2.82444241412241        6.01883916838214     
   1.95955636653457        6.90989447114087        2.16163054814506     
   5.73690289874622        6.57545479030460        6.45802338220482     
   6.10181768789938        6.69677279174467        2.05728243036851     
   2.05760028295846        7.08238611433036        6.02856801969533     
   5.98801227398233        2.95010478988071        2.15398552839044     
   2.46506859220396        3.14027890118426        5.82350073748613     
  6.174551840163591E-002   1.03237870578386        7.88368628245984     
   3.98722618558745       0.953771300662511        4.00375259078650     
   3.99983193427839       0.938486092696552        8.01401100616281     
  3.156741981861030E-002   1.01936166814012        3.94035602209614     
  6.375411388759106E-002   4.93295419685020        7.95118170410617     
   4.04531225381840        4.95854038955045        4.09376653680459     
   3.90875924587824        4.77248382519877       0.185708364568205     
  0.113193916687635        5.04276173535062        3.88324681956138     
  9.393463445683155E-003   1.50475030312751        2.02356306632394     
   3.85378093775698        1.10731776091032        6.03649427324223     
   3.88985383040795       0.606080358885657        2.06642704360037     
  6.868007609492768E-002  0.780692322047793        5.87217582809011     
   2.01560051867766       0.917123724224109       0.336601566444006     
   5.91799399778112        1.02038240766828        4.10433070092026     
   5.97439389614922       0.879965618455510        7.75995984198264     
   2.06875016654071       0.886972251726291        3.86431964257854     
   3.59966083257744        5.00591004623556        2.24638905720520     
   7.36495530419798        4.92453695914946        6.09841255900111     
  0.439641633978594        4.83701847362740        1.90394514354158     
   4.50891137993408        4.52547569191541        6.17706229395628     
   5.82123948768917        4.71067500138351       0.567542338862507     
   2.09567414912501        5.06474062786480        4.43167299144959     
   2.01961278672875        5.09156234936054        7.66387104560112     
   5.98684002906468        4.68650234039260        3.73779916536402     
   3.91090645676631        2.83797722485125       0.364563260367219     
  0.335661430228025        2.96995906180635        4.05877178753606     
   4.09381587230204        6.72443618565279       0.143256416940761     
   7.65346450258060        6.71870443191805        3.84879616698274     
  0.126202706545184        6.90273182867849       0.254450224761521     
   4.06677947863935        6.89227647848536        4.48101256616375     
   3.84360849896837        2.96897137054855        3.81419692112104     
  0.173565078572445        3.01529270296927        7.49821772536902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.242375857564     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.143537541040634       0.477132061130374       0.180933667969582     
 -0.245238061693482      -0.578429942370737      -0.377819959041421     
  0.439223761508069      -0.300947692978575      -0.723638416444042     
   1.23637522590057        1.00903557834990       -1.61223382776929     
  -1.40184346937730       0.397022781164832       0.135069887051065     
 -0.373930817498490      -0.423065748964212       0.383516646196463     
 -0.309144533908962      -0.950077597630776      -1.395219687253621E-002
  -1.69346432980612      -0.682470753763950       0.875166786541165     
  0.934576779176798       0.955437064410216      -8.705600478276436E-002
  0.887531869384395       0.161897252690400       0.522143895084473     
 -0.314522470174034      -0.403272165680974       0.788872482869979     
  0.294136692197905       0.816996307752593       0.179724808838992     
  0.604708611145387      -1.659377936271181E-002  -1.55007227650963     
  0.230049576526237      -0.362378966834964       0.328783134495449     
  7.835113747333375E-002  0.248736785519003       0.730588417748895     
  9.129264045604331E-002  -1.72895554022313        1.69655788904609     
 -0.577221691620833      -0.981575231409526       -1.54597469027188     
 -9.646310123193637E-002  0.221343892129692      -0.166397447564803     
   1.27188446822860       0.238438759894160       0.199777824293204     
  0.430584446572239      -0.402687166908092       0.665947455686637     
 -6.393160879261324E-002 -6.612816057027633E-002 -0.783381974485352     
  0.254125466545353       0.330797455297156      -0.226575580197591     
 -0.770300424522429       0.223586604548674       0.741808244710563     
  -1.43406977055388      -0.230127341643920       0.447938101094701     
 -0.182912624811252       0.381663504270886       -1.60699103827783     
   1.34643014788997       0.113817261274893      -0.183889557510160     
 -8.020487856484369E-002 -0.452434804699461       0.957509942002858     
  -1.41551328004179       0.374522228370288      -0.453492911750118     
   1.54978519018069       0.262618933997375      -8.576755376920239E-002
 -0.773179463509288       0.796320126395242      -0.142588817782909     
 -0.146320172561631      -0.469753044632168      -0.479580961607381     
 -0.168546188692052       0.338921070782214       0.154705777852884     
  6.134518844537682E-003  0.126906680603614      -0.279164807970301     
 -0.138042324779053       0.893688346827155       0.624139600419315     
 -0.630961944631060       0.748823675689902      -0.100290157900428     
  0.712454238143341       0.520224902044958       0.157344701008056     
 -0.626515554209540       0.141267487676223       0.168796127402160     
  0.306842890610162      -0.981345144718382      -0.215128940411631     
  0.417423500122367      -0.517794076231915      -0.122284111982467     
  0.211065570064077      -0.235875398420832       0.820778702774926     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.39796339718585      -0.601616194491982       -23.1736789182637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5396447500798       -3.29862940033249       -12.6864299743100     
**************************************************
     Configuration num.    391
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.068440809962995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81191062012732      -0.204797621461571       0.157916925332896     
  2.408462623271369E-012   7.83382097741598       5.029186755330206E-002
 -1.136723219389224E-012  5.553614036390504E-012   7.93427805474742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.03646263269084        2.81074873062311        2.05278939112462     
   6.19221453440945        2.83497244800071        6.01738426024712     
   1.94046121979231        6.91303802247287        2.15682060246813     
   5.74314879563886        6.58152141788158        6.45727361120468     
   6.10735752808255        6.70762836638369        2.06648299680473     
   2.06090300308369        7.09812795889046        6.00967547684272     
   5.96386019073745        2.95209354939134        2.18539768853179     
   2.47905658942203        3.15249174176851        5.81361619770877     
  4.064302853255410E-002   1.02350108706743        7.88001121243526     
   3.99410784326739       0.949904199346936        4.00143695150614     
   3.97644684551021       0.932156373404239       9.080038617973721E-002
  4.239698465071168E-002   1.01337591610082        3.93887125385475     
  7.656644166271662E-002   4.93820561845301        7.96489922369414     
   4.02753122510151        4.97137019572527        4.07568190558106     
   3.91379682779739        4.78918815944473       0.181745737237211     
  0.125981634362610        5.03149973976635        3.87201866027634     
  7.979776002751581E-003   1.50047143134959        2.01820886527714     
   3.87292747600037        1.10997279420802        6.03813727733749     
   3.90611112925637       0.666398795906206        2.08223234547212     
  7.660893862352927E-002  0.785183662635098        5.87057958231532     
   1.99261453165808       0.926566576189339       0.345693411107276     
   5.95987141098107        1.05707330202383        4.11027822712591     
   5.97552906308225       0.950618982554519        7.85195487256258     
   2.04445661403738       0.872379583273420        3.94095245971468     
   3.57741122215486        5.01465375226736        2.22088453367703     
   7.36840156138307        4.91189000103945        6.07979669506622     
  0.521482920391136        4.83181988783309        1.90090978491016     
   4.49666689390315        4.53242040103970        6.15984371322416     
   5.75917511677172        4.76399051565904       0.607144544301885     
   2.09933690409532        5.10829329357675        4.45021262602879     
   1.99307756648677        5.06216659194834        7.66255571848390     
   5.98448394995813        4.72155300130168        3.73209980251626     
   3.89463989698219        2.84409904635727       0.373760594433191     
  0.317963362840885        2.96513050640820        4.03600346146524     
   4.07161665827516        6.73664730217405        8.04946327952929     
   7.68551504879412        6.72480647267682        3.85795480358882     
  0.143364314258781        6.93136571850428       0.242495322458200     
   4.09684514420709        6.89750589946520        4.50513501250270     
   3.85011245723060        2.94715905926091        3.85206963163974     
  0.183690822107513        3.07229334316140        7.49940978305373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.199178987805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164694914260928       0.415979858120661       0.157454593127932     
 -0.234901271477671      -0.583693293894064      -0.298819089090386     
  0.641702741820556      -0.105406891954739      -0.699413008500633     
   1.26285215760080       0.962998356047837       -1.56136726651365     
  -1.35252686744810       0.508938513641532       0.262053311116151     
 -0.357064740711097      -0.499112953109249       0.544978391572948     
 -0.243758626287283      -0.935423441232194      -0.205448395989918     
  -1.81042886244575      -0.760812239677803        1.06692509453369     
   1.40396867239205        1.55994376310525       9.639168675129199E-002
  0.782939522364969       0.141782270829709       0.907208490425906     
 -2.013104326253524E-002 -9.097025955686151E-002  0.540875193310237     
  0.355130681033894       0.899106238958530       0.171730159191410     
  0.284066417375669       0.236293941624480       -1.74887778543196     
  0.615896138469690      -0.434902130541219       0.423006503992044     
 -0.967703860687308       1.728566989826835E-002  0.619446198801990     
 -0.118350447436985       -1.46891785272623        1.78819892641248     
 -0.526266618210494      -0.986243584636976       -1.46124397113551     
 -3.530477950871394E-002  0.217544083078111       2.541441058601643E-002
  0.922790139133595      -0.100150994967530       4.006503703298029E-003
  0.208095482691816      -0.359974206326027       0.825981292237442     
  0.209216726720936      -0.132519736659027      -0.843643745352650     
 -0.656444614806009       0.211163955682340      -0.210902075187087     
  -1.20645720158786      -7.485537502241919E-002  0.445711576031995     
 -0.580927417689278      -0.231681601242487       2.443621425157640E-002
 -0.180376672874411       0.329519282645731       -1.32610890004762     
   1.19869518730723       0.321445190931264       6.894018572962952E-003
 -0.413040586901639      -0.297357734335470        1.02035023566850     
  -1.25421515372286       0.465994408239525      -0.218282930589363     
   2.60568978441608       1.763247172205434E-002 -9.212121870053729E-002
 -0.770977940537987       0.541698029587880      -0.288503091867912     
  0.395594271190899      -0.252975871396974      -0.591136138575103     
 -0.165929175354240       0.281348518429607       5.662149268080349E-002
  3.383427056374588E-002  0.309894695831620      -0.301734340952884     
 -1.895982062873522E-002   1.01502509984810       0.650523625681789     
 -0.652301405990585       0.796371383511574      -5.972694593988205E-003
  0.570232039954629       0.357049178372735       4.383182786322681E-002
 -0.795783884755856      -0.294649552354905       0.237582993141722     
  0.300755905370337      -0.940270126756747      -0.415374470553963     
  0.394465897221725      -1.317532300809694E-002 -0.424083113800881     
  1.560057492030972E-002  -1.04305145146161       0.773862053159425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.27433689380457        1.24148082879341       -22.7521827561339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1673353010333       -2.14940591672548       -13.2413614826910     
**************************************************
     Configuration num.    392
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.068440809962995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81067508760619      -0.202429378866351       0.164449307737174     
  2.412690643805424E-012   7.84038444668461       4.690511669747919E-002
 -1.133312819728857E-012  5.553052808951923E-012   7.93298387951901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04019200455942        2.80929681826245        2.05573217187848     
   6.18641154816210        2.84405377033603        6.01668758721068     
   1.92391954307895        6.91743799712331        2.15006945890139     
   5.75238679662081        6.59140674010502        6.45415912316231     
   6.10926017219155        6.72222763012283        2.07578013055774     
   2.06284018444301        7.11463292097275        5.99407385455205     
   5.93828069434222        2.94934952649845        2.21511614328413     
   2.48865047916383        3.16399642677718        5.80776544253621     
  2.237603260884787E-002   1.01838053477242        7.87656175145861     
   4.00493267404062       0.947601058548255        4.00042410106896     
   3.95259640517762       0.927148376426384       0.102695052446340     
  5.356108239581792E-002   1.00990950698346        3.93709470507177     
  8.834738534452277E-002   4.94406343641877       4.276654169245001E-002
   4.00990448333204        4.98424301432482        4.05973527706985     
   3.91689038254591        4.80625167434883       0.179077497998818     
  0.137943551674183        5.01770988158317        3.86595771381111     
   7.80695195818644        1.27620067886734        2.14937717678500     
   3.89332158407645        1.11578407834676        6.04136841186291     
   3.93271580725865       0.724547347140257        2.09631677624739     
  8.723565019139470E-002  0.780460718406758        5.87809576273943     
   1.97234590962369       0.934939406672313       0.344491902841452     
   5.99047730592398        1.09697427549600        4.11395729689073     
   5.95659537534734        1.01791459023130        7.94783398420172     
   2.01051102624324       0.853984560410387        4.01899893322195     
   3.55263488010351        5.03516673340921        2.18218146142740     
   7.39028454101228        4.90280134457448        6.05862330551187     
  0.597075421889640        4.82420579370961        1.91358430829370     
   4.46456897405491        4.54423691531153        6.14171805372329     
   5.73618323258285        4.81611312414306       0.646891037860795     
   2.09239779367459        5.16032049590830        4.46455988371627     
   1.96546301732403        5.02929611532276        7.65565926125910     
   5.97765749673952        4.76112967705189        3.72939002369182     
   3.87999364284495        2.85302754400432       0.380441312812295     
  0.299597920713073        2.97188322236594        4.02512646828579     
   4.04470414403279        6.76153747209950        8.01867047320668     
   7.72716628736909        6.73663421631498        3.86607552269752     
  0.148229098061796        6.95541503980236       0.231480485328006     
   4.13577508382859        6.89503774548152        4.52040584470263     
   3.86294178079396        2.92364829928871        3.88184039776602     
  0.192232886691944        3.11175970972004        7.51031526819123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.178418799089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140995941430128       0.319668230091618       0.118776767826516     
 -0.259477065028880      -0.524515109103885      -0.182940336562387     
  0.775262856035884       7.365030966738083E-002 -0.658347309660509     
   1.25006255769871       0.820425638480837       -1.47928558784400     
  -1.26712431975887       0.641688771514287       0.444400634153180     
 -0.295265587503416      -0.598437179166731       0.731939031383093     
 -0.169474264566591      -0.885751665283146      -0.376565239984434     
  -1.93374655254764      -0.813756659489016        1.17372699166511     
   1.52474115037357        1.81569728400968       0.196157885265907     
  0.519258443712071      -6.514132938630841E-002   1.29264967840089     
  0.225401430124614       0.259773143797631       0.387078276371179     
  0.228726346135758       0.989031090875485       0.139292172719420     
 -2.694933132316144E-002  0.379480926708674       -1.56521553378060     
  0.854723253017658      -0.444229273109040       0.285647695005618     
  -1.58001183400055      -3.134658783647155E-002  0.478311164704640     
 -0.378860988369811       -1.02772285351089        1.80685388440839     
 -0.389208958683762      -0.872255984130903      -0.902951766363447     
  1.495909192671716E-002  0.167835172795127       0.194556985860742     
  0.564493281147916      -0.316003705581190      -0.221775677363609     
 -8.774713784374169E-002 -0.221022704683563       0.765849311402748     
  0.393139756313785      -0.177037842107379      -0.829926320024638     
  -1.29968368665313       0.107170160547505      -0.181118356489943     
  -1.12535982568193      -0.293384546253667       8.489080610773068E-002
  0.502668775070283      -0.112605618848718      -0.463159108530118     
 -9.046631101109762E-002  0.231011944603992      -0.739348809652676     
  0.917816043532381       0.477462333663622       0.177900787558989     
 -0.681118273350192      -0.111579953981765       0.805353975746342     
 -0.892058405962257       0.500765957009384      -1.863771775763279E-002
   2.81165825721371      -0.218934724658860      -0.277821587574115     
 -0.618298708009762       0.174058427628612      -0.434651037271952     
   1.17096470785239      -2.693390443942687E-003 -0.632232681336835     
 -8.642119362288224E-002  0.148268768817910      -1.662976209197482E-002
  6.534225739167582E-002  0.486287022416614      -0.275102657244236     
  0.104142702363011       0.958869791972885       0.568066088719074     
 -0.611862840150167       0.568252252297244      -1.663660085913728E-003
  0.319783057767016       2.538490310354131E-002 -9.006296039346272E-002
 -0.868005283404003      -0.673906058409429       0.242513819652367     
  0.211588032919296      -0.732050831621630      -0.560398129984810     
  0.289422094880987       0.514655918832454      -0.651746471842738     
 -0.227806139681012       -1.53576855757731       0.666360392137737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.43822609009851        2.45615529449438       -26.4737191618045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0997960927397       -1.00527101198524       -15.4438489414075     
**************************************************
     Configuration num.    393
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.078356582232783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81053090059918      -0.201254967375001       0.170625639149851     
  2.415152866917112E-012   7.84709374131673       4.413627046528747E-002
 -1.133721786845370E-012  5.550620754581480E-012   7.93133372356749     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04466326578295        2.80926412019646        2.05917468302971     
   6.17879240387146        2.85223509267256        6.01526494720831     
   1.91006162261766        6.92163394872714        2.14259721377060     
   5.76472025000081        6.60416331014796        6.44648444357557     
   6.10763278570438        6.73704429982687        2.08732516384849     
   2.06564506444416        7.13075850520105        5.98083559262103     
   5.91106088579998        2.94262760017276        2.24333248107043     
   2.49362904243761        3.17122622902929        5.80628407887784     
  6.214224698035186E-003   1.01800112322245        7.87169488003779     
   4.01982329788354       0.944646516564683        4.00054642085288     
   3.92765061493097       0.922851847849924       0.114900630028006     
  6.569023372424475E-002   1.00830580983932        3.93614227810605     
  0.100471136535513        4.94989526251021       5.136130459877913E-002
   3.99414991744387        4.99507877527377        4.04518552752258     
   3.91730702051918        4.82278858284282       0.177556567905119     
  0.150397799223561        5.00170277348453        3.86458068470103     
   7.78751393453496        1.24239268604263        2.10969567357204     
   3.91766466858385        1.11957368857594        6.04555015947918     
   3.96605738323659       0.778123175492656        2.10291098743964     
  9.166439473835689E-002  0.771491814283537        5.89351738674674     
   1.95593019252191       0.941626775931420       0.333885527781004     
   6.00256063991364        1.13954946633642        4.11086585933898     
   5.91632179547367        1.07946088815767        8.03884803384784     
   1.98151314199539       0.835694324409920        4.09428141250688     
   3.52491865803668        5.05959299801186        2.13433756503925     
   7.42927604225369        4.89988050255300        6.04122433592302     
  0.660646346965027        4.81403542001361        1.93913962005637     
   4.42081326172534        4.56067269526946        6.12339208708635     
   5.75697567195610        4.86490759319138       0.681516749504950     
   2.07871935369373        5.22021764131951        4.47554588602485     
   1.95055619540605        4.99939728642206        7.64068301706205     
   5.96957642781186        4.80059979935568        3.72666278499305     
   3.86549354447296        2.86704624424360       0.384863617705980     
  0.283695911088245        2.99351439373707        4.02250584515005     
   4.01338927810384        6.79300958779556        7.98785090679818     
   7.77647130149549        6.74868861161351        3.87105600719038     
  0.138988327764075        6.96925976113238       0.221608280062997     
   4.17956022350186        6.88288505037753        4.52115571452662     
   3.87725225129392        2.90502741378890        3.90162771471503     
  0.195050800717676        3.13061422443830        7.53240832205731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.167943115157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.528264134648879E-002  0.170589882507485       6.649645036378048E-002
 -0.288308404431658      -0.420408963372634      -3.589755472997193E-002
  0.839891658505143       0.248907216512412      -0.624536062123532     
   1.19225377322848       0.646042730683739       -1.33845726915324     
  -1.15011573383861       0.803148488065704       0.618883893414114     
 -0.227509801541456      -0.710180836366771       0.984386095643108     
 -6.808260321538070E-002 -0.803168408425483      -0.580919671330201     
  -2.02219435733760      -0.838535040074371        1.18122465619297     
   1.26202713138201        1.84959106356020       0.296731608588709     
  0.276738698457159      -0.329847059339346        1.59069854734613     
  0.447551492710712       0.655646562810451       0.238114045142640     
 -0.178814353063324        1.11734038319434       0.117338433678984     
 -0.288495394136756       0.390908647021302       -1.17497818833094     
  0.929208398606399      -0.483390522540484       5.260474741430211E-002
  -1.44075123803584       8.902503746196866E-002  0.385027484729521     
 -0.612536114057365      -0.457955445915323        1.83204322271651     
 -0.195153037420072      -0.661075250023103      -9.568095635774292E-002
  2.994241718973551E-002  0.122875124161178       0.296938540331524     
  0.188041990401516      -0.496644172013756      -0.326988529874074     
 -0.376963820513979      -4.258508570548199E-002  0.473907536217913     
  0.395100950774941      -0.194404451203566      -0.776081276186928     
  -1.38619021497376      -3.583299685772459E-002 -0.121246483524284     
 -0.469475667478795      -0.492611296831338      -0.276734961141748     
   1.40424987809720       0.135475144992025      -0.941697891856134     
  9.318537004069695E-002  0.109876213777897       5.184219654195184E-002
  0.558272465770843       0.532251056161533       0.299466724099437     
 -0.925195543723264       9.057449507314058E-002  0.395956349263116     
 -0.415752349337862       0.508237494656802       6.435972350293852E-002
   2.15237312481584      -0.460721433291621      -0.619583088931291     
 -0.386934994526712      -0.260263181629166      -0.613811044238421     
   1.76290442312060       0.199503151235137      -0.620068806656497     
  9.951677763444088E-002 -5.422486932915484E-002 -5.343280719493219E-002
  0.105892837758927       0.558512337780049      -0.286635598932022     
  0.211379647131019       0.666288189035808       0.467873676507380     
 -0.499424986740487       0.173970810733259      -2.801222157642773E-002
 -5.806264183579414E-003 -0.331801930651727      -0.232180027144006     
 -0.824539681790915      -0.848513710632480       0.212276569048786     
  6.022119083470719E-002 -0.332087155904254      -0.654430534186373     
  0.119961176288131       0.929124224327724      -0.747006071776041     
 -0.443401273814867       -1.74253573278059       0.526761401381339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.19351124648461        1.81413764534533       -30.9565677653869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5095151399045      -4.229831688096849E-002  -19.2496530142848     
**************************************************
     Configuration num.    394
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.078356582232783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80963649957261      -0.199864697123018       0.174908067521029     
  2.416648950822558E-012   7.85513588633771       4.214294646472021E-002
 -1.132185783707389E-012  5.551325466589133E-012   7.92960882238721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05010491914194        2.80888894878861        2.06194533189111     
   6.16832646121466        2.86102041774359        6.01283741416799     
   1.89814790384957        6.92857157737875        2.13353078542746     
   5.78062521707602        6.61907953900533        6.43414824514887     
   6.10106755184609        6.75640892793934        2.09980034582193     
   2.06852484362392        7.14616076249025        5.97106783221552     
   5.88323620666475        2.93399713663976        2.27019926391392     
   2.49362680381370        3.17368837052752        5.80885284940910     
   7.80221069838576       0.824076045253518        8.04247684903418     
   4.03477336240106       0.941284890100909        4.00315233400475     
   3.90351459604376       0.920728960185850       0.126618471904055     
  7.881388127572829E-002   1.00865814250838        3.93535942881086     
  0.111805541213106        4.95827107632330       5.842121850416427E-002
   3.98098458359124        5.00423407246732        4.03102591687717     
   3.91527529871343        4.83882795969073       0.177174265767223     
  0.162915301527981        4.98600998620047        3.86893249584466     
   7.76265536727025        1.19745864766495        2.06473963779133     
   3.94377829534064        1.12500739040181        6.05354321420371     
   4.00147856905369       0.830292096200408        2.10447871902763     
  8.836202096970069E-002  0.764536561857798        5.91321644359594     
   1.94241484709464       0.948241161678262       0.313660607076979     
   5.99426043871512        1.18169735370532        4.10654047855730     
   5.86241727826749        1.13135881992418       0.193997406204154     
   1.97618622841164       0.820704610698842        4.15700919756375     
   3.49604697991277        5.08864776932692        2.08477903100211     
   7.47949180022102        4.90612032890418        6.02515112495370     
  0.708357732131579        4.80782209876417        1.97069382586399     
   4.36899299808990        4.58771023054559        6.10641183652684     
   5.80942980563865        4.90852118394003       0.703054623056655     
   2.05829712548981        5.27753444070950        4.48015471992492     
   1.95570196477967        4.97243290177469        7.61954344840949     
   5.96167603822725        4.84216000161023        3.72080800919521     
   3.85034278723295        2.88744129561818       0.384089787944476     
  0.270385016130635        3.02989484583688        4.02744444525826     
   3.97275258878123        6.82983778166150        7.95709644142818     
  1.592954795739070E-002   6.95655455510288        3.69500328152242     
  0.115744352437237        6.97260900644201       0.215139824740616     
   4.22508370646002        6.86727248416477        4.51048027417648     
   3.89402324022428        2.90271188334028        3.90822115739467     
  0.194096261202414        3.12097410805738        7.56087861598350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.095444760504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.582489506717669E-003  3.748723983980695E-002  2.643006267493309E-003
 -0.311649927736020      -0.272802198868457       0.131230239512670     
  0.850135803313779       0.401495004587572      -0.609228126757385     
   1.07309662573105       0.475177855091546       -1.14012741791724     
  -1.02565265151292       0.932181753297519       0.747751704097433     
 -0.181755014338104      -0.846935693817805        1.25928985409134     
  6.544604016765163E-002 -0.647425121577226      -0.822259543378033     
  -2.04537517683271      -0.835271068068747        1.13064067809706     
  0.883809635081991        1.75004605669629       0.343848238043106     
  6.181994802303016E-002 -0.473429525659366        1.73731899826193     
  0.627515872337317        1.01706352669199       4.588141922319523E-002
 -0.596215987933258        1.15939794554407       0.133411761496448     
 -0.231801468606136       0.142192843611936      -0.843738507422857     
  0.817910991329590      -0.499798061765803      -0.156450214026032     
 -0.985216879579578       0.238656341909282       0.305449008260853     
 -0.784738849127853       0.281647505659419        1.73528809819745     
 -1.774102583201992E-002 -0.372622169722396       0.805170428842230     
  3.302591629534690E-002  6.765067559025127E-002  0.295520648177040     
 -0.196236229756063      -0.647421879572044      -0.290339560562675     
 -0.575375213772295       9.301176444540457E-002  3.398584407364420E-002
  0.273392186180355      -0.186418875274512      -0.657436808982494     
 -0.894164945455570      -0.203381407594117      -5.781295902536795E-002
  0.418572812567457      -0.642382235928548      -0.597891377864708     
   1.72547793505994       0.446159682677431       -1.33057925453476     
  0.354497992107474      -1.236793229809680E-002  0.803731076003475     
  0.143118261643294       0.473514499753741       0.567148062175728     
  -1.12644087134270       0.201711800683829      -0.158276314256937     
  0.106609003823685       0.439978848725874       7.143767388299897E-002
   1.24951616327023      -0.682764913162293      -0.943582186770483     
  6.005359980091810E-002 -0.693993540128191      -0.764230802048138     
   1.71962794767557       0.335487968038260      -0.609370172499819     
  0.202654494974600      -0.286641377151515      -2.964090289847027E-002
  0.140991922702586       0.572287245931537      -0.312545860320581     
  0.257583328760622      -6.023342115872145E-003  0.348501946855667     
 -0.301238655308163      -0.304593787534347      -6.305300409766713E-002
 -0.332410253580342      -0.403121739842999      -0.240300283872354     
 -0.663784265171469      -0.773706318964280       0.166626289589438     
 -0.123925189771743       0.202254332442015      -0.703887492968583     
 -9.031721337602555E-002   1.06712045591521      -0.707161086621043     
 -0.569461381092337       -1.53986418863194       0.377482506935767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.42158762923653       -3.15189934877164       -32.2361118318079     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9053988288999       0.508856746650709       -23.0480616111064     
**************************************************
     Configuration num.    395
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.078356582232783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80853620531495      -0.196750703988451       0.178772353105222     
  2.416632333921108E-012   7.86396005597596       4.042999671994636E-002
 -1.131888857082527E-012  5.554405766353678E-012   7.92752759022643     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05570200294448        2.80937344248002        2.06383158096864     
   6.15629395510216        2.87073617302793        6.00884962088083     
   1.88888131613223        6.93814536116712        2.12342419961430     
   5.79882119163151        6.63676144831264        6.41990639954052     
   6.09248344454520        6.78156645282113        2.11379013693246     
   2.07140232891560        7.15937040115282        5.96455386602976     
   5.85576266848762        2.92371432802944        2.29392511240363     
   2.48790361253270        3.17424141713270        5.81507387782079     
   7.79016838589653       0.838108113531590        8.04172898969208     
   4.04982620866549       0.937481451795687        4.00964688246029     
   3.87991992631931       0.920826566702908       0.136867073099142     
  9.006111462659146E-002   1.01088990853689        3.93601639978887     
  0.122212512614559        4.96823519663717       6.430457374463965E-002
   3.96881566446258        5.01232251524265        4.01737206690783     
   3.91019044869495        4.85445281264494       0.177110002877500     
  0.172350571402347        4.97147496164916        3.87764097970380     
   7.73803822035811        1.14794440865284        2.02618619262236     
   3.97031907562242        1.13156003231566        6.06299630079613     
   4.03482099990313       0.876204200962122        2.10469370869927     
  7.252436273985954E-002  0.757230515259838        5.92734270039940     
   1.93153858504266       0.953906324302624       0.284968669604577     
   5.97135824526620        1.21683509152214        4.10369306450365     
   5.81055921896301        1.17473625068699       0.270529756712537     
   1.99708892015926       0.813844823631190        4.19969765310636     
   3.47064246419801        5.11791837726662        2.04306641891294     
   7.53514410426269        4.91847361590814        6.01910635888204     
  0.734791519660092        4.80344975494997        2.00254381861784     
   4.31715639281052        4.62258936936129        6.09064158914422     
   5.87968351263245        4.94558785565552       0.707032628247787     
   2.03516608762589        5.32632413861422        4.47301440817457     
   1.98266387238068        4.94973897881263        7.59605048196012     
   5.96008783721060        4.88125853009689        3.71299346559107     
   3.83579691386172        2.91766410073463       0.378721404038055     
  0.257056884245433        3.06486765034247        4.04092337741529     
   3.92586394248065        6.86722757764681        7.92560768652292     
  6.103042562858682E-002   6.95825311596948        3.68619594688333     
  8.350562683548245E-002   6.96592468068840       0.213149921072239     
   4.27033174769381        6.85940965474964        4.48968901617011     
   3.91032232400596        2.91746656922255        3.89833780925509     
  0.187993220255318        3.08229587710990        7.59184791665176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.913996034000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.865658829853198E-002 -5.280005776703370E-002 -5.988760724881843E-002
 -0.339460940402213      -0.123043981703864       0.319065398730866     
  0.822889432660105       0.501903929206164      -0.611693910984087     
  0.906031268658334       0.317235130501089      -0.937973489414478     
 -0.928700476015811       0.966607922651567       0.795923896212113     
 -0.170823364446202      -0.967468237256420        1.46268531462896     
  0.214445720897247      -0.422919177745585       -1.08958232227384     
  -1.95616440719814      -0.830102040598633        1.01283274624764     
  0.603105755929425        1.55207216672008       0.282948604301043     
 -0.237829539880546      -0.419315427116099        1.72708286176772     
  0.897563818813005        1.32259480488258      -0.191251009746676     
 -0.766595436229373        1.10219138531908       0.178777758749136     
  6.302050900459480E-002 -0.287358568452793      -0.736016415737698     
  0.737175679427884      -0.454389219312474      -0.242635550286534     
 -0.457343229182610       0.415362248885593       7.520802766252069E-002
 -0.912041484466476        1.05779124763401        1.50996333286478     
  0.121128165580441      -0.113577750203254        1.64100558270948     
  1.393312161823844E-002  4.588264795101191E-002  0.247460675730282     
 -0.579682329651084      -0.759465130151873      -0.159506434590857     
 -0.648256311808040       0.140097481911347      -0.357607291007368     
  7.432747989325250E-002 -0.160452704912102      -0.495370138345593     
 -4.428115374891129E-002 -0.376253941071806       6.153366116027461E-003
   1.12399078485745      -0.742863838371278      -0.861900404623209     
   1.43120315208716       0.712458879098014       -1.60182879168665     
  0.563046824930562      -9.463659142709976E-002   1.43174960032490     
 -0.239932752825557       0.375401300446341       0.858222930925045     
  -1.19295506896464       0.247062796129832      -0.651977897446904     
  0.576613671289257       0.336499454529586      -6.827275468651564E-003
  0.379981340875750      -0.852812120431009       -1.09596547407195     
  0.559227894562772       -1.02939527722534      -0.818677902894243     
   1.04931162317594       0.366910110489200      -0.452144622017564     
  0.214182535061419      -0.506722855685345       3.727184522458758E-002
  0.160480581038530       0.412739342966742      -0.308976369585803     
  0.266350036853269      -0.783480529693068       0.254772718972740     
 -3.454315121901659E-002 -0.733233684164884      -5.716666567572449E-002
 -0.624133195118649      -0.270783952043946      -0.162394501978663     
 -0.403597160436835      -0.489000966631479       8.836529037521668E-002
 -0.299950404045793       0.600827264979953      -0.718028019450696     
 -0.328738032171452       0.962846826868700      -0.535773276366744     
 -0.539439346605242      -0.964681696587110       0.223546251443054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.372435195465606       -7.77751599602499       -30.0837813379813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.1217182412857       0.534602818565450       -25.9757475962790     
**************************************************
     Configuration num.    396
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.078356582232783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80756645769902      -0.191721209680953       0.182814506931374     
  2.420134718542253E-012   7.87317293623764       3.883769073017272E-002
 -1.129349176104224E-012  5.551994206302678E-012   7.92477577773283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.06117569892386        2.80982406352999        2.06598405616498     
   6.14250253224056        2.88061094196883        6.00596220962407     
   1.88083165528911        6.94914487257782        2.11105722623467     
   5.82030727321194        6.65640085972361        6.40485675375214     
   6.08258062981759        6.81138716107110        2.12951676169371     
   2.07459700705900        7.17090729152814        5.96099713443426     
   5.82694066314465        2.91197788306677        2.31421218265368     
   2.47762660524754        3.17104544576116        5.82380825081434     
   7.78100721930106       0.857304610111915        8.03916966768604     
   4.06438413166682       0.933581946118464        4.02106661151811     
   3.85776582324315       0.924375915771226       0.145926653007645     
  9.933988701620100E-002   1.01579520807601        3.93819353533470     
  0.131722966535171        4.97846977158606       6.806776488993964E-002
   3.95623607570390        5.01978502631894        4.00348989444722     
   3.90526528822513        4.87224363131663       0.177484167240985     
  0.179989993203672        4.95939860740191        3.88909555500263     
   7.71750204683810        1.10276369308806        2.01096781575230     
   3.99750691217689        1.14158095395289        6.07484058404428     
   4.05960840378282       0.913683227922835        2.10266033921481     
  4.136524198878466E-002  0.751183527716885        5.93517330351652     
   1.92160529152885       0.957677814647537       0.251091720064646     
   5.95025396082900        1.24474492081954        4.09650748655264     
   5.77004012630012        1.20864195460764       0.331323631659736     
   2.03773292432986       0.816417416057063        4.22168837970489     
   3.45267473592190        5.14430484119594        2.02416929563375     
   7.58559280171692        4.93697495948546        6.02341084715929     
  0.742111255282946        4.80090853830869        2.02424485717621     
   4.27277411675809        4.66226470530700        6.07731198483916     
   5.95305868609929        4.97395676545848       0.696240801377771     
   2.01552516741948        5.36230291096615        4.45119250755979     
   2.02300174706357        4.93004274909984        7.56738189929917     
   5.96423360105302        4.91617458158438        3.70507285699619     
   3.82233362511895        2.95586623265638       0.366957289790134     
  0.247521939119044        3.08700965525033        4.06007007312248     
   3.87537117808119        6.89942820702093        7.89356278393011     
  9.606304571007611E-002   6.95427339391848        3.67976734684764     
  4.299751391882480E-002   6.94745427603634       0.215557138199301     
   4.31197731849527        6.86533747459924        4.45622182864003     
   3.92643692821274        2.94162566415403        3.88131277863862     
  0.176451760449222        3.02788301416973        7.62344684309919     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.675972202673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120478586205877      -8.211910837743440E-002 -8.738618045533364E-002
 -0.358924355278263      -1.095234501685523E-002  0.470887935550929     
  0.735630491368950       0.551730481083479      -0.595899742427810     
  0.709786094640041       0.194176703824931      -0.780826005728767     
 -0.841071334127175       0.895294130614949       0.770823971672317     
 -0.229978326256531       -1.04921937869173        1.49326390851322     
  0.425071916631664      -0.142448032811387       -1.35499487113817     
  -1.77051818662363      -0.805148878014238       0.852622910189494     
  0.347096247999253        1.17803463616094       0.382444857541061     
 -0.585118870833000      -0.295911423392050        1.51590281171750     
   1.28555511640204        1.56825012163302      -0.415556431249860     
 -0.716272573716520       0.982365637429998       0.238550630835177     
  0.404991920543865      -0.709727459829848      -0.788375681922813     
  0.749334977711101      -0.303927758191665      -0.175856284752657     
 -6.559606963480889E-002  0.571260675730555      -0.177625014369746     
  -1.04604515895342        1.71097439230504        1.17784254152008     
  0.260097743438319       1.118145253519613E-002   2.07134193991178     
 -2.092903733915389E-002  7.722932713153205E-002  0.194921976302735     
 -0.891098755355987      -0.822052904331270       8.624041687895409E-002
 -0.561338145576012       9.598852050749471E-002 -0.653757190514350     
 -6.731587710099136E-002 -0.199136677489847      -0.364591496373294     
  0.738511524241354      -0.533164722459594       0.120386579619170     
   1.50447871506484      -0.784290547241488       -1.12393151764826     
  0.796033216067466       0.830410614916114       -1.71562027144619     
  0.740390299943085      -0.151370893798745        1.66643526833676     
 -0.508099881526294       0.242412290387833        1.05662979276934     
  -1.13483000891036       0.229901448685957      -0.927098685936209     
  0.891114606379332       0.221783351821435      -0.117345351674524     
 -0.447585523021843      -0.955181449529642       -1.04317434856132     
  0.997085346392875       -1.20015601208785      -0.736462187100848     
  0.179194393677136       0.392957214472458      -0.161135416868249     
  0.186292661985520      -0.720020336191632       0.124806925460453     
  0.175067230821264      -1.091725055863151E-002 -0.214915695208465     
  0.265029794435704       -1.40828283121870       0.212401931223501     
  0.240522628358797      -0.911505547636553      -4.137207843146910E-003
 -0.817891639208107       6.500449546632090E-003 -6.945133416028447E-002
 -3.827176551541804E-002  2.099612959850377E-002 -2.387089410189475E-002
 -0.429976426276381       0.768115151642981      -0.675108608136013     
 -0.572113376847680       0.735360509082017      -0.286095724555158     
 -0.406105612209474      -0.186863630575371       6.582036027200572E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -9.514136184175187E-002  -8.36026854777871       -27.2448708161737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.1501763046632      -0.443574135208792       -27.8889658249848     
**************************************************
     Configuration num.    397
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.078356582232783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80750052680860      -0.184596098628789       0.186704228562129     
  2.421838501347651E-012   7.88097584512259       3.780308015695944E-002
 -1.127486442553025E-012  5.553465080586480E-012   7.92073769066529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.06730565471315        2.80938520441554        2.06756616563777     
   6.12685106815335        2.89140469748254        6.00329704481389     
   1.87515326724235        6.96032863400206        2.09553210099498     
   5.84483691640909        6.67579496010670        6.38651826521738     
   6.07115840852610        6.84405531429441        2.14692016154175     
   2.07791657393843        7.17834710075939        5.96038135894948     
   5.80024179433428        2.90065115881476        2.33032506992399     
   2.46258901055578        3.16545040594278        5.83379799102615     
   7.77403830198964       0.880249818169752        8.03640795488228     
   4.07768512527384       0.928467555010407        4.03480442938701     
   3.83849351550355       0.933175231018137       0.155186374601208     
  0.105219624384453        1.02333312713369        3.94077822558160     
  0.139682578773941        4.98475907535032       7.036294299904994E-002
   3.94562426670635        5.02594543446720        3.98953549156708     
   3.90127216119651        4.89242509404123       0.178459831771549     
  0.185531540287190        4.95010215496652        3.90313232699476     
   7.70590429282760        1.06390773400841        2.02713772862148     
   4.02242416707427        1.15787805836016        6.09006248854560     
   4.07140269181073       0.938584740998511        2.10230394288991     
  5.345116313419510E-003  0.747562108093095        5.93723352561825     
   1.90954077241319       0.955949277105746       0.211837280307620     
   5.94397868089633        1.26456219908848        4.08852022073101     
   5.75016145831910        1.22970239845615       0.375245120255178     
   2.09275821939800       0.827270842128763        4.21745310287744     
   3.44624664206380        5.16859990587061        2.02865214531083     
   7.62876907886752        4.95984301562280        6.03990116053053     
  0.731336589415372        4.79958328054999        2.03138814585762     
   4.24500696867412        4.70085462106537        6.06498651260299     
   6.01804856642419        4.98811513326093       0.676177495318782     
   2.01011159219610        5.37817951550768        4.41263374636339     
   2.06996289854524        4.91532210051815        7.53605857509404     
   5.97218313378040        4.94022115860675        3.70062850182742     
   3.80690632016503        2.99317458384010       0.352243639352395     
  0.242805027439513        3.08537519673132        4.08488773092587     
   3.82605500453791        6.91535054782366        7.85991695400036     
  0.119444253856472        6.94899582319432        3.67716661710636     
  6.796436641348690E-003   6.92466878646565       0.220338476418737     
   4.34832715692402        6.88389439151965        4.41471866616760     
   3.93659197173829        2.96911975259589        3.85891251317901     
  0.158430222583271        2.97017064973911        7.65550498178664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.564554340734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.192812751981203      -5.941241238237486E-002 -6.068875001713728E-002
 -0.377865170154770       5.191491576555026E-002  0.560497049128451     
  0.593489285933660       0.558109559925588      -0.556153212277603     
  0.490373377896096       0.117800729458654      -0.661427426289768     
 -0.745414903273783       0.724445698344901       0.665178837917321     
 -0.322541978803269       -1.06134909135926        1.30954487795120     
  0.672445827047098       0.122458068854851       -1.58475591200245     
  -1.49704408384652      -0.757181905301942       0.654871143061540     
  0.148823216210952       0.525595960063531       0.739503870157197     
 -0.754527979032247      -6.241849332151032E-002   1.17103348411968     
   1.65550729294098        1.52859010732599      -0.590070806556543     
 -0.446313957013385       0.760088791617160       0.241718725967009     
  0.678902717923520       -1.00471107477732      -0.873749920735794     
  0.893243685878426      -8.919382955340946E-002  1.205063036793331E-002
  0.357626028437833       0.719155874102651      -0.294253722823058     
  -1.14125468963791        1.94895086965804       0.751740019404412     
  0.396269797245937       6.239097464204591E-002   1.92135965717556     
 -2.849253865673683E-002  0.101565925180286       9.427402822578226E-003
  -1.07695742525914      -0.833045106463947       0.378401790978102     
 -0.380253362433709       4.930219894072945E-002 -0.783376475668524     
 -0.137218367997561      -0.194377710523795      -0.279576527341165     
   1.16713793227294      -0.608535820814613       0.304668353149858     
   1.54384513731588      -0.869709760067794       -1.31275810611203     
 -8.926553369126941E-002  0.749943396478230       -1.54244505385092     
  0.845941306871703      -0.232006639212862        1.41590392657222     
 -0.608088194712391       8.826078874220947E-002   1.09301422519365     
 -0.986890344158121       0.145807635694359      -0.968612999525870     
   1.02501113903996       7.663986979596994E-002 -0.193756472255610     
  -1.19366161298860      -0.956377449899947      -0.809275767481672     
   1.23833379001248       -1.14464530004506      -0.486870815928143     
 -0.796874247433759       0.441956758312359       7.088729550551029E-002
  9.797171347034811E-002 -0.872244970929437       0.249610679961866     
  0.231381487478729      -0.481977804812688      -9.167657146308050E-002
  0.270703328455569       -1.50212750993034       0.179760192190238     
  0.504817045913405      -0.755470438994710       0.114371864041904     
 -0.894059003289952       0.255102741033675       4.307509404098661E-002
  0.300928322024226       0.540152825353405      -0.118844932985854     
 -0.481133235671808       0.645615042950092      -0.556501389287813     
 -0.766186784227140       0.488986201717413      -1.058052681631568E-002
 -0.199676692766420       0.785962011772303      -0.107567110045689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.04144451352519       -7.38180864348179       -26.1679158197216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0007069802521       -2.44443011687886       -28.1572627735708     
**************************************************
     Configuration num.    398
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.081278469060137E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80820834481401      -0.169265949068493       0.190404117003690     
  2.425101979384411E-012   7.88841832167493       3.699776679044495E-002
 -1.125945601504783E-012  5.544515244470281E-012   7.91292535187585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.07564028371853        2.80806778292771        2.06783870626781     
   6.10447588276186        2.90795730918182        5.99953503394496     
   1.87095698330663        6.97716879742763        2.07049633830158     
   5.88259427727226        6.70301215080387        6.35563975294258     
   6.05180681404644        6.89405614273641        2.17100873913785     
   2.08297434050132        7.18050752300004        5.96193541455656     
   5.76932159036912        2.88847863735144        2.34153395303441     
   2.43585779286467        3.15628391683422        5.84837546196602     
   7.76702346303359       0.916717197431553        8.03368647610518     
   4.09320974775836       0.924218045871759        4.05597284776404     
   3.81851506793874       0.952262292397268       0.165259266429114     
  0.111763723132420        1.03476139181642        3.94694222976487     
  0.151418014034987        4.98802007848284       7.053392314718765E-002
   3.93262687268201        5.03444725688560        3.96760925197652     
   3.90042813357694        4.92586263422935       0.179104766501894     
  0.189087538425740        4.94217704700959        3.92368775573315     
   7.70644267298774        1.01874624883629        2.09449383138155     
   4.05453590499607        1.18674790459032        6.10325845169726     
   4.06716998440246       0.950663067385549        2.11415520525594     
   7.75569524395545       0.581512487103107        6.11190365629245     
   1.88803685252664       0.946834463323841       0.146061768298593     
   5.96345905454091        1.28170870773340        4.08909944113321     
   5.75886642874605        1.23535553122332       0.400048893100845     
   2.16774763823395       0.859754977814755        4.17566541934687     
   3.45982021957916        5.19840899069390        2.05988763869145     
   7.67396293002810        4.99201048738007        6.08477837131035     
  0.684987564716749        4.79656646163465        2.02067523739891     
   4.23154190017467        4.75260266322675        6.04035940420933     
   6.07939325764561        4.99104888244146       0.624783721851420     
   2.02737915089129        5.37002712429746        4.33848377439658     
   2.11701529770434        4.90328274825213        7.49514298895637     
   5.98504487805910        4.95235394912851        3.69641684554803     
   3.79040409066430        3.03366661348890       0.325879897390759     
  0.243409115745323        3.04379120584975        4.12352445077284     
   3.77059884639228        6.91894631764532        7.81133368884153     
  0.133861330697784        6.95129776627418        3.67292132967740     
   7.77418882088964        6.73641793997338       0.417933802733516     
   4.38795864045977        6.92125527811598        4.34250541719593     
   3.93249874588147        3.01217591479683        3.82564825725454     
  0.131189825726387        2.91392442227901        7.69694485332319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.699937216228     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322745031799786       4.600924184543170E-002 -6.917510985930722E-003
 -0.395265308833572       0.119728843541884       0.633002756040364     
  0.372300187409494       0.460787797273618      -0.485815610599780     
  0.178625081247124       4.839626747349579E-002 -0.525337351191668     
 -0.571925335232529       0.370246176485043       0.430061480762758     
 -0.467163483374465      -0.979468424412047       0.835729572195614     
  0.987964903681585       0.367858176887578       -1.79486449436738     
  -1.09394768863427      -0.638477859635179       0.396480662057801     
 -9.660908652621425E-002 -0.777723159987850        1.23923583388549     
 -0.451595454016887       0.486561082733242       0.727431299843978     
   2.02658252696814        1.26568552384668      -0.651967514378674     
 -0.154234956614320       0.420192557732143       0.239426595026878     
  0.697008067067903       -1.10783466528456      -0.887241393163209     
   1.39960743947021       0.185020311897392       0.443839703957332     
  0.866839334705532       0.701494038157368      -0.326274001751013     
  -1.12957765163181        1.61421866128580       0.292168623050058     
  0.584840236183298       0.198588334404721       0.886967848871739     
 -7.220664927882989E-002  7.598897846961450E-002 -0.198811560630164     
  -1.05455054167368      -0.759597066376299       0.341886520525843     
 -6.164517802069878E-002  4.710140827030260E-003 -0.424399060259590     
 -1.100128058690294E-002 -0.173434880845180      -0.206921571403293     
   1.05892436269901      -0.627050425415135       0.433169261192665     
   1.15268732399974      -0.917245758020083       -1.27059400021434     
  -1.37004656996288       0.380607840094013      -0.997677329092017     
  0.820645404584741      -0.311259780384850       0.482029485744916     
 -0.488390442514399      -8.096349502814394E-002  0.735685637943286     
 -0.632102912002295      -1.495330936178897E-002 -0.797003132967977     
  0.985224531693812      -0.128151623452093      -0.194779032364004     
  -1.96794398191510      -0.840042293947110      -0.379636331112126     
  0.961873967958274      -0.823937311395478       4.327392048247281E-002
  -1.73983012876182       0.558859108530857       0.290758987614803     
 -3.129875239790217E-002 -0.892544755394113       0.393294576657489     
  0.316765762136465      -0.981926115222396       8.269583505944575E-002
  0.358762511657350      -0.620409827891509       0.130188025150608     
  0.781144082828498      -0.250565095718732       0.332120576386089     
 -0.834212127120887       0.232938555190301       0.220339381875384     
  0.630758625102145       0.973497874619596      -0.200061335186680     
 -0.462752979190532       0.125669883531343      -0.250307155987786     
 -0.875988968709806       0.126390144988232       0.299498797069997     
  0.102452767877067        2.16347249507187      -0.309522824171519     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.97821604170000       -5.21379148039978       -28.3194727811858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0403686357140       -4.31678150230332       -26.7239876384315     
**************************************************
     Configuration num.    399
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.081278469060137E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82832059392442      -7.081862517618856E-002  0.129658136797697     
  2.296267942649189E-012   7.92523999483357       2.726578410253231E-002
 -9.405641279845066E-013  5.628949287895751E-012   7.86916393888965     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.08550920455790        2.82902624290880        2.03855667268106     
   5.98738676048248        3.04096875049924        5.94725868215083     
   1.89647573291033        7.08005734438309        1.89646890380092     
   6.07475413171597        6.85457539176534        6.04988579645268     
   5.93585005171252        7.15441755687026        2.22648879385421     
   2.06300061751259        7.12491976431168        5.96231736661707     
   5.68644854195730        2.87418197375909        2.20108946193938     
   2.23276008257836        3.07322992564730        5.90011958130846     
   7.77533834497742        1.06184747597999       0.154668964350208     
   4.11863995573136       0.998540345945458        4.16596530432499     
   3.87874034022617        1.10986800675173       0.136470910192678     
  0.168589945906998        1.05395100258328        4.02913013845953     
  0.168881846607436        4.97189177597840        7.88534451221968     
   4.03136022102648        5.10896463341526        3.90501342241989     
   3.96928431146132        5.11013656400814       9.253318395563827E-002
  0.154113039786011        5.00509603437257        3.99473025819990     
  0.163761715579518        1.10700763908534        1.97880273768191     
   4.10287689017939        1.29875668109285        6.03452765667268     
   3.81711030367263       0.800157232308396        2.08498477984677     
   7.63910272454917       0.802306308085547        6.10869001741972     
   1.94085753462194       0.972034537806361        7.62929953655498     
   5.99521140891026        1.22953022593232        4.11461821436505     
   5.80944091597680       0.988523526261500       0.243375553839307     
   2.04112696089366       0.991293357142175        3.83799449289528     
   3.77849721476355        5.27331753251725        1.91748986018913     
   7.75223656769996        5.12535874817498        6.01955061306636     
  0.336430820377775        4.76607634882571        2.00841377080842     
   4.39392070179950        4.90911359677172        5.86119688084005     
   5.74809647171107        4.89696719143232       0.216776538010180     
   2.05221948022705        5.12438605509128        4.12538044881270     
   2.02119736863825        5.10239589050250        7.47038509445898     
   6.02874780010486        4.75031484312369        3.76685134801901     
   3.82891523879108        3.05200815416346       0.210051865246498     
  0.374389953410959        3.08251895413671        4.34281523182703     
   3.87368496636002        7.05779018648943        7.71786025400671     
  1.247529266547130E-002   6.96141873154595        3.83428077273748     
   7.81502637591998        7.02901429957503       0.339545466670885     
   4.40359406888556        6.97109391450271        4.02814503546313     
   3.70153646910008        3.08121312506012        3.80043267344470     
  2.496703718902573E-002   3.12025456640958        7.75245819356937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.255143799543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.821335702033383       0.586832858317983       0.189379089467707     
  0.359486335844057       8.829685477542439E-002  0.368290089450655     
 -5.772619036911352E-002 -0.259597225944350       0.349308588812020     
 -0.647682856198338       0.175635895152591       0.338841105974056     
  0.612893529192128      -0.568256349627642      -0.903540505558792     
 -0.268802658297183      -0.418942087133158      -0.293993651994297     
  0.698043268490920       0.511443894789384      -0.739337944764993     
 -3.344956248878675E-002  0.268550952670060       0.117139437852628     
  0.839903131231672       0.213731611422789      -0.383798305482552     
  -2.87643954157038       0.103865582273011       -2.16661235840393     
   1.01381325363157       -1.12688974196026       -1.10120687392594     
  -1.49940344462498       0.551136413416947      -7.469949937469454E-002
  -1.68330924478818        1.26172373192075       0.192400509714947     
 -0.295654336225228       -1.52175320176358       0.612832818674286     
  -1.74361883970677      -0.459307409129632       -1.99457438282828     
 -5.081870129782090E-004 -0.315766362315213       -1.45785095884009     
 -0.155086769327413       0.512223419536613       0.665652353929946     
 -0.256213985229573       0.271559349603050       0.546009831152457     
  0.468998689905654       0.326175533696313      -0.123346353571228     
  0.585326341765022       0.154243213723463      -0.664188188758364     
 -0.296176567860139       0.605393693762822       0.544267457841519     
   1.04694930259214       0.168288137787806      -0.688405590793037     
  0.491952621707249       0.353209897073963       0.650827276073361     
   1.26352633731249      -0.659902159351718        1.17275325744763     
 -0.492742162393515       9.676594090882391E-002   1.96091728682511     
 -0.272442737173561       0.167416849913677       0.736747000332876     
  0.389523189554389       0.198701153343506      -0.140845668748439     
 -0.809247461685612       2.645434587906721E-002  0.149452429602352     
   3.46543575790361      -5.818070449134928E-002  0.437598694317760     
   1.03368817603452       0.845551609681718       0.322830630823139     
  0.513905101818664       9.871643546145356E-003  0.362933037375602     
 -0.352574119877968       3.451041805823763E-002  1.719143099292419E-002
 -0.182558764419624       0.613358542540721       0.424685329474891     
 -0.575191285822515       -1.08766832142943      -0.306768307651587     
  0.198211798781135      -0.327344666258967      -0.210913555275705     
 -0.267887909310817       0.778764456526436      -0.180099244962128     
 -7.014905706368779E-002  -1.32530403641151      -2.701579237586196E-002
 -0.140160825233764        1.04050445553624        1.09508131268217     
  0.880054717875895      -0.416388306949346       0.366722943587645     
 -5.177448043838825E-002  -1.43157379142488      -0.158810658675949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1281241141801       -27.4231166571520       -16.3243869960949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.08067834693278        4.86991105651944       -10.6265082152491     
**************************************************
     Configuration num.    400
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.081278469060137E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86428456890039       9.438114074068997E-003  5.768512994880927E-002
  2.291274240763828E-012   7.92847690200846       1.127168480749481E-002
 -8.814859634445640E-013  5.616971147876826E-012   7.85486957232403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04495454041065        2.90497112402021        2.00785304412700     
   5.94426601477786        3.15257613125233        5.91918051166030     
   1.91070101584252        7.12464415999791        1.79880307331152     
   6.16818770213296        6.95746446983679        5.85010690929870     
   5.90684821466922        7.26932561220883        2.17981590907904     
   2.04370459064395        7.03701835204089        5.94501089621954     
   5.72598554042571        2.91057101214360        2.00799596184715     
   2.09228813249406        3.01515067686405        5.92849679418409     
   7.85462149805028        1.13981673970294       0.137901233253098     
   4.00913677885390        1.10042864086200        4.13795948389594     
   4.00753486277270        1.17914937526391       4.588650229423812E-002
  0.148615184159131        1.08740266724773        4.09699996612670     
  6.992227422634545E-002   5.01961337240479        7.84298386587922     
   4.11501641493103        5.09309172208341        3.93044602336106     
   4.00933002020346        5.16923889196947        7.80607238514509     
  0.121689465987569        5.02709121151418        3.95895090627507     
  0.347503936733117        1.30156716205502        2.04073810884690     
   4.11070346080013        1.40801004984702        6.02217946574674     
   3.78321509139471       0.828566052528446        2.00044973288481     
   7.81410518119240        1.01208719716405        6.00318079186328     
   1.98672178188442        1.20229449866254        7.55910355091447     
   6.03962748088461        1.27521456005197        3.93779974392284     
   5.96573867983005       0.957244397641296       0.347127214802509     
   2.15690762342383       0.830797579206931        4.02315430883880     
   3.94704955883174        5.29306172946271        2.01686291205713     
   7.76194239382992        5.25400048294289        6.00422110953999     
  0.253742567891075        4.77884530328787        1.99574102930763     
   4.27466605535153        4.92596151524967        5.90313303670268     
   6.14964780116857        4.85165244704980       5.975199096159557E-002
   2.17436268358256        5.20237527282274        4.21865106719112     
   2.09042514665896        5.28423771541352        7.61628565642243     
   5.99779164981163        4.60120071910424        3.82106058967120     
   3.85640457086200        3.20126444797187       0.268093351716245     
  0.313876492336843        3.04363787591859        4.35184431928198     
   4.07764220796614        7.12167536469916        7.66083689826489     
   7.69603357605661        7.06872012935772        3.96230453707046     
  2.719340524739042E-002   6.93317843408973       0.194653413869113     
   4.31249052849995        7.07006021176990        4.17670519732987     
   3.76265619747405        2.99417630513857        3.90775628843206     
   7.83344260932095        3.01043331771606        7.71082276137466     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.347501519416     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227106929646090       0.943319643972368       0.224614411434947     
  0.723391385611425      -0.223722405084697      -5.716027488136122E-002
  0.376955065725034      -0.520413754264520       0.618244147044231     
  -1.16178533340375       0.613212984354506        1.02382105332449     
 -7.785797944601731E-002 -0.932502695691480      -0.346842491219669     
  3.310218375097096E-002  0.117972192545085      -0.180148022543154     
  0.663208901953956       0.896784246294988       6.110697853435729E-002
  0.162442852663601       0.881198743649838       0.252428800092578     
   1.42586513841928      -0.769950730937489       -1.04724235026510     
   1.03146299104430      -0.756970568340873       -1.17476980642821     
 -0.369969469301342       -1.08857170064427       0.120199982058128     
  7.680020026100609E-002  0.631114844998104       -2.02446829089850     
   2.43233332435840      -0.798113874538890        1.46321804025063     
  -1.31291983844857      -9.589636120641912E-002  0.599116167356350     
  0.943456811648423      -0.465078377050285        1.59884684305144     
  0.478844455808287      -0.700639009767552      -0.240206286447839     
 -0.829438583478704      -0.676607154545116       4.918553142079463E-002
  0.516687675311061       0.110968896363483      -0.540627543170757     
  0.386664794610030       0.582076180866904       0.457563513307355     
 -0.435956650721100      -0.887689329366188        1.34766994815520     
  0.427607053989512      -0.591294827802091       0.817046470549768     
 -0.272679427832523       0.210354838083822      -0.246484544165917     
 -0.880016099417447       0.676239565063271       9.431797979442878E-002
  -1.95853038936894      -0.139534143781017       0.390922398523348     
 -5.048831483096868E-002  0.164626789566433      -0.869545162545648     
  0.679705895025227      -0.215806508836476       -1.16255255700621     
  0.338375357741712       0.233682237666388      -0.133067638380859     
  5.537490612902164E-002 -3.771302348539315E-002 -8.018521959977992E-002
  -4.27971847259788       0.115843749728640       0.611128004113965     
  -1.16032723063299       0.299966559038787      -0.275830485899738     
 -0.168226031419594      -0.488954454388716       0.331422422269875     
  0.794124585883466       0.668641663466706       8.649092706764885E-002
  0.287763316397577      -0.701573811634712       2.766593435263299E-002
 -5.659479038299211E-002  0.450882994713488      -0.657562172207140     
 -8.291297224456540E-002  0.166717742946567      -0.204994682560825     
  0.387989350368509      -0.767523107836873      -0.660859334465421     
 -0.125813751198850        1.52948003817828       0.236724162383049     
  0.356412161156278      -0.676833571516063       0.140649845144358     
 -1.669224420343006E-002   1.38457587160176      -0.688401696364656     
  0.413776382595868       0.829853504238912       8.965381741782563E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.76734846697552       -23.8535234919526       -17.2450049485234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.33798530878405       -7.47710458743874       -2.43885602307705     
**************************************************
     Configuration num.    401
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.081278469060137E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87191629578505       2.269149190521299E-002  4.426145390556368E-002
  2.293651224102124E-012   7.92644138805490       6.397242761503780E-003
 -8.845143637386634E-013  5.612590840520426E-012   7.85126907493900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.03649339709773        2.92664947262629        2.00275176230473     
   5.94188681617166        3.16909227163938        5.91291671645096     
   1.91358776795098        7.12793887678030        1.78516473804601     
   6.17747612619339        6.97733250878575        5.81598491550339     
   5.90363110453513        7.28352305362275        2.16227173416725     
   2.04257583014856        7.01786742760755        5.93812842101655     
   5.73885103700916        2.92397114537409        1.96844265100156     
   2.06860009877077        3.00913356180416        5.93658851129284     
  5.926118712087001E-003   1.12001212080333       8.400192629287785E-002
   3.98565348021022        1.11819472507480        4.12041637524588     
   4.02885652191127        1.18457485802291       2.606486509101961E-002
  0.140837331959616        1.09903166361511        4.09927925076042     
  5.127339188397889E-002   5.02592648989758        7.83769982067563     
   4.12323997604214        5.08449668654475        3.93662220995296     
   4.02404809278123        5.17479205040587        7.77874137783598     
  0.119602364145356        5.02506930243413        3.94527264617866     
  0.352090324665728        1.32142602975813        2.09264434021664     
   4.13232303496802        1.43449304742104        5.98397025917024     
   3.79558281227547       0.865547662300288        2.00792339022455     
   7.83776319297033        1.02126292241592        6.00520477114942     
   1.99504341067127        1.23452818450578        7.58338873843556     
   6.06205920573535        1.29062133418582        3.88877470525670     
   6.02011319264974       0.986260879110269       0.379771183169731     
   2.13945720368836       0.787250153489623        4.09105963576326     
   3.97067742994767        5.30064932393701        2.01025178226422     
   7.77484229319830        5.27520786933598        6.00822313994317     
  0.255707264261484        4.78621368838600        1.96714064878621     
   4.22445163024377        4.93247285731006        5.93119039202347     
   6.18503428633642        4.84558232506361       5.108504764129199E-002
   2.18579908678886        5.24506860114344        4.23107935163218     
   2.07795724915218        5.29506774375982        7.66185960919620     
   6.02541238434680        4.59119715549664        3.82513599114980     
   3.86233826838772        3.19744220413558       0.288835387338564     
  0.276323340727579        3.01380911616205        4.31784452357870     
   4.10628782439366        7.12397067514821        7.63789848925280     
   7.67792938999457        7.09350718326851        3.93265560733941     
  3.071981628326328E-002   6.91056943156498       0.193404465307694     
   4.29523941827069        7.06258408042956        4.22486622023766     
   3.78839580358451        3.02591524698029        3.91092690016034     
   7.84473253439237        3.06198118035248        7.67751749995127     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.137217877702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.316858584077372       0.936178919050038       8.174617398412234E-002
  0.750381257777935      -0.302997152315966      -0.148014052729999     
  0.484627097878613      -0.478841595201894       0.724625601859749     
  -1.09191618103739       0.666661791464631        1.04086918134905     
 -0.155012299016823      -0.957992319581606      -0.226367689946329     
  4.371235954918002E-002  0.139571242341870      -3.994165318278931E-002
  0.662735147360114       0.916412092278774       0.270275517409603     
  0.122556936613661       0.888197377878404       0.206924782188411     
   1.70581761376370      -0.145372559861290      -0.757184309523123     
   1.41937099564744      -0.882194508483692       -1.47117129944529     
 -0.410514491609948       -1.00661272060628       0.387111915684476     
  4.438638401406195E-002  0.245393448629265       -2.00441892711487     
   3.68737512793588      -0.767038859405487        1.62461319604582     
  -1.32590359280493       7.330012837621408E-002  0.447459468922963     
  0.432695818566893      -0.503885432630849        2.53121628012650     
  0.466192097520290      -0.625228947571004      -0.188916318423455     
 -0.708195745142556      -0.747020730311226      -0.591692124071820     
  0.476349434522992       8.284157780769978E-002  1.992850136829964E-003
  0.272023063127601       0.423050995241524       0.417458114215278     
 -0.540808043312051      -0.894966516513800        1.24353813244549     
  0.661639289390271      -0.732236810093511       0.727806947737274     
 -0.774746164407979       0.152401711731443      -7.565589788555209E-002
  -1.67598166474316       0.572494287718207      -0.164124686362212     
  -1.64225625250509       9.549802579931378E-002  0.184490260419431     
  4.340416963476924E-002  0.229660783375768      -0.538052545891548     
  0.620655092950787      -0.196298710353956       -1.89032291699062     
  0.313467263114828       0.190724201489194       0.388643716358842     
  0.322377124669645      -0.301595296668440       -1.07469153207317     
  -5.63271757916111       0.136606237304539       0.600917465952558     
  -1.31039480528466      -1.481650240361058E-002 -0.460895354593126     
  0.275137709450881      -0.492851103638019       0.223546961909969     
  0.469309725354499       0.845198608178990       0.120530058518274     
  0.329100314701562      -0.459762641255822      -0.190306430553429     
  0.303292692296711        1.08455758209649      -0.339797112575612     
 -2.466747137859449E-002  0.230343291997244      -0.124496844739289     
  0.524370223551661       -1.02557796223335      -0.602381826701348     
 -0.216787779988121        2.14333528029482       0.318629827479247     
  0.396587786753531      -0.357047955426669      -6.428780059454139E-002
 -0.183514119254585        1.05291327460730      -0.691863742641462     
  0.553264921255786      -0.213845976817071       0.105885708812271     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.66142621544365       -21.2654698064983       -5.17586000839057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.24749464844774       -5.78637149303293       -2.55135948804515     
**************************************************
     Configuration num.    402
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.081278469060137E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87864838613313       3.363749012950303E-002  3.146424308301458E-002
  2.294632954305764E-012   7.92431934540280       2.558409363807529E-003
 -8.835409085026358E-013  5.615929158609012E-012   7.84643050048755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02887187822265        2.95100319861203        1.99802318627254     
   5.94104381393494        3.18130080674560        5.90724195003815     
   1.91721995386703        7.12985217238425        1.77470536378258     
   6.18197097091292        6.99790525122628        5.78470448758428     
   5.89771011871879        7.29471744678989        2.14460915807031     
   2.04061836379434        6.99934568458074        5.93104526606286     
   5.75242983416880        2.93947827636551        1.93001223623530     
   2.04431719364268        3.00430523267259        5.94406907261112     
  2.605487166126090E-002   1.10876875856000       8.629611376701234E-002
   3.96569961325026        1.13324515837533        4.09845825893636     
   4.04912088737631        1.18601682111420        7.85453150565550     
  0.133447021469878        1.11251750015002        4.09828425244681     
  3.919004069090794E-002   5.03067775917591        7.83237578672754     
   4.12686387678281        5.07483488678053        3.94319664276278     
   4.03928113261908        5.17910987093445        7.75664606712617     
  0.117145953115714        5.02338447104392        3.93050645318495     
  0.343933032534332        1.33489358517194        2.13641786692997     
   4.15834449907903        1.46255162437857        5.94443318343410     
   3.81122408135264       0.907559669126782        2.02170585229524     
   7.85128407617019        1.01825040629569        6.02317208760203     
   2.01080239757818        1.25983173128351        7.61647215089395     
   6.07244965833713        1.30613169055493        3.83745506234517     
   6.04719510550193        1.02562384134582       0.409969658747588     
   2.09557094034056       0.744017006332001        4.15906151539820     
   3.99670652922054        5.31191549258637        1.99707346480433     
   7.79494441418458        5.29218105117133        5.98729785714881     
  0.263284376490894        4.79418625727156        1.94140968823850     
   4.17787923633852        4.93223556798868        5.94405997905420     
   6.14847440542193        4.83938141042714       5.420102830070707E-002
   2.17631883655046        5.28664020796151        4.24124545243482     
   2.07102034387290        5.29903072825227        7.71322360444064     
   6.05913389749281        4.58965347476375        3.82986879780069     
   3.87043945310917        3.18426149018901       0.307559026968987     
  0.242642867914070        3.00134102397673        4.27720440474142     
   4.13556398936688        7.12711119317307        7.61457878868347     
   7.67093343368222        7.10311305577208        3.89442858119637     
  3.231030336216503E-002   6.91780249972629       0.196901401634828     
   4.28242054665097        7.04994472534135        4.27296992822740     
   3.81521190653617        3.07140442962561        3.90319004684709     
   7.86216914962681        3.11058355813966        7.64840897715809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.276399354534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387031623784826       0.871727379922506      -1.070951548691640E-002
  0.774812195197409      -0.298746893697421      -0.202766269005569     
  0.526705786428476      -0.440235050566268       0.841987549925641     
 -0.954411750958540       0.644211813941331        1.04109013308171     
 -0.172456012860175      -0.965812576863167      -0.136323579153002     
  6.396363548976780E-002  0.125812472224828       0.145952564815838     
  0.655595706346169        1.01179287372347       0.559465697078233     
  0.133169646485591       0.858015682101661       0.127914479803576     
   1.38274521209466       0.219516921821572      -0.325265525043570     
   1.27526349984092      -0.936659307351277       -1.56529249626190     
 -0.503713917315471      -0.854445972389363       0.476192850382989     
 -0.157454820451108      -0.313162979164315       -1.55574063407720     
   2.91284802932914      -0.657616953333037        1.46832142816153     
  -1.25236070190515       0.293608393614852       0.153773288221984     
  0.214260940223852      -0.534444195521834        3.40958741029849     
  0.466958394447519      -0.473784392094232      -0.142762870669499     
 -0.472632480157995      -0.722917607808831       -1.06383192612976     
  0.359811225765773      -1.167604969575066E-002  0.656058867158236     
  0.119941337079299       0.202842461658766       0.219953950169936     
 -0.579841711734542      -0.764651668605078       0.488909196579148     
  0.726873976479169      -0.778367606084333       0.585886411909528     
  -1.08943318623496       8.932146412100074E-002  8.978296376086919E-002
  -1.73028564798611       0.460121929810763      -0.421778556629921     
 -0.761022392494432       0.439725298487209      -6.090658894815286E-002
  3.866814746291435E-002  0.271134988085836      -0.142339479625500     
  0.516275234215008      -0.180534940213010       -1.83768295811375     
  0.223863978921187       0.188095317301053       0.754858560773069     
  0.405629094285309      -0.536703738829064       -1.85069457967363     
  -4.50082058408154       0.305760559685851       0.416348692791266     
  -1.11754734898888      -0.289422384322722      -0.723216087713851     
  0.389931315758097      -0.429045815356684       5.090534181351920E-002
 -6.871322792608182E-002  0.953566356746629       8.703477314755527E-002
  0.299619497160461      -0.170495756101191      -0.403304282093549     
  0.655743268057493        1.42292329944531      -2.198758191083974E-003
 -2.800488209421649E-002  0.204684270011686      -7.383336627318092E-002
  0.546351125023323       -1.01312815461888      -0.505830110351785     
 -0.292730833713196        2.21204700351785       0.313958818964139     
  0.350338428442740       1.909419526232582E-003 -0.307322144105669     
 -0.356331381510050       0.520150039172148      -0.653240005650661     
  0.607164956379610      -0.921862243402089       9.563709640995953E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.56325345065131       -22.8648562004000       -3.82336417453387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.28455754488693       -3.02362523157869       0.300887829929172     
**************************************************
     Configuration num.    403
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.080934652944019E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89456158774106       6.841320748012063E-002 -1.495329190114884E-002
  2.291603036320105E-012   7.91253249552873      -1.127923678101919E-002
 -8.594084424500710E-013  5.574274559098932E-012   7.83017859910685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.01817936385345        3.05472808144003        1.98344648993744     
   5.94813232417063        3.21855491479614        5.88036030517765     
   1.94181036341555        7.12354708108868        1.76387005330831     
   6.17233572951898        7.08324855413356        5.69344821991026     
   5.86819316960930        7.30388648772425        2.08752636140172     
   2.03179905312750        6.93467517134835        5.91225280960099     
   5.80502614983668        3.01579916126134        1.81009099306964     
   1.96626088873035        2.99755347428721        5.96528743454316     
  0.114274001926729        1.07476507382702       9.754105955265911E-002
   3.91426008184549        1.16386846504553        4.00485370002495     
   4.10507313134075        1.17442121006375        7.78178269172948     
  9.600769894429022E-002   1.14521786693623        4.06857780625612     
  2.479654049934630E-002   5.04049578121413       1.179869508975205E-002
   4.11216470084124        5.04518305754346        3.96199794465883     
   4.08059353773850        5.18082668261438        7.72923789360533     
  0.121103300332202        5.01437056866300        3.87508763706233     
  0.290878382983481        1.31902429639960        2.12187432178299     
   4.26208821298242        1.53468038309176        5.89756195208448     
   3.87472701688927        1.04004710191728        2.05565635929676     
   7.82741737833993       0.925519793969582        6.04414751068982     
   2.11868540358624        1.27067865446806        7.76041728723566     
   5.99569301599527        1.34031878874093        3.69006499485604     
   5.99688677456629        1.20227892489569       0.442619266106024     
   1.94292408749609       0.690988223132129        4.36327820729322     
   4.06742981378520        5.40420830106661        1.94496678674642     
  2.266218908183742E-003   5.27478838361612        5.79611284514428     
  0.303384151422544        4.85025175792787        1.92583457753502     
   4.06708719027174        4.88453255385324        5.82866227234950     
   5.78969595370467        4.84973501970287       8.828999310458352E-002
   2.05674926626569        5.38158126027542        4.18217674442428     
   2.05689951784586        5.26429919955098       5.160852953796246E-002
   6.11150920313021        4.68128195708943        3.83283740861468     
   3.90940387920520        3.13016784095899       0.319780267218130     
  0.229797233626671        3.09843743509615        4.15542841544007     
   4.21220912081483        7.15304260472014        7.50340008936853     
   7.70742398792900        7.06024505084794        3.73228843272083     
   7.87251780455152        7.15556258599941       0.233598730512064     
   4.26027484037754        7.05583826035900        4.38137871365229     
   3.84763052259979        3.19535921639201        3.79216279508616     
  6.794547513887639E-002   3.08723234948428        7.55418816137660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.882996154112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.453270995699935       0.343115595476424      -0.327606615209088     
  0.888678416685155      -0.151269240732073      -0.352224685548162     
  0.465411206243698      -0.396970634151055        1.15508226025248     
 -0.221656132788946       0.137620450148791       0.902143221108078     
  6.389354092844390E-002 -0.664571488146879      -0.199017883890929     
  0.147247049766928      -0.159658910213579       0.745179082594118     
  0.542423915748646        1.21080940410861        1.70995389076445     
  0.522630539012261       0.580643953405963       1.269917415216141E-002
 -0.732975982090068        1.27669461903876       0.675145595119132     
  0.993157744100021      -0.562776980232364       0.371475745850476     
 -0.912743484903760      -0.199510430174062       0.889931471076929     
 -0.951847930488551      -0.648225638362568      -0.670524832151880     
  0.251178431569979       0.554124641778466       0.147089421370768     
 -0.935383801633150        2.09358006423842       -1.57665520466889     
  -3.72525760370356       0.162367763152751        1.41966494927075     
  0.209391304854166       0.450608996381010      -0.118094158790644     
  0.301125011508477      -0.133860730778295      -0.674670011494179     
 -0.305022017225463      -0.349268798540157       0.242291600116249     
 -0.553751240743748      -0.654616635919638      -0.684770754831183     
 -0.339045389485129       0.286403657387065       -1.43130246052672     
 -0.656560947453398      -0.750786108073804      -6.723891890425099E-002
 -0.358854635007304       4.770193784154679E-002  0.548854105101913     
  0.941517206562517      -0.439777013167843       -1.22267802410320     
   1.48377014854078        1.57935923965769       -1.12620396645168     
 -0.322854083113234       0.362475735241243       0.468106677172723     
 -0.234808108779971      -0.144050644634648        1.21880958497149     
 -0.441949196709908       6.930223367328021E-002  0.582828962559042     
  3.886001052610905E-002 -0.501487383029377        1.17233241882096     
   5.42492233738340      -0.114638852230976      -0.230217451589141     
  0.682636033363229      -0.756512579445721       -1.16820884051948     
 -0.428607874090685      -0.252934867840606      -0.568299313388806     
  -1.28586692229516       0.545959754402542      -0.129617640083385     
 -0.294802204559132       0.578809700691884      -0.579705385504097     
  0.918417364667230      -0.722138802513601       0.382858061768958     
 -0.182008715999898      -0.513858230259676       1.252535478677322E-002
 -4.359977600728013E-002  0.340007419322834      -0.225690031110873     
 -0.175024085759602       -1.15328313055748       0.125381874637378     
 -0.417100804496944       0.351159248172123       -1.20214716003857     
 -0.700187548386287       -1.52250028509344      -0.466189623084172     
 -0.109944708028031      -0.172731033973754       0.238395763913482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.42248631927370       -20.7699211856584       -8.22073999440510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10350028201605        2.08597658298309        15.8792331490645     
**************************************************
     Configuration num.    404
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.080934652944019E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89799376238193       7.780238506541372E-002 -2.848728467296991E-002
  2.289860509781099E-012   7.90718347259157      -1.383692004821062E-002
 -8.575013611345045E-013  5.575077421254357E-012   7.82452094909162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02158792114042        3.08846767398742        1.97810172753293     
   5.95346935067611        3.22703463101321        5.86918552253205     
   1.95235956131922        7.11980407474169        1.76909546963628     
   6.16680978950209        7.10854161689203        5.67179369835772     
   5.85955232992964        7.29935407615355        2.07058860775154     
   2.02917092215938        6.91567455900549        5.90994592064458     
   5.82202171592783        3.04562940907163        1.78166538019531     
   1.94895487525798        2.99409958424072        5.96933097832351     
  0.139159171589511        1.07125307030125       0.104177242478553     
   3.90743660022224        1.16814863372506        3.97688639587353     
   4.11449295640146        1.16850916696351        7.76575057691086     
  8.062269201473395E-002   1.14662526166752        4.05538532428992     
  2.326025552425047E-002   5.04350165645647       2.151523975601094E-002
   4.10229963138757        5.04100955299315        3.96259420113085     
   4.07997930951086        5.17917617331823        7.73083099800732     
  0.123487049159154        5.01115364513626        3.85974841918497     
  0.282280858781966        1.30124329322819        2.08588582104718     
   4.28748356534795        1.54468511212852        5.90068208882286     
   3.88037137104700        1.06036822681430        2.04635973443949     
   7.80369177621967       0.896909795327540        6.00521117947302     
   2.13489723580736        1.24707272769963        7.80151300841287     
   5.95566119172794        1.34491128438800        3.67370678237863     
   5.98695703147709        1.24981125515824       0.413094111359890     
   1.94017845771601       0.721543149613472        4.38145631043383     
   4.07673690966045        5.43833214215069        1.93824402319169     
  2.659674865444062E-002   5.27860775696137        5.76610161478838     
  0.307281668508778        4.86744522629600        1.94384525946190     
   4.04370488179511        4.85251993787215        5.80431201064143     
   5.79109777894368        4.85477140267092       9.159851258316336E-002
   2.02728930936375        5.37741106575957        4.12909890630839     
   2.04803919561509        5.24511109860238       9.057224508949385E-002
   6.08482549251778        4.72766241929423        3.82543132103485     
   3.90898502155736        3.12708459186293       0.308679387339880     
  0.259741778944358        3.12261883794444        4.13700961386137     
   4.22469333928276        7.15825559609030        7.47161348116837     
   7.72329170463254        7.04750537300164        3.68587423837208     
   7.84572715809165        7.20163422675800       0.248613555187860     
   4.24469070262265        7.07756423552938        4.37786983278818     
   3.82860380278151        3.18818231932631        3.73908265674331     
  9.172261986017922E-002   3.06962393622778        7.53680673542649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.869556242666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.429741092463318       0.148576327472227      -0.371386332577426     
  0.881823092432250      -0.140335111059119      -0.340306322735054     
  0.437651603655552      -0.369625609494480        1.20890480691800     
 -0.257409934129889      -0.109230078396055       0.823252572849604     
  0.110855480183978      -0.523065028062301      -0.243973157636951     
  0.170089446622978      -0.110040579555015       0.494097337168660     
  0.437795353480813        1.08363104730088        1.89296418250979     
  0.738793765305569       0.469257384110943      -5.291619588575745E-002
  -1.03475165175558        1.68542753799939       6.982380283302671E-002
   1.04646512690211      -0.421141613612062       0.930077726321934     
  -1.05335447755073       9.857674783329873E-002   1.05221444774499     
 -0.767689250248967      -0.563255086790151      -0.789910051929979     
  0.243108286958532       0.474560031756572      -3.994430917975691E-002
 -0.957232233426710        2.08157613872110       -2.09335348044533     
  -3.90676643084458       6.135747421708723E-002   1.07110123005553     
 -0.206596654049467       0.724233826160798       5.832440166610319E-002
  0.324050792759438       0.129795494982001      -0.142288806744975     
 -0.481114681190268      -0.379929249577178      -0.246548893195997     
 -0.608898919690318      -0.819102277472620      -0.819795830120809     
 -4.125341216840461E-002  0.577489718722027      -0.959165548880379     
 -0.761496143745663      -0.739555036031328      -0.316193916894024     
  6.943395700299973E-002  9.122933481545868E-002  0.498799637103771     
   1.19922143328689      -0.635979750660192       -1.13216354557861     
   1.34366331178021        1.46858352370376       -1.05215639091951     
 -0.359781098770596       0.286248364708662       0.447631396273869     
 -0.344479478003547      -0.136352690129583        1.79623259724896     
 -0.633410478758437      -3.329451316504603E-002 -2.908975308442622E-003
 -2.135775763357749E-002 -0.380198479411785        1.77282262997318     
   5.54356742766620      -1.790301821041773E-003 -0.379010545421699     
   1.18971331383206      -0.542804300818145      -0.953460379902818     
 -0.316321811622253      -0.136152505911201      -0.730528102747319     
 -0.951579491212458       0.367394909045278      -5.966804451944933E-002
 -0.289969587466531       0.670823075294367      -0.518975017166957     
  0.634781248375926       -1.44036125480588       0.333021217458218     
 -0.171912096626091      -0.682363300276955       5.962597803106360E-002
 -0.151439296733853       0.800422642323002      -0.154769870079794     
 -0.146538924486825       -2.11604215712350       6.645093626035350E-002
 -0.512130547379217       5.470786598054875E-002  -1.19514214662386     
 -0.598047284807844       -1.21600418830072      -0.335431903362491     
 -0.208715664736394       0.225874927751650       0.349674572535528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2144264305808       -18.1240094345381       -2.87158745176536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59540953038276        1.71978737462951        16.5365417766532     
**************************************************
     Configuration num.    405
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.080934652944019E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90844675139574       0.113928734881512      -8.224344031205760E-002
  2.262402858208287E-012   7.88175744037414      -2.878017314054798E-002
 -7.366019155139252E-013  5.373866143218931E-012   7.79906886147510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04455003558251        3.22258291189362        1.94359616785747     
   5.99779245205943        3.24478419004677        5.82122118046393     
   2.00233002165810        7.09377962071673        1.81392863137283     
   6.13384625648747        7.19890902889538        5.59691539144658     
   5.82991805435776        7.25541518683761        1.97686859862259     
   2.02402910399282        6.84226032584776        5.89372549242252     
   5.89468936200250        3.18153512449801        1.70268824354771     
   1.92148342227874        2.98962301628106        5.97201968500963     
  0.201336379075329        1.08883654486196       0.124945306356552     
   3.90496834412234        1.18224128438950        3.88937722674461     
   4.12488009222379        1.14480476911086        7.72526189779538     
   7.90736048451906        1.24129813017377        3.89815050932593     
  1.961903557527043E-002   5.05471397182852       4.679737583853628E-002
   4.02983023070496        5.06859262371025        3.91189517765448     
   4.03594448409462        5.15328296469623      -3.500437315030103E-002
  0.123160478654414        5.00380227136966        3.81573159265843     
  0.280912556472919        1.27248887394256        1.99724271054007     
   4.30915019480166        1.53905858861271        5.83754081562270     
   3.82343192368519        1.01915769032665        1.91647590102433     
   7.74877884071504       0.906285421501489        5.78951064705416     
   2.12465050540064        1.05116777422950       3.486200367492068E-002
   5.87963797405312        1.37593450293930        3.68532694257762     
   6.08890914577020        1.33786180953924       0.163615870661204     
   2.04598742498934        1.02015947505689        4.31437741352989     
   4.05195260041485        5.57629757895277        1.94538808455605     
  7.302053453217264E-002   5.26554875475802        5.88600958911220     
  0.235532598008749        4.88752074988780        1.95768405403980     
   3.95022833138239        4.68179026605739        5.87682785085039     
   6.20430449570656        4.91990207853171       4.037971400587553E-002
   2.05760550070051        5.31405580922923        3.81842297542005     
   2.03846855133436        5.17109705293566       0.145507995004315     
   5.93678654823416        4.94156752076658        3.76988277030816     
   3.87793678014092        3.18186150464645       0.215478113971803     
  0.411765988271435        3.03264091155362        4.11534478376265     
   4.26011807690125        7.07240750007166        7.36550031448988     
   7.75825899655808        7.11184043657608        3.51344563266156     
   7.73790112174896        7.10601296245582       0.300675224167206     
   4.13363023910235        7.12227678991189        4.21168671009012     
   3.68699844052051        3.07867362682836        3.50978312575192     
  0.182345354033232        3.04420177641600        7.52028671042272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.558742051304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.371149691107769      -0.427510935120097      -0.725433142080743     
  0.540850774179810      -0.192082425080819      -0.219835518235032     
 -9.653461363956853E-002 -0.250568187965515       0.979035626223132     
 -0.823797298187939      -0.866222567176588       0.605437015275981     
  0.368232271740958      -0.135862883320534      -0.317389546797526     
  0.266579350941095       0.539798016014658      -0.481942973923818     
  4.323391829132180E-002 -0.146684238274955        1.35495066341368     
   1.43499274999480       0.232322631995892      -0.327144274433728     
  -2.56090063700092      -0.506174564685807       -1.64675151937257     
  0.925495694146901       0.212585969390640       0.434313531763166     
 -0.745430637306705       0.459800360328801       0.568719715829608     
   1.09067420180864      -0.468366284991728       -1.41086709794563     
   4.55146279493440       0.654097579715578      -0.334717698436696     
  -1.04597292190628       0.407482600131848      -0.582554348370481     
  0.284227446069581      -0.386523914130592       0.551935910232617     
  -1.10833193117725       0.493777293046265        1.91848940473782     
  0.129015392331929       0.655637826864962        1.01592488002667     
 -0.457738237539904      -0.302050329796770      -0.396215512168681     
  0.104395697064492      -0.714873025125387       0.271098882958372     
   1.03215374454609       0.864528066711867        1.16292791393055     
  0.366073944825875      -0.491219843754941       -1.09218989376418     
  0.940789040328713       0.131705757240303      -0.177764476205051     
 -0.292886936682745       1.110744261821154E-002 -7.998337711126204E-002
 -0.934527097462640      -0.622871085475804      -2.312307394462942E-002
  1.328653283703531E-002 -0.550235707470247      -0.259142491684915     
 -0.132234664393748      -1.124902313697141E-002 -0.554883063502564     
 -0.548113277147834      -0.714726650432387      -0.557085846029443     
 -5.857428425725540E-002  0.376470960912086      -0.976503956230997     
  -5.98472237301885      -0.334863454275878      -0.282572009323206     
  8.175606376689379E-002  0.148933910828432       0.337495967255906     
  0.893566263693247       0.486818888381911      -0.671459469377239     
   1.31318638697904      -0.327575993078103       0.270935794098770     
  0.322070515171497      -0.412726502408057       0.323814655462913     
 -0.853483285441416       0.735986292396610      -0.139024761277507     
 -0.115250236628459       0.366165293007460       0.242611715765076     
  3.178872318802836E-002  0.216908027228890       0.426265959095903     
  0.475695398017723       0.333850020365790      -0.563268521029894     
  5.500853982846447E-002 -0.723700011982644      -6.946752439693746E-003
   1.08395623301535        1.16457928455512       0.796773558493466     
 -0.219895099674586       9.591310896282573E-002  0.566359533587197     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.98349369190802       -27.6427886496309        2.44072395586450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.753461709245349       -1.66437060028794        10.5967554514354     
**************************************************
     Configuration num.    406
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.080934652944019E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90843454232401       0.123759703209510      -9.551619142820182E-002
  2.266984062762042E-012   7.87533333562032      -3.051579873037210E-002
 -7.066529756469129E-013  5.316967342544292E-012   7.79445353089221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04777539145301        3.25333913346109        1.92943460769962     
   6.01158378147374        3.24746200795931        5.81088437901555     
   2.01382447833362        7.08734907287015        1.83457899870579     
   6.12017228273250        7.21621627198414        5.58579340856425     
   5.82264169629817        7.23976668986879        1.95373111944267     
   2.02263779926468        6.82689948418396        5.89062579276680     
   5.91474509868339        3.21787980741780        1.69383971110450     
   1.92467005693379        2.98998793064180        5.97257326615607     
  0.201934315683077        1.09412627799373       0.123337850741463     
   3.91121201766951        1.18632731632564        3.87319760592066     
   4.11913678846174        1.14243187011991        7.72356278878884     
   7.89134203840586        1.24236853910236        3.85914008136381     
  3.514722261449638E-002   5.05769042648651       5.149299028925634E-002
   4.00328356312220        5.08113857181730        3.89388942530076     
   4.02754255555418        5.14272832729205      -1.305211492909556E-002
  0.115694482161626        5.00486213625569        3.81729796942666     
  0.284926432276163        1.29086823513434        2.01422515599610     
   4.29168224230257        1.52743226525455        5.79454891843464     
   3.79965682522862       0.985291895439530        1.88124773166242     
   7.76358220659527       0.944368245077519        5.75709226381673     
   2.12385395456814       0.986959393765791       1.134699335695224E-002
   5.89557335595794        1.38885866671043        3.68948758572697     
   6.12285712014927        1.35271362592849       9.149751933801147E-002
   2.06315138636729        1.09166401360684        4.29689643697178     
   4.03900918511883        5.60462367282744        1.95208891109402     
  7.733951013914321E-002   5.25952919458876        5.93021528705309     
  0.196449603277866        4.86919175978585        1.93277725772924     
   3.91835082430987        4.64742615811559        5.89081177715045     
   6.20393725671801        4.94365930194982       1.483484444431613E-002
   2.08498231741846        5.29238866997129        3.74303439630687     
   2.06317580614818        5.16324213661731       0.132687632439490     
   5.92983241830019        4.98958158683059        3.76297992178643     
   3.87805475737359        3.19710102618965       0.196858107691201     
  0.434529769109418        2.99753929819896        4.11212104466243     
   4.26189987000340        7.04457225816108        7.35577598218973     
   7.76351587140148        7.15102087337152        3.48487745569985     
   7.72664621893852        7.06215918522127       0.302401985953160     
   4.09726114176203        7.10394483420454        4.16020308829074     
   3.66672126087399        3.08230870358769        3.47174447127718     
  0.201741163279411        3.05267698750861        7.53786082835221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.395958481302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.617140617628545      -0.573774854039870      -0.738751867509462     
  0.350413065449908      -0.193296751198518      -0.192927701709779     
 -0.258104199795027      -0.170408934866853       0.827940365656066     
 -0.759744913785710      -0.772432453323272       0.592451849252436     
  0.415777468853918      -9.156031103953158E-002 -0.304345803169883     
  0.352491783086319       0.659976700526622      -0.512482220886683     
  7.547665821729770E-002 -0.306384266513800        1.19539550286914     
   1.44567043242082       0.148274903157693      -0.378770932045140     
  -2.34836885596174      -0.664085446809577       -1.31901797380947     
  0.707757970776776       0.325792345291651       0.130057465366630     
 -0.522538861946603       0.476014963343312       2.877487521491754E-002
   1.37741487658924      -0.168499209489508       -1.05545614000651     
   3.82629941382983       0.164376607343505      -0.142989155127236     
 -0.367967915024699       3.355708135258201E-002 -0.163862235507709     
  0.561975089440410      -0.111130440148443       4.855148716078523E-003
 -0.811499013464704       0.355489221953195        1.59587031674747     
  0.131154360773368       0.571376145745044       0.345107533639505     
 -0.261448007899115      -0.258324396429529       2.829917338601664E-002
  0.330885062998624      -0.479533354318514       0.726543168063536     
  0.877653962114946       0.557907528950270        1.20999030948875     
  0.325941210831274      -0.400985940542992       -1.11000633411980     
  0.714418763747354       8.817685027462316E-002 -0.326358124190867     
 -0.802256783809583       8.886812748501537E-002  0.129497777901659     
  -1.07780717997248       -1.10062627724356      -2.619039923522901E-003
  0.111147024966361      -0.675188273165466      -0.500974150069930     
 -3.606229642220209E-002  7.094984506323436E-002  -1.52743408328239     
 -0.457846274953069      -0.784282583418703       0.444769329817862     
  1.616747458993547E-002  0.520583636343232       -1.32224910589536     
  -5.57835125075840      -0.452637252772066      -0.299515661669267     
 -0.787355332340357       0.206065170783244       0.557273512116441     
  0.429218336955671       0.574037937506136      -0.478404474419240     
   1.21106588899980      -0.427248273039139       0.330014595304931     
  0.367644124596044      -0.908257791700877       0.549055992279121     
  -1.09667161962259        1.49060609682959      -0.178999858002978     
 -7.009562840171971E-002  0.622696359962472       0.205139168458553     
  0.107175801480822      -0.359818250624973       0.457156477039905     
  0.568257243271513        1.35313881888717      -0.566225220836181     
  0.178230169452445      -0.333851018276699       0.252276554465732     
   1.56299225488091        1.02390066528233       0.976190253003729     
 -0.189166512183075      -9.790662696414626E-002  0.542759834592427     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.53902301157204       -23.3852929550782        6.33499582303095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.59171457201781       -3.06872615387585        11.3453125256621     
**************************************************
     Configuration num.    407
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.080934652944019E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89992162374196       0.171539086928355      -0.138726265081980     
  2.267282192872033E-012   7.84690409427888      -2.766595882450713E-002
 -7.090526282318492E-013  5.315607240852824E-012   7.77859228968985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.03031400133472        3.35581123837561        1.86630962294208     
   6.08254156753959        3.25729517143016        5.78189599979842     
   2.04845677696338        7.05245797731024        1.93993909718578     
   6.04798564462760        7.27646374819578        5.57873564819450     
   5.79422671490926        7.18071039710871        1.85641512314729     
   2.03655030761110        6.77850008453381        5.88025202229706     
   5.99648802791575        3.36103267294783        1.71326117545122     
   1.97299115322479        2.99499013065073        5.97716535289099     
  0.149995664536488        1.10245453385183       9.557842351281932E-002
   3.94698787213205        1.21740574993518        3.80890046373455     
   4.07332610899448        1.15281829283616      -5.637579894738975E-002
   7.86348577932352        1.26170762502011        3.72031887955111     
  0.140517240754514        5.06740219813986       7.476413910115803E-002
   3.88822767387273        5.12901513002116        3.84413055558720     
   4.01036199735505        5.10411519292484       7.098038710011025E-002
  6.835633425597459E-002   5.01051650416733        3.85980521268041     
  0.345897453066149        1.42259325422890        2.02313978710811     
   4.18423114662256        1.44788529079866        5.71331575676767     
   3.76679118631028       0.833069627274683        1.88816108001687     
  2.268071394828777E-002   1.00213723995154        5.90859861535636     
   2.13647149690415       0.720738988533135        7.57700583607328     
   5.98122926847027        1.45431839186893        3.66014575915348     
   6.08415261840355        1.42876301044443        7.66665326510568     
   2.01584142565660        1.16928902230233        4.20942865964426     
   4.00194661249309        5.60507666586946        1.92075174772107     
  0.115747891482240        5.26554456644637        5.85089488545656     
   7.84960810755828        4.87199747669349        1.83115996324875     
   3.77664689558734        4.61059853023381        5.75933248464461     
   5.78357550021192        4.96378032274032        7.63717952049974     
   1.98096068258176        5.20778127150063        3.54445985664768     
   2.07831595470859        5.22592428222922       5.607891846467006E-002
   6.02508046371862        5.13641204242954        3.84410788917734     
   3.92176054825050        3.10229671426659       0.220947731027469     
  0.352311920825551        3.10518951133900        4.09543129454091     
   4.26290684919050        7.03214846185737        7.35110682672953     
   7.77661281469787        7.20943485551091        3.48250772272853     
   7.75142151246750        7.15536259053560       0.262201852431458     
   3.99329763732252        7.03979517158048        4.02952387254347     
   3.82397927031919        3.22083727923394        3.46678918639162     
  0.291670407373677        3.06473170366419        7.66873301672167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.719505824254     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.190756813068860       -1.21853213110404       0.428186827220579     
 -0.245080463739298      -8.376736162965719E-002 -0.336270538085340     
 -0.967387151013402       0.598830248118816      -3.778258412778617E-002
 -5.480544356007468E-002 -0.382725123192206       0.526012461571380     
  0.746894306024947       4.283436272873827E-005 -9.155655590922895E-002
  0.438124782324002        1.07670102205746      -0.636334362055259     
 -0.190500225902557       -1.00893056394669       0.840875147263600     
  0.566115573474130      -0.564820846373159      -0.801975880473795     
 -0.116123830382741      -0.778656777671189      -0.271315252023439     
 -0.540322128487592       0.575857211649579       0.347049626264860     
 -0.448458177879855      -0.177317269670795      -0.488699305002540     
   2.98446641021041        1.56279223623195        1.20520785873806     
  -1.48764805714525       6.724515069707288E-002 -0.717721116276474     
   1.59712115751664       -1.00022665010198       0.394795912360187     
  -1.93402373635158       7.274801724631483E-002  -2.40853609938705     
 -0.508502737384945       0.493922939817969       0.869782775602871     
 -0.315736003876124      -0.178182189647181      -0.618187275467676     
  0.511736734603048       0.175119813516419       0.978180974884837     
  0.667190712808887       0.579143919440429      -0.439104936851910     
 -0.519919698796983      -0.505322098395452      -0.728201068308723     
 -0.535421442167459       0.701808803933850       0.299845807927654     
  -1.11601541966976      -0.120552074883692      -0.365220229639390     
 -0.595847002089120       0.145818698527537       0.751162106675301     
  8.093794393941528E-002 -0.917653154030669      -0.484871005731258     
  0.382371986115249      -0.635258065861906      -5.840648993316661E-002
 -0.101240069047432       7.328681554547826E-003  0.146657959339477     
 -0.143850210036451       0.414384563250384      -0.302763223975052     
  0.196265186135224       0.878289209164216       0.301988545641260     
   4.38902744383605      -0.242256980349753      -0.341156485936260     
  0.230258104752033       0.277643183182094       0.614263512689098     
  -1.13151354361362       0.138206035636326       0.309473958035289     
  -1.36136131367964      -0.309827982478357       0.187807949095637     
 -0.480630161911783       0.161866813293786       0.428946838581869     
 -0.757385670700819      -1.770798787663112E-002  0.259515408813070     
  3.643976987546951E-002  0.131702773652006       0.141089968607964     
  2.083308266121003E-002 -0.787390082255187      -3.397486680437185E-002
  0.207988493335485       0.306260538959892      -0.351985325595794     
  0.268061729847521        1.17685307182731       0.629093304853344     
  0.653470267046981      -0.885482047539112      -0.127924258384589     
 -0.231064175836356       0.279484153037303      -1.990138248897818E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.8499839900214       -9.85848489630570        9.11475771998124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.55536996973013        2.55978742545033        7.44836875007015     
**************************************************
     Configuration num.    408
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.076142697602011E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89718245576380       0.180892975738408      -0.146285770891914     
  2.265994277628932E-012   7.84115873254599      -2.446907680345307E-002
 -7.141789705001204E-013  5.318737185643493E-012   7.77406161413374     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02087151823995        3.37324890262115        1.85285048461593     
   6.09999862081811        3.25658097112729        5.77530263447765     
   2.05043406681692        7.04780067252496        1.96799889309703     
   6.03082960237985        7.28749842362876        5.58553085392272     
   5.78926732162139        7.16592407383882        1.83584255604241     
   2.04581963819125        6.77322537229256        5.87650516902465     
   6.01445715958708        3.38768443800811        1.72979964117865     
   1.98913355695161        2.99380588394668        5.97364474930634     
  0.132626357325149        1.10074799222066       8.638446664864924E-002
   3.95355964564708        1.22608880203458        3.79545021283804     
   4.06026510848611        1.15433810238400      -5.360731097782660E-002
   7.87536352894983        1.27411219461592        3.69500483137053     
  0.159784169777518        5.07020184390602       7.618060854386222E-002
   3.86859725268381        5.13344263298230        3.83746846834405     
   4.00251872221826        5.09288774490397       8.037897800004355E-002
  5.455550477348760E-002   5.01371616455302        3.87706259353918     
  0.359633354807406        1.45375416631513        1.98183397718702     
   4.16531050057339        1.42426111491398        5.73192735118306     
   3.78578533799753       0.809309352125611        1.90465993243197     
  5.896307979556695E-002   1.03809712284601        5.92154958088085     
   2.12713311763109       0.672141422231627        7.51586925924314     
   5.96846083575822        1.45987316471371        3.63798170161750     
   6.04031390015737        1.44930546489193        7.64142634137625     
   1.99559047226149        1.13614558521899        4.17199885744777     
   4.00559137064387        5.58067333483104        1.90129897371437     
  0.126589629389547        5.27073832888806        5.79750575170604     
   7.77674608523128        4.84111728135432        1.84922472544523     
   3.75151831960040        4.63467994863170        5.70779065343000     
   5.77974021295978        4.95641360220026        7.58916755390957     
   1.93094215324041        5.19651073415351        3.52363220431069     
   2.03194389559496        5.25325754366115       5.027787006594845E-002
   6.03262788526599        5.15987010131245        3.87553755886989     
   3.91903879814408        3.06508429524881       0.249480519705543     
  0.292130482593628        3.16020994773561        4.09078887955478     
   4.26173231084532        7.04708553818024        7.35655109273091     
   7.78326152989390        7.18480281215018        3.48902666073880     
   7.77180631211114        7.22466034583019       0.248033742830051     
   3.97929239370609        7.06696350846444        4.03015788250065     
   3.90521740974052        3.24219219806668        3.47715681905638     
  0.313091508004534        3.07434646648548        7.70144443123853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.420198779793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.412588814429165E-002  -1.24591880054069       0.641047209966396     
 -0.356824501173973      -7.844248703391342E-002 -0.378922600355132     
 -0.975605468624216       0.756281196563038      -0.242088938054898     
  2.145979789981822E-002 -0.359997957686775       0.451364201126124     
  0.846309178281803       2.824889741763466E-002 -1.477885155403682E-002
  0.443741782178110        1.03615475712146      -0.796069622215060     
 -0.632184106870941       -1.40061438961099       0.681363814445808     
  0.365494288216330      -0.679054772294098      -0.797388313161316     
  0.150121459558759      -0.390539356459330      -0.309625867018672     
 -0.592237870102089       0.633273565862478       0.779664268289302     
 -0.640372010220477      -0.523583131111784      -0.433055209983927     
   2.54871156333321        1.39058385710227        1.03008246798083     
  -2.64680967457372       0.197318290922173      -0.665872939385591     
   1.67041829511014      -0.555087153531960      -4.223331292950503E-002
  -2.05053830652854       0.142438998083830       -2.88275565970285     
 -0.771988687626728       0.847634201158456       0.282300364664302     
 -0.430778030469314      -0.379374345376860       0.157840474918788     
  0.474322241456011       0.379481167636791       0.615725633837295     
  0.527980725039147       0.626593134665475      -0.933699614385822     
 -0.804108395287154      -0.518816060347950       -1.15257210663851     
 -0.486176413829484        1.11428703686465       0.846133096238725     
 -0.746534990991770      -0.301559035665363      -0.243589261475770     
  7.731339862971624E-002  0.148182338963306       0.745658979841910     
  0.291961920440897      -0.498250163885417      -0.519751744525897     
  0.312104331461012      -0.484637377736106       0.510628738855698     
  3.006584558322246E-002  9.253843237569158E-002   1.36785385886379     
  0.418885831492305        1.07637752033314      -0.997427682268176     
  9.151990693442116E-002  0.672747664648031        1.02150214241570     
   3.79818934312665      -0.142998104154780      -0.215983960389135     
   1.11616933336355       0.246210664598407       0.543742327940389     
  0.561085230037666      -4.446039039993800E-003  0.435267101512866     
  -1.75819193408111      -0.222595453247029       0.159890978527261     
 -0.645210403146708       0.860465969969925       0.308536168123820     
 -0.391595060987636       -1.33159428961231       0.491128076588678     
  0.123042548111490      -0.334550596661946       0.204250038690563     
 -6.265927065691419E-002  3.366636986199236E-002 -0.170747519337015     
 -1.457258400615549E-002 -0.803701656450900      -0.227979672282387     
  0.231245647495919       0.579163013815693       0.456422030368626     
  0.159437333840169       -1.01814414755238      -0.359196268912936     
 -0.185929056784362       0.405507906628641      -0.329651277972222     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6257674326939       0.414059383414481        17.1250522206369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.93298821216748        3.73616548356211        6.96713075008762     
**************************************************
     Configuration num.    409
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.076142697602011E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89926487098006       0.230153079017238      -0.190718967097370     
  2.261285202706890E-012   7.82742671612072       1.180051611641326E-002
 -7.057190863643833E-013  5.321287316599990E-012   7.77004625639694     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.97798020024695        3.41223611654070        1.83177205140053     
   6.19679311622673        3.25447581910012        5.74060069101413     
   2.03728404272033        7.08728499529101        2.13828134706190     
   5.96415787547432        7.32989264800064        5.68475534494761     
   5.82708488629796        7.10038282758466        1.73870959186010     
   2.13917319252049        6.80191437393827        5.85419789459092     
   6.07095766882946        3.43370446001137        1.86883562871721     
   2.09845458060214        2.94696745385711        5.94004149379106     
  4.800874874989273E-002   1.10963485296895       2.224132774056223E-002
   3.97087054776102        1.29792153873141        3.77787685649435     
   3.96530289965064        1.14538744988160      -4.476368970735541E-002
  0.106557801745366        1.15229923746840        3.79182521087604     
  0.129542207397585        5.11202600074815       8.379512479115830E-002
   3.87222842353539        5.13536674040067        3.82555571993349     
   3.94481656078085        5.04809631914187      -9.071420188428960E-003
   7.84639914554768        5.31805220790595        3.78792375459280     
  0.315758856352518        1.56126306009716        1.92601869763966     
   4.14509439666915        1.42926704073061        5.78280097547046     
   3.94434814196138       0.813278199072499        1.84440047430724     
  2.119378831319925E-002   1.12217675670721        5.76850631916387     
   2.02175574149742       0.787354256631094        7.54030293957587     
   5.92996048448618        1.35720000471755        3.47964048528618     
   5.97587789545398        1.58913609777545      -4.174793766029684E-002
   2.02519193622116       0.924431692481549        3.86401292311469     
   4.11988520836736        5.37357340164368        1.96074304641720     
  0.248291164934407        5.36133401221255        5.99856030250057     
   7.70286815602702        5.11813648994172        1.77942058797310     
   3.64432803451281        4.85938912132268        5.83830521522412     
   6.20541335560847        4.97387301505903        7.42610431883946     
   1.95130782999206        5.13709878897165        3.55899895772636     
   2.13929409146309        5.37717565001322       0.222491927325947     
   5.78480152534091        5.28279374845686        4.09606195921859     
   3.73322677054804        3.12608591573473       0.411288377295923     
   7.82259170028563        3.23153475499717        4.02826746229368     
   4.30268910448051        6.98225844776814        7.47389194698651     
   7.79279906963297        7.26177468243412        3.46847515182474     
   7.85327996374531        7.19656978073457       0.167708615691366     
   3.92637277469801        7.11304137884752        4.17827927806511     
   4.22235655132772        3.20104363841352        3.49185849858087     
  0.423907185722677        3.16480032839504        7.69813256683229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.107680378966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.354805736128422      -0.897149851188910        1.23771610334410     
  -1.04197643248633      -0.105110951415303      -6.497319052857452E-002
 -0.335042548679824       0.157490140862760       -1.11878535606999     
  0.267842014536453      -0.309139603348898      -0.328451214245171     
  0.792113795622587       0.306957680528631       0.573965787748865     
 -0.119825623541861        1.27073752502256      -8.178623067349884E-002
 -0.614512996672593       -1.17926260231460      -0.199589069501877     
 -0.446734998188196      -0.220029636686041      -0.541489336493885     
  0.759179008205814      -8.091900033333162E-003  0.210063147840346     
  0.606133251533937      -0.865689349812937      -2.972586889670845E-002
  0.350572077220744       0.640716659596684      -3.326943216555295E-002
  -1.33066619682471      -0.916359109232293        1.00867796915750     
  0.351165774276620      -0.412170924617135      -1.920106491439053E-002
   1.70877219834023      -0.546757067130232        1.65208851530591     
   2.23595043479489       0.549513569192263      -0.262616074103061     
  0.125941942568493      -0.268086738478797      -0.140846886111184     
 -0.364035839063348      -0.487403763168583      -0.247492061701174     
 -5.723891645064078E-002  0.496156647951727      -0.703137944798026     
 -0.508166444166429       0.318135517926307       0.597571838464674     
 -0.399053424392090      -0.971905897055555       0.887718726397633     
  0.409046591215979       0.305290407924304       0.230586218528481     
  0.920724601192485      -0.372520760402063       0.263951652553266     
 -4.935092932663911E-003 -0.247718309909598       0.210945597110701     
 -8.113539195045393E-002   1.11763009159841       0.755245719257450     
  0.287408730994743       0.225810282247507       -1.09322155366496     
 -0.110832855126574      -0.291272099797503       -2.31446606555650     
  0.200777788631833      -2.152912889457340E-002   1.51087957605763     
  0.132758344711745      -0.576409307490358      -0.692175098844848     
  -2.58952974373518      -3.475168237746225E-002  0.363339673784265     
 -0.847628730474570      -0.328963722155289       0.667909840440349     
  -1.70455357433993       3.035762806740338E-002  0.393575509534789     
   1.76499083206195       5.451994875385775E-003  3.538979335181268E-002
  0.706741313967202      -0.609334641829385       -1.14009390662315     
   1.00146870029392        2.43288013227992      -0.742130787050728     
  0.164077454231786       0.610585066166431      -0.199036235835246     
  0.186877907545766      -0.167681679413378      -3.092277949766348E-002
 -0.592299933161645        1.84694614807316      -1.549196069655001E-002
 -2.846356839695022E-002 -0.320884162813440      -0.274974187706205     
  -1.36913192284345       0.619619040244028       0.304724261781860     
 -6.924278996045591E-002 -0.778397502371409      -0.628803039308898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.01989532179223        7.49033949262276        19.7164703951332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8116739397519       -5.80606916702642        4.33927722093036     
**************************************************
     Configuration num.    410
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.076142697602011E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89955606485026       0.237320035252929      -0.199967518325190     
  2.252809996470376E-012   7.82748837013312       1.552759739912216E-002
 -7.073174090575406E-013  5.324087423119991E-012   7.77357071126316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.97170524602500        3.40760681909558        1.83804328671813     
   6.20566347504185        3.25587324671174        5.73420102179922     
   2.02866265898937        7.09854140755607        2.16031772918743     
   5.95748933780292        7.33168756381872        5.69962139748330     
   5.84134209842802        7.09260473093052        1.72372477711667     
   2.15737777283521        6.81830660522119        5.84936761274712     
   6.06863200764876        3.42294203777910        1.89028733908493     
   2.11327207658721        2.93394437844939        5.93070756386461     
  3.884347060298673E-002   1.11402075441924       9.942006140943486E-003
   3.97336918986567        1.30728386734687        3.77749820496882     
   3.94434243499289        1.14403803750045      -4.688244517583195E-002
  0.121283221288665        1.16132177019658        3.79224698532550     
  0.112716826785375        5.11446813782930       8.166299414263549E-002
   3.89077139532072        5.13197696312322        3.83073520803310     
   3.94743385400527        5.04654105390246      -4.188231633519710E-002
   7.82383314402767        5.33977658745195        3.79699346077106     
  0.292134595605044        1.55442594458149        1.93635323221136     
   4.14570534874966        1.45558422764466        5.74634608085423     
   3.95400672561472       0.829932674833181        1.83835497327281     
   7.87990221066553        1.33119086941910        5.55147717794639     
   2.01658971893566       0.853314257748378        7.58842649256627     
   5.97101130129814        1.30815791214609        3.45664777005190     
   5.98380161070362        1.60051338156400       2.896474513712574E-003
   2.05381023785727       0.922292612694508        3.82853645456494     
   4.14748116311156        5.34507767611966        1.95691801303192     
  0.266409988414928        5.37179198087101        6.01860784749781     
   7.74190051411171        5.22305776243740        1.78600393955091     
   3.63179512265074        4.88770815587482        5.89222949513957     
   6.20730326379625        4.98621072866887        7.43792841601681     
   1.94855226410963        5.11300903710776        3.59088472589125     
   2.15105035595864        5.39977457945642       0.280320958907318     
   5.76518347638258        5.31171072149360        4.12737850600691     
   3.70045848356823        3.13508944985792       0.402007355597270     
   7.79207370598616        3.23432411056121        4.02563832947838     
   4.31403997467859        6.97173905789497        7.49420244215893     
   7.79484389864634        7.30681753311897        3.45183211760948     
   7.83902671401776        7.18660253093755       0.150014107282461     
   3.91395573439053        7.07886001583331        4.19641742186762     
   4.21699291492227        3.20713514067694        3.50876710705121     
  0.442293001665510        3.15590768459984        7.65728637639326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.826915514503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.414639303069902      -0.769617663457731        1.18824040838626     
  -1.11698913419369      -0.148330741825665       0.130563425744316     
 -0.259624027969748      -0.206337910716348       -1.22072479417950     
  0.285199054483599      -0.182726698306038      -0.420009464726250     
  0.664522549762743       0.469945877896837       0.651148945778908     
 -0.359498505462140        1.29344166281289       0.135859167454418     
 -0.383502254826039      -0.859968168627636      -0.292151570915322     
 -0.475942119135080      -2.658986682477174E-002 -0.592758295508565     
  0.838225387883318      -8.461002673036069E-002  0.401926312324741     
   1.06457631704848       -1.10352756063939      -0.424632061196306     
  0.767320156826680       0.845206689068816      -4.494605795093039E-002
  -1.51091496332988       -1.11028920340862        1.11688758229299     
  0.942065016116975      -0.711195354542028       0.212858502708650     
  0.945884887079378      -0.514269652775356        1.46555461480633     
   2.13883864305937       0.580225500836880        1.32123585989330     
  0.515809534693605      -0.139523974766014      -0.226227637421833     
 -0.200131542780948      -0.277546516130835      -0.595007637689130     
 -2.591140602837007E-004  0.297254412995905      -2.687283925326788E-002
 -0.461324637298986       0.209979395736020       0.657617755822293     
 -0.149293792646688      -0.974018008976488        1.13155537982945     
  0.246917137461508      -4.538817305361965E-002 -0.142155920192990     
  0.277125056535820      -9.483285247675291E-002  0.288328521999213     
 -0.256661191335033      -0.260648894582053      -9.561528686166244E-002
 -0.394979454531839        1.31856842090775        1.06403467660985     
  0.316259406249419       0.250576364822839      -0.860684919018529     
 -0.206259810857506      -0.317924017037093       -2.57498625515400     
 -0.170272796728944      -0.735441229890498        1.43319350987064     
  3.971384485167280E-002 -0.834868008591006       -1.97343549068945     
  -2.84379592920386      -0.299259995274843       0.210725254807495     
 -0.666197121291223      -0.222494903261734       0.679399229126613     
  -1.69768969146370       6.308771922660879E-003  8.864807161240590E-002
   2.21073866811337      -8.748762988784950E-002  0.103545316921470     
  0.876250011632530      -0.685230714021563       -1.25093104832660     
   1.02876319769984        2.70196644456318      -0.830115956740466     
  8.250958100474735E-002  0.872865831640450      -0.334386861562578     
  0.332990985976018      -0.695873976102134       7.662076762620355E-002
 -0.523499384428254        2.44260708734551      -7.429246099037573E-002
 -3.303704223072983E-002  0.283140068589607      -0.358776518440124     
  -1.17315095498726       0.351458513043751       0.286188122488252     
 -0.279287183191861      -0.534277332837146      -0.309947820624284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.35889136551762        12.2368425548431        25.8312408731681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.7780509990621       -1.93207537209819        5.15364615760625     
**************************************************
     Configuration num.    411
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.076142697602011E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89732552048123       0.197283864919566      -0.132201539081870     
  2.479882385886425E-012   7.82676676878333      -5.814008444591034E-002
 -1.198670386076475E-012  6.473657012586892E-012   7.81386956888570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.93484076864039        3.02026382500862        2.10095439823791     
   5.74346791017857        3.19486504105017        5.81448075839999     
   1.72869332712716        6.90054175671314        2.08617496069853     
   5.87141786097615        6.91857267299090        5.91980242001117     
   5.91259895010976        7.08776236454343        2.24301393824414     
   1.65605065707110        7.04048632116023        5.95412493928267     
   5.74397393596611        3.32858497282781        2.15554381957156     
   1.59748879527492        3.11863583234950        6.31440258759999     
   7.70258599632302        1.19407760694596       0.132750577739291     
   3.75296462613935        1.16170404563043        4.14952072063756     
   3.89067164694267        1.14489675128466       7.825538042712099E-002
   7.69636475617083        1.34626237125602        4.03985930303598     
   7.66735794707319        5.11140516206438       8.981373765395222E-002
   3.85453059421622        5.06531962418899        4.15436081594705     
   3.86372134574627        5.08298854610300       0.234793498822549     
   7.87075472130982        5.08920224702065        3.98523588813394     
   7.78271977140779       0.987006317221932        2.12514307525796     
   3.74519898541955        1.47062482727031        6.08195180995745     
   3.91512847067803        1.10723866329689        2.14860568738618     
   7.69848721990320        1.48677497864134        6.03306392027426     
   1.79887103693824        1.08781080669246       0.274498975082751     
   5.74066724224953        1.19367689506661        4.17747691558805     
   5.79681474382810       0.911223024543994       0.109865936499257     
   1.82901865351646        1.25629050448083        4.04624668298284     
   3.85101198851187        5.54777906770181        2.24553365045247     
   7.85079222635019        5.01106907851518        5.98908806226522     
   7.48931491882730        5.36311687639790        1.97701555496163     
   3.79371437704327        4.69702832134441        6.01407905472687     
   5.66344208245071        4.88201274036925      -7.598243913892440E-002
   1.90502874627223        5.02359097755422        3.98879661331821     
   1.84455121818729        4.88208826685636       0.291577881309396     
   5.85695921762904        5.10382629597031        4.02918178007415     
   4.02185832878473        3.19542614931363       0.221314495994574     
   7.74670394765180        3.28372641868591        3.65086809731008     
   3.77529927909279        6.97503946537011      -3.556019671411649E-003
   7.80544658225167        7.13502805579723        4.22256339659234     
  0.125617285535178        6.94041987676740      -4.013813230282388E-003
   3.76445020234966        7.04975336549804        4.47158334417117     
   4.12416754126913        3.14494935497596        3.71271994122961     
   7.69199226976968        3.03453301413375       0.387224070347499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.990202397166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.717667941991649E-003 -0.357927229871116       0.126271818718605     
 -7.458670844584855E-002 -0.356136737479869       0.608020785716756     
  0.418651748859918       0.314257564498914      -0.163625580954529     
 -9.323514074179967E-002  0.412167510843775       0.212952646682550     
  -1.02464517037271       0.775736602551347      -5.271804899981047E-002
   1.02757659607076      -5.370352579778474E-002  0.449925812939975     
  0.830476050428477      -0.504773539659356       -1.26032034398213     
   1.29758609809217      -0.655742409420108      -0.241128173940368     
  3.198877034875888E-003 -0.168947487371904       0.578727116858609     
  0.952194973444426       0.337279532173405      -0.859283671809861     
 -0.838078524082775      -0.468749525213555        2.59643912607096     
  0.904266979270109      -0.407071266952627      -0.132003713720209     
  0.735516532423268      -0.109169016764642       0.365629365302098     
 -0.671077429741121       0.684302495756984       -1.23487978114043     
  -2.17331099062634       0.770017123060800      -0.441358797214439     
 -0.769180011982051        1.95270457409497       0.157155049165896     
 -0.398427652834145      -0.261322398990164      -0.584261912664414     
 -0.327649824331941       8.175556851373343E-002  -1.58054239876206     
 -0.279972726686420      -0.412463610660713      -0.123849303797701     
  0.271702793881711       7.979010622173531E-002 -0.674454277185560     
  0.928042838853244       0.563995260838339      -0.183231845433252     
  0.368640507321394      -0.493215221019394       9.799136784826282E-002
  0.120135245820600      -8.113286777799042E-002  1.124417191858480E-002
 -0.473741212637725      -5.176151264017045E-003  0.315984020570265     
  0.406524337203536      -0.619062860907603       -1.26557923890617     
 -0.254944196761612       4.331928850807662E-003  -1.46379334011319     
  0.727241255222710      -3.033811741938182E-002   1.07651104186527     
 -0.501405445088679       8.292677703423285E-002  0.632258245517164     
   3.31209314068926        1.09029535243639       6.238490208966690E-002
  4.585876316058116E-002 -0.242784467482628      -1.356173028804996E-002
 -0.413618040162053      -0.101407037447452       0.455942550713202     
 -0.361601943426280       0.417524319510686       0.598765523963032     
 -0.762330984196090       -2.32962180727401       0.986317125926127     
  4.121968639879042E-002  -2.11313509047127      -4.818290385464299E-002
 -5.429555846155541E-002  0.945126313173769      -0.479883886602533     
 -0.428030452844667       0.206442312373418      -0.212328386235196     
 -0.820549097932785       -1.76032416555249       0.193406317688284     
  2.159632532019521E-002 -8.836042338555868E-002  0.212323790857219     
  -1.61974189729576       0.114230253264278        1.14926529193868     
 -7.298073375725131E-002   2.78736102370654       0.122437969490534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.69982179956164        4.53813086344506        3.44866982527420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.6492312666304        6.91942460217325        6.06408416939073     
**************************************************
     Configuration num.    412
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.076142697602011E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90180241875638       0.189798041803157      -0.128878374591675     
  2.479873712151117E-012   7.83267366931540      -6.557110681701248E-002
 -1.197466755317602E-012  6.473924050243569E-012   7.81160710716603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.93756865672645        3.01243948250088        2.10579878435203     
   5.74603856936000        3.18733862267595        5.81007712343221     
   1.71748806807462        6.88722958209836        2.08867740305468     
   5.87310435734071        6.90419749496579        5.93136633919339     
   5.89316768662581        7.08656091997416        2.24398165431873     
   1.64504090891864        7.04663585624863        5.96559153320877     
   5.75491450119355        3.31674338937580        2.14737036191353     
   1.58085306743405        3.11526806589710        6.32143439187714     
   7.69374123197070        1.22839996305782       0.130038320883564     
   3.77462098838732        1.15576524549229        4.15447891674221     
   3.89782122696620        1.12650463066248       8.191243145239385E-002
   7.70892884416621        1.35663294493720        4.04622595395908     
   7.67149734873990        5.11215453290634       9.474263706804195E-002
   3.86203411370849        5.06034670563253        4.14081370767336     
   3.87510695451745        5.08744156363321       0.221120096106964     
   7.87102309192440        5.09529689193076        3.98236168838540     
   7.78776011551998       0.953568957666114        2.10753114681088     
   3.72061242790882        1.42977259851400        6.05083749709719     
   3.91901437799029        1.07153939496266        2.14400923953290     
   7.72655448783064        1.44576252139830        6.04838813934921     
   1.78898756645364        1.08444091369469       0.277300419282741     
   5.74243306566624        1.19331147706680        4.22056586189969     
   5.79163668817331       0.918322007176588       0.106380021859377     
   1.82700939975615        1.28302481792615        4.08971404762521     
   3.84324253566907        5.53473827736820        2.20974851907775     
   7.87492361864547        5.02468005142539        5.98722446976049     
   7.45978756709100        5.37650940431927        1.94763585554932     
   3.78321950229134        4.66349713341404        6.00064692742641     
   5.67163943296228        4.87679720907423      -0.124387122461193     
   1.88825529697728        5.01795158627550        3.98365059934453     
   1.80865485721342        4.84489125543065       0.266327819495189     
   5.86035016228059        5.10568798127020        4.02328771883372     
   4.03822373520694        3.19631034359248       0.214004962420722     
   7.76360001287179        3.26221167960110        3.71330595893520     
   3.74861284350632        6.97950962355061      -3.589213430885067E-002
   7.76262924369337        7.14679849639661        4.25869715806984     
  0.170232666607458        6.97930919126123      -4.278627571575776E-002
   3.76438859765896        6.99302819617069        4.44421927146965     
   4.10286309480619        3.12810111882087        3.72260746210792     
   7.67155291519436        3.09021975310381       0.419320184392105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.041015646872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.742185576799139E-002 -0.369244306389492       0.123362648415865     
 -0.121277361248004      -0.354425812158039       0.623051197078086     
  0.421602328790021       0.404503236932423      -0.284481189160409     
 -9.177025081254912E-002  0.470722683461169       0.166982005435096     
 -0.981874078024113       0.890351757720069       3.879181044400764E-002
   1.22937670362485      -2.532437423276918E-002  0.167091511088040     
  0.595662933019100      -0.457116646249834       -1.02018561325739     
   1.47089086761296      -0.707674024577027      -0.388789140865434     
  0.228088338520161      -0.709528123341277       0.864904066828292     
  0.397866769822285      -8.695030882860719E-002  -1.13416500816949     
  -1.16184227570213      -6.921907432673338E-002   1.98116803996818     
  0.813166558171889       -1.05898913421128      -6.216812964046239E-002
  0.772205450852643       5.735667430152992E-002 -0.283709123703851     
 -0.980848697101613       0.387648100832734       -1.10671511629556     
  -2.42148036966252       0.487597927867063      -0.532979591814158     
 -0.998364831707263        1.71137475660163       0.238638527613859     
 -0.449563378072521       1.513793659474065E-002  3.157238728631592E-002
 -0.209460353788431       0.125095637603118      -0.527118024099469     
 -0.231425491681350      -0.356001515724998      -7.897304787261471E-002
  0.102229614696787       0.452057944344576       -1.16371102432434     
  0.893655686813143       0.794184023845735      -8.568501912217212E-002
  0.465437954384922      -0.491315294966033      -2.708814514085275E-002
  0.418791482905364      -3.563577346989142E-002  3.054032563013856E-002
 -0.283916554142972      -0.133154161115351       6.757396930467781E-002
  0.447257249674213      -0.722348150412856      -0.976539094743346     
 -0.361173427999316       1.855600581500641E-002  -1.48823496861785     
  0.770216838919283      -2.538178246759906E-002   1.66646089835036     
 -0.495645340331564       0.208744132021907       0.460134353593359     
   3.05491205235479        1.25614170221731       0.181864077942540     
  0.478358604869129      -0.144439712508167      -0.149582181283658     
  0.153741004359039       7.259539418325059E-002  0.724013354700497     
 -0.507302460977144       0.280034448298880       0.533940231710715     
 -0.726357580693160       -2.35069960111617        1.06773735750630     
 -6.401231160402478E-002  -1.30008516655636      -0.293026544468286     
 -3.888179054489886E-002  0.712592653514577      -0.488349842599720     
 -0.202903021872098       1.325642902611365E-002 -0.514891463643738     
  -1.29811994334140       -1.75473908668224       0.632672954412331     
  7.416884668652425E-002  0.810696204836110       0.206016114874272     
  -1.23463306455248       6.177946653027945E-002  0.801392500103365     
  3.322860478909893E-004   1.91680298595706       6.487606869590764E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.40828818261083        1.42203669791997        2.07432685704952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.2694243382426        8.47253140344823        3.20467248437887     
**************************************************
     Configuration num.    413
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074152573129707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78707428638567      -0.182420633077793       4.712129221055784E-002
  2.518895573982530E-012   7.83607125570503       0.191092247694784     
 -1.120343458527022E-012  6.767113960465960E-012   7.89147533471082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.57441016819681        3.10660464159077        2.34394745306678     
   5.79605215112298        2.79863828581013        6.46967063867941     
   1.84069852473856        6.89951651895040        2.55466627483352     
   5.47533434854615        6.66034983094637        6.32525349135524     
   5.72239104791028        6.76487747039701        2.43368284475947     
   1.71588065051275        6.56425779815815        6.41395758761680     
   5.46180948176196        2.84038117096647        2.54510952502607     
   1.65059816786201        2.84842669662121        6.30418917370601     
   7.57834234750362       0.732907125734287       0.444931401317218     
   3.63066279612257       0.933621176515700        4.40534007607352     
   3.59287581063631       0.988698042362289       0.458986325328221     
   7.64873171433618       0.762242649632307        4.32452479443407     
   7.55265284506189        4.78402009590693       0.535579340235511     
   3.69733510213550        4.91320400879672        4.44076217635456     
   3.61604948047861        4.76073619562590       0.613115662727473     
   7.58661089604439        4.65728514199775        4.42670189508425     
  6.931219435939849E-002  0.824960668985826        2.30836462222179     
   3.93379233700702        1.07598615823465        6.34938696915274     
   3.20753234608514        1.38235763413392        2.48320199952760     
   7.32312067688273       0.781181644961466        6.26425868057854     
   1.70902105911631       0.621868620463225       6.542865072222379E-002
   5.63348437774439       0.907531949937654        3.84613320857728     
   5.60652846178482        1.04445625890882       0.828242842195183     
   1.75132296211649       0.371140897368690        4.51189113921779     
   3.88165596329908        4.70201958267539        2.50328739182573     
   7.53074827942513        4.59814674156654        6.41467529007618     
   7.40467402286756        4.84905951828427        2.49902171540890     
   3.62619967314397        4.92425416569423        6.37990987839084     
   5.59815720780815        4.26509220492817       0.436671070588877     
   1.82998044004756        5.09210686216177        3.92807968011886     
   1.72735939266245        5.05289547651195       0.523177125826452     
   5.64792450409656        4.60121275851118        4.63603735117533     
   3.36451280171912        2.81836737180019       0.406330517986019     
  0.199926328816620        2.88147420591386        4.18824930272069     
   3.89498441186555        6.79715807587850       0.561994001154262     
   7.33603655563151        6.64477526655523        4.50338003139417     
   7.38515047296110        6.65290538123985       0.318856647884814     
   4.16115646956410        6.76797156612805        4.24767847062009     
   3.35523270684372        2.98937631537283        4.46629462049045     
  0.140738579115706        2.86301565265317       0.138449301539858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.924323135358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.643470337132170      -0.116646454448241      -0.527948362952106     
 -0.600784724841598      -0.242515200460049      -0.238042198068786     
  2.005450651663404E-002  0.799237292891123      -0.949763116053956     
  0.875495823788408       0.293521560361362       0.489056990361683     
  9.962761341927777E-004  1.435012927989993E-002  0.117395733878855     
 -0.414912866758888       0.474706694724752       0.445571342346993     
  0.168850849740846       0.253214698590642      -0.201790672383522     
  0.972899296852112      -0.240725609999113      -0.314360337925055     
 -0.274649911966818       0.588059720186195      -0.910481848083019     
  0.792965472570576       0.334966667201845       -1.02422170916526     
   1.19918095282830       -1.33999750382942      -6.968381285658967E-002
 -0.799280413449245       -1.01061620237954      -0.293236213719171     
 -0.416038754870373       -2.20699381559725      -0.682752398036844     
  0.428598122046149       -2.06259337377571       -1.05241102879294     
   1.55886781986191       0.476554202737529       -1.65063331777350     
  0.535183640430009        1.12365199455232      -0.210572659281715     
  0.179440034262183       0.325479466487269       3.404139670093564E-002
  6.646033937461657E-002 -0.749749559253865      -0.122692020185390     
  0.782380256214930       -1.53901944054895      -0.571025235274625     
 -0.161829850359385       0.308245016633895       6.105118810486763E-002
  8.343095329318610E-002 -7.447894611704284E-002 -0.244527921988047     
 -2.483659200350592E-002  0.568244400785673        1.25027513049107     
 -4.100864374481782E-002  0.192301605259161      -0.523990069249655     
  0.298288238950601       0.841988101372176       0.227812885828885     
  5.714312819014390E-002  0.475042776976846      -0.379164826259097     
  0.986979015437496       0.315287747843182      -7.743952797878330E-003
  2.562491316285801E-002 -0.382690431187260      -0.671390677187403     
 -0.663773495157299       0.255357283291970       0.860436622808693     
  0.255127884487752        1.01724861122438       0.369703871278054     
  -1.27040431149912      -0.203177342561671        1.66361443599578     
 -0.731088090673334       0.363391176301061       0.423845524748571     
 -0.266382947711217      -0.780766811303908       0.158395051348949     
 -0.289287666115631        1.68159721352367      -0.227210886221757     
  -1.03611883355766       0.211581210076090        1.01502183002974     
  2.369808441156179E-002 -0.397506219529977       0.442000683559325     
  2.480276822111397E-002 -0.230569999936534       0.296946872915787     
 -0.636696317091759       0.425752069436984       0.153614714712801     
  -1.52381520825746        1.17613715896295       0.686817423382896     
  0.165374268326038       -1.13828913051444       0.343290849493734     
 -0.991015091215733       0.202057615808712        1.83672310160343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.98116368224088        4.63659180250021       -6.74155780403645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5218539375722       -24.1869553085991       -10.8831218467503     
**************************************************
     Configuration num.    414
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074152573129707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67168056383974       3.911880432718546E-002 -3.422878961495922E-002
  2.506061914907382E-012   7.93086334732382       0.135555106346007     
 -1.172468361016802E-012  6.807245951828304E-012   7.99199603530785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72822950593579        2.94461796785183        2.41196994186551     
   5.40453563697765        2.89547792237799        6.42301311430335     
   1.79117597193202        6.99056800304995        2.45869933220868     
   5.56681486176584        6.77965764132778        6.38674443753657     
   5.60761332114388        7.04258484912465        2.59466365314243     
   1.36782592090957        6.99772713784410        6.54611881714654     
   5.36458992225100        3.06162887150543        2.29765468183648     
   1.72617895850518        2.86323275225400        6.40108740057607     
   7.37878532738253        1.07691452708941       0.456353186499844     
   3.67355554905020       0.918014351857003        4.42137451350353     
   3.69150412955206       0.812433828582624       0.238773038631394     
   7.38999124334066        1.09052004590007        4.43027160808425     
   7.35093079566427        4.88918113456733       0.506519756625032     
   3.52005728631820        4.80158197695425        4.43896321892906     
   3.52919998444666        5.07762647438711       0.257934537439252     
   7.36802457337221        4.89298383666937        4.38902783998328     
   7.45252049128463       0.717909721251413        2.35398350680852     
   3.74880876998809       0.711313035712200        6.28227630364986     
   3.59055209258945        1.18166671148141        2.36853376750495     
   7.27763740603581        1.25373942792798        6.38398612252350     
   1.73128794510976       0.857343576148793       0.353377000638797     
   5.54746655899171        1.21009143876837        4.15681539628978     
   5.53310616343756        1.40953884069232       0.432484890607658     
   1.71465464440563       0.787198629003457        4.72475489026720     
   3.70188070345494        4.62557810791665        2.39348914345052     
   7.36765629200159        4.67845770192483        6.49233829466782     
   7.41375462755385        5.18496594764164        2.40735711983795     
   3.46884617557327        5.12532385364434        6.37000993824260     
   5.40828105682772        4.96297317450197        8.00588493863168     
   1.57454334101600        5.23672593431584        4.47221243735085     
   1.58923494773936        5.18833539006440       0.658937662766259     
   5.42135464297986        4.70059953148985        4.34293864079298     
   3.49389646763251        3.15685548962152       0.161498483568522     
  0.133393542744516        2.90984226324838        4.33348166324229     
   3.76878825355812        6.87674469484853       0.743025898005285     
   7.19944925987146        6.91280613045369        4.50213889401692     
   7.08084916301326        7.10605765720515       0.185686825300069     
   3.93990533985810        6.91030815059357        4.13209331236452     
   3.34321682708112        2.87587442547046        4.57761093181292     
   7.55996952459656        3.03301133054523       0.683015972094801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.982427199713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557979107783614      -3.385354770994971E-002 -0.303949452082979     
  0.250191103556646       0.623696044518222      -0.176680440048417     
 -0.153481971533885      -0.137046280779026       0.573634626071284     
 -0.505647680701304       3.234223391973691E-002 -0.677618988750259     
  0.342460407622895      -0.344064549232321       -1.01411936358634     
  0.206307165647154      -0.568146867060339      -0.178177953097615     
  0.363127333797624      -0.653635844209481       6.257174738375731E-002
 -0.810558289552458       8.660173177611852E-002  0.300715985297410     
   1.21801065301227      -0.184324807069241       -1.21438798055182     
 -0.642709885457383      -0.111790072525799       -2.01453455768611     
 -0.620490251357475        1.98550972052944        1.59534906855522     
   1.40541948052355       -1.44221589138643      -0.911489917641928     
 -0.308607830602217        1.76077804545990       -1.36583464727244     
  0.206381591322088        2.31665594705478      -0.702471292372979     
 -0.245373925132006       -1.26840519939505        2.20183740260790     
 -9.536746705343085E-003  0.427343684841953       0.187340927189745     
  0.804382710401327       0.438293053697139       0.682257260860294     
  0.423253651614069      -0.414430296191940        1.55451721340192     
 -0.449549699887878      -0.180569336004182      -0.284727322247412     
  0.124261359887148      -2.671924675017616E-002  0.256425026549336     
 -0.431482313472140      -0.256313112256370      -0.245662087537862     
 -0.617038908787353       0.338325849054531       0.143448079128767     
  -1.07219116838039      -0.541524284974481      -6.872875787547426E-002
 -0.405595052978593      -0.310004419274506      -0.602960493922703     
  -1.11141587585963       0.788052737852568       9.822886542311321E-002
  0.517458676173653       0.164080053416908       -1.00507869030409     
 -0.518512936702357      -2.691064236125374E-002  0.900251911729216     
 -0.588932048838307       0.595504381135752      -0.955036086550577     
   1.15712534598361      -0.776021601292845       0.883143056372469     
   1.09266497415043      -0.459234925066074      -0.189568681462662     
  0.357008287468826       0.100183392114259      -0.414043078584910     
  0.826512267973501      -0.487411137387246       0.556545196842007     
 -0.406654390184907       -1.63851635629376      -0.240034928812384     
 -0.113579528065298       0.822657380867522      -0.413365377835714     
  2.301638768331464E-002  0.893777429911512       0.116665326676255     
 -4.769540738229445E-002  0.445733158069626       0.898443693790090     
  0.488411628901912       -1.03045693880882       0.558145232574439     
  -1.27412645558482      -0.288091237397857        1.00726460063504     
 -0.158259454458731      -4.785970811942766E-002  7.843702827097444E-002
  0.130723966635863      -0.588554588376477       0.322813177442821     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1483193260761       -17.2631737813204       -23.1751653459494     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.02847524109562       -9.88347439874448      -0.757191822958591     
**************************************************
     Configuration num.    415
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074152573129707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67232551744214       5.158863022709061E-002 -3.352290234413209E-002
  2.508261372765049E-012   7.93356503967597       0.130085824270905     
 -1.172800457745762E-012  6.810870132157456E-012   7.99788735716350     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.73986141882333        2.92576377886946        2.41918289662111     
   5.38065999871427        2.89998151957277        6.41507996532679     
   1.78029539753449        6.98318064536026        2.45288939504356     
   5.56912822060366        6.79488057851922        6.38722862280562     
   5.60780610467651        7.05084850644462        2.59910282449323     
   1.36528164498057        7.02448294668449        6.54240322653712     
   5.38331030023364        3.06480058147483        2.28992043833545     
   1.72340106987863        2.86711707402373        6.40225168423865     
   7.37728520181310        1.08997344966000       0.469721083083893     
   3.66185931482448       0.909839998615326        4.41958755310969     
   3.69963141753325       0.820987228618546       0.236246544233169     
   7.37836538102786        1.10858072267749        4.44078739196174     
   7.34566386807488        4.90643191573995       0.507370388413122     
   3.51465064715744        4.81251362524890        4.45352091805477     
   3.49535837780493        5.07429420921969       0.273156998657636     
   7.36995231712213        4.90133101242269        4.40562019272101     
   7.46605726718005       0.676673550776303        2.37899606537187     
   3.71713585262037       0.736819865093492        6.25644310985812     
   3.57939589680422        1.21165898604413        2.36676055159856     
   7.30089380052723        1.26653987876150        6.43168962422514     
   1.72677463965430       0.828137764112257       0.390257078645557     
   5.52391107621773        1.20140992414078        4.10248710515012     
   5.58060993139453        1.38168589918484       0.381477498861345     
   1.69999633621057       0.726143384502463        4.69385390337464     
   3.70416283009875        4.66019747043913        2.40525020427072     
   7.32852920475291        4.69069995452710        6.48992414350424     
   7.41220409462663        5.27235586900031        2.44750688928968     
   3.44045239747935        5.16629495722011        6.38314905059424     
   5.39309605297745        4.96079216665961        8.00119455099176     
   1.61961662082082        5.24456352388528        4.40725103013338     
   1.57813054148193        5.18510178798194       0.629766728190610     
   5.43948064980642        4.71433075203544        4.35687385602755     
   3.49446222584630        3.17431414438175       0.124860836007681     
  0.148276910940821        2.91631693694479        4.29844207474641     
   3.77416479852215        6.93153664817422       0.727894930353268     
   7.20426312198547        6.95946741198234        4.50423040639487     
   7.12309751438674        7.08631209913038       0.195488377323304     
   3.92920023538049        6.87705640075905        4.13664535365080     
   3.34261227121167        2.92167474387805        4.60789359064054     
   7.57317648412098        2.99823326538445       0.644327612754979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.931565134488     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.506115206390208       4.940467027966751E-002 -0.421874896752122     
  0.408346677216438       0.692929960879521      -0.149990858536061     
 -0.146190121904955      -0.129976837588939       0.551487984591897     
 -0.470685797612513      -5.128835613744431E-002 -0.438830108168557     
  0.242409236140467      -0.424434472613770       -1.03099646886023     
  0.212372805120141      -0.692003749209838      -4.634367564988839E-002
  0.179564704338354      -0.450661871459181       5.706250094544461E-003
 -0.935412707965214       3.941234870673742E-002  0.398346336718346     
   2.17705099020940       -1.22620360974763      -0.838631511630812     
 -0.812130719354604      -8.225474668183537E-002  -2.63033785965935     
 -0.707256587399948        2.55965641619674        1.27362532031803     
   1.27903236223029       -1.63981790741033      -0.935598582108890     
 -0.274999385122385        1.40796748074247      -0.980120600206607     
  0.646557731457003        2.82278790897586      -0.883428473362792     
  0.449064353871778      -0.226388192934280        2.03439645138573     
  0.453099119856599       0.901909582856560       0.127331875718154     
  0.638768329481718       0.857477181017076       0.208885311214157     
  0.521181789282318      -0.388483529480484        2.47491781140059     
 -0.286875636309173      -0.237444766690557      -0.423667916206787     
  0.140471706758358       5.700756394377716E-002 -0.404549345392972     
 -0.177795285450319      -8.482561739222948E-002 -0.389706257526093     
 -0.144310736799293       0.510012505131606       0.489663906354783     
  -2.53662297657905      -0.284294306761416       0.221519234056621     
 -0.369398472031204       0.206809594785402      -0.627208837582240     
 -0.925069659947801       0.422580426112083      -0.106595952240577     
  0.661010468728429       0.123229794250703      -0.982187198026961     
 -0.466360726917536      -0.491211079859141      -1.865589510464811E-002
 -0.586003326268414       0.548423511836809      -0.869208364337962     
  0.920432193536705      -0.688187364117706        1.06218725951924     
  0.236238717378545      -0.614715256004625       8.728619567220022E-002
  0.297479570978316      -8.575332393338748E-002 -0.266655242310687     
  0.474332721852908      -0.576060930794332       0.584069014970366     
 -0.392913999343627       -1.93373030201695      -0.124176312007342     
 -0.265664491836988       0.687082268585801      -0.257588485671868     
 -5.883075148507301E-003 -0.604481418160447       0.125418393822798     
 -8.082265009853556E-002  3.812528701683613E-002   1.13126379577694     
  0.239851001628297      -0.893178002266588       0.400107105412659     
  -1.13050713632382       0.303347624939270       0.971985498393668     
 -0.130044227892586       -1.11196967940869       1.803610438969954E-002
  0.175353835996293       0.698714531484819       0.627322750993712     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4042847994484       -23.6642075578896       -27.9560485558040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.14889870504370       -14.2740547539287      -0.816561997445898     
**************************************************
     Configuration num.    416
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074152573129707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80255756893134       0.123128161888712      -7.651980497759328E-002
  2.898958311681779E-012   7.88269808944962      -0.100595518412529     
 -1.259574555122129E-012  6.706316390293157E-012   7.85374288170110     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.74292815849878        2.81566807572959        2.38787038423895     
   5.21281564990626        2.93083649419019        6.07313128054502     
   1.58252215269272        6.70680589436172        2.26191421391242     
   5.09507903578384        6.88434810173203        6.39567230815064     
   5.57854383983868        6.91685393958111        2.06650034507138     
   1.68042953062413        6.88961076317334        6.12485210212165     
   5.85198700617754        2.93327693196844        2.27442336174654     
   1.39972226849420        2.97883043291157        6.23092034983749     
   7.38036253002428        1.06091288212633       0.123204637737382     
   3.66002633579310        1.03441257049264        4.31736573322355     
   3.59166213689312       0.948665288674576       0.431922839338219     
   7.44589307423644       0.992328189393563        4.18901297258287     
   7.55559698194483        4.86322128549255       0.228756173258020     
   3.62322879905616        4.86844676903432        4.22507625300535     
   3.72355147200099        4.81092882976606       0.374372540547730     
   7.38730315420268        5.03572345901527        4.15563813676910     
   7.27651279929306       0.704029245915393        2.07910731408581     
   3.40881085106182       0.851145734766715        6.23909610170827     
   3.80364112913405        1.38906391739501        2.35382554410673     
   7.57913922723354        1.23092372752875        6.08035752933325     
   1.59919953601761       0.608978337421185       0.634798063869064     
   5.52298716073363        1.13315195488816        4.31857123665620     
   5.45730067392940        1.52884919367650       4.483226682735608E-002
   1.62481135473463       0.807548090476313        4.22623870267932     
   3.95298361096463        4.60637283693238        2.32588642249874     
   7.72872089841259        5.05532282311090        6.10002152404994     
   7.32812419700616        5.04714267544957        2.10797974838320     
   3.55680041942766        4.93074208217578        6.19766906332892     
   5.64298867415226        4.66730295189689       2.297835606064953E-002
   1.71282130644410        5.16400501472653        4.27258888598711     
   1.72280328193578        4.96646530508347       0.296448558005489     
   5.58769002244849        4.86234616438178        4.38697657084979     
   3.26773658324188        2.94592604109890       0.190488281031246     
   7.55426683548546        3.03054415721189        4.09625174657374     
   3.68442035894975        6.83543310047738       0.461955200590511     
   7.39032336817005        6.85971200792981        4.07806174853810     
   7.17042055753186        7.07776983605433      -8.170583273327528E-002
   3.67418025422714        6.90431929846817        4.12382149711457     
   3.32581644360860        2.98287195765137        4.55125814247151     
  3.700750800564997E-002   2.85295536298232       0.361348966766470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.788156939881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.172052946481832E-002 -7.381757451676359E-002 -0.311687768921410     
  0.677804678244077       0.653733498813833       0.265973171792616     
  2.957763695334028E-002  0.552187735368514      -4.327406817599876E-002
   1.50684867153507      -0.286254539792323       -1.52093538494864     
 -0.192336699709011      -0.198170829514040       0.869415310959073     
 -0.586625870266740      -0.297419579225151       0.234332832856649     
 -0.703885580997026      -0.118198875682114      -0.489503024862199     
   1.37012671495007      -4.033492083649828E-002 -0.509270468228558     
   1.28494081561712       7.395732392785256E-002   1.44424114890754     
  -2.06813744398249       -1.19832985541870       -1.30758086607273     
  -1.05739989157348        2.04348383709608      -0.246027567087199     
  0.450714884857270      -0.473635017945737      -0.540793871478347     
 -0.287450351617141        1.42397678124670       -1.98375945062847     
  0.419167805366825        1.15723345976218      -1.312983076636035E-002
  -1.58896917946522      -0.154428631220705      -0.326201576945771     
   2.63796605371034       -1.28802774311315       0.665517244235059     
 -1.530239328214034E-002  0.969999187905057        1.12074107831408     
  5.656513031636255E-002 -0.290846592795224        1.20047296685005     
 -6.107492351584742E-002 -0.596831788469522      -0.295843237844072     
  0.100921788476688       8.109447151075788E-003  0.268701792938948     
  7.583857905673926E-002  0.151108992407053      -0.516385264545226     
  0.509855621903145       0.116465382748580       9.053714264184301E-002
  0.725467214078732       -1.17928023383543       0.870166784654057     
  0.224259206932350       5.543446674066590E-002 -0.678549575421150     
 -0.502581092304315       0.207910883455589      -0.546985295891647     
 -0.245289614565432      -0.218790117458300      -7.566402513704662E-003
  8.924994902314065E-002  0.103499985832030        1.44970194386318     
 -5.588237525534308E-002  0.684723742482969       0.565451497807713     
 -0.338966424125015       0.210519099033009       0.321489021505576     
 -0.923546631548412      -0.699147025891852      -0.984598714336987     
 -0.244393595115313       0.591470947819228       0.897404147557233     
  -1.71376927539784      -0.347186936113496       0.212843324330314     
  1.502748569997764E-002 -0.980453257109290      -0.122888541920527     
  0.396992295254946      -0.402202226120666      -0.429943885007753     
  0.390183369692285      -0.220367889264103       0.416601324926372     
 -6.390094920727103E-002   2.58961487624314      -7.209476875001629E-002
 -0.465628656795795       -1.72390833591386      -7.030468430324627E-002
  0.460687927894607       9.357740774796112E-002 -0.418182571960730     
 -0.140171757889823      -0.766903676160784      -0.406414710483304     
 -0.177299680435009      -0.131027453297134       0.948103423858962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.20410930288050        7.84599023252423        5.11963316988872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23994153715037        6.71758507007262        2.75282134481820     
**************************************************
     Configuration num.    417
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074152573129707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81376729887901       0.120088619462668      -7.660611692205126E-002
  2.896505264981223E-012   7.87602296605942      -0.108203006685491     
 -1.261349065846550E-012  6.692433628437908E-012   7.84295015736858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72654219208075        2.82509124250868        2.38818134183201     
   5.22373998798285        2.94027804185642        6.07658636831788     
   1.57916249893322        6.71320571284602        2.26201545990581     
   5.09204845229946        6.88312612108113        6.37121180283507     
   5.57488470054771        6.90426142623977        2.05117120651006     
   1.68960948376177        6.85976787317089        6.10056330446583     
   5.86525210109887        2.92104654495128        2.28169463676039     
   1.41214056055192        2.97594107979688        6.21736245593790     
   7.38676570868147        1.04648834871651       0.109500376798362     
   3.65730286069340        1.02239051493952        4.32779842145694     
   3.59038668722722       0.955379521394573       0.429057814856871     
   7.45715649699823       0.974385197700613        4.19137454369780     
   7.57248972300067        4.85664589571030       0.214448536860029     
   3.63288282102560        4.84262097052816        4.21579916704204     
   3.72205096025337        4.79259184065866       0.367247936605376     
   7.39511286710345        5.04043480986141        4.14102417155346     
   7.26314316521487       0.786998133552169        2.07729210420034     
   3.42952709763106       0.847456084548887        6.24081884834533     
   3.83338256241940        1.43540214007351        2.34790155595882     
   7.61829692938436        1.23704711734882        6.08762937202856     
   1.60246111245089       0.590300187957144       0.673145294245358     
   5.51624400145791        1.12837650455231        4.25947832149714     
   5.43451573458803        1.52267496411487       6.785725045955945E-004
   1.60673786530811       0.868439609738903        4.21036699646452     
   3.97173193423461        4.62770365249634        2.31344904836304     
   7.75247069261023        5.06193494047166        6.05416029174007     
   7.35960088689210        5.03082964564064        2.15550640882878     
   3.52090678347948        4.95725039931459        6.19256605666371     
   5.68291065235567        4.66105955125855       2.830398194274044E-002
   1.69591262796699        5.13627956591601        4.23623635600292     
   1.71550188997364        4.91930942400395       0.252639563569518     
   5.61827395314618        4.79363940408305        4.34922641696191     
   3.29451967418510        2.96712548352719       0.184981680273056     
   7.57771774718529        3.02833857957069        4.07226588527301     
   3.69203013946561        6.84773096591228       0.455882836805178     
   7.37349355756606        6.85735557647371        4.05908824417773     
   7.16820625233268        7.03542935883232      -9.183121012169287E-002
   3.64181386389456        6.88955077458465        4.15538736146401     
   3.37064872202352        2.93076761069053        4.52739095605335     
  2.509161754306587E-002   2.80513991258515       0.371296827884418     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.675070968733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.601678268398325E-002 -0.121539296231281      -0.286430309785511     
  0.743045956083014       0.665665902918786       5.933629727389089E-003
  6.086431797904829E-002  0.383834950153401      -7.999486766002994E-002
   1.53920436255665      -0.348865353181195       -1.37769982632109     
  2.197936463546378E-002 -8.280538339347862E-002  0.807704356308513     
 -0.547926570513562      -0.258887150209469       0.294814896962493     
 -0.673948318693696       1.269692195632567E-002 -0.559479409437495     
   1.26475107950555       6.196736359233102E-002 -0.508670521307330     
   1.00981880658063      -0.195934178910342        1.89343065859531     
  -1.83662228523605       -1.15295936646482       -1.70974364548149     
  -1.10696106658581        2.09700891240634      -9.675372587729428E-002
  7.580300719265050E-002  4.788264614729859E-002 -0.507667905873365     
 -0.323063822929135        1.23792736535011       -1.27382031091309     
  0.252223585070570        1.15004437257656      -5.236410103374377E-002
  -1.18337656297568       0.495114838199586      -0.271421474107878     
   3.03141718221216       -1.68351145612646       0.712235151842683     
 -8.351071570305980E-002  0.383742009167673        1.02721863565621     
 -0.227854824469179      -0.338975999193296        1.20318803193985     
 -0.359014207991217      -0.894104941249331      -0.394822603107261     
 -3.423404227484322E-002 -0.209328051076332      -0.308642133567007     
  5.459918799351764E-002  0.251081452287087      -0.686288857192453     
  0.804574155764244      -1.659719109214430E-002  0.402304247548342     
   1.26025938060146       -1.41295385516240        1.11941540025243     
  0.504224978168175      -0.194652092449560      -0.598510619154542     
 -0.505046272698120       0.256284265184677      -0.493876556586040     
 -0.269362822337018      -0.356284510784790       0.574422100095977     
  0.174555208439214       4.989408450775593E-002  1.883663417208174E-002
  0.118607647802283       0.462326012127358       0.306653023754862     
  -1.11090782936456       0.239420108231638       0.274641106028410     
 -0.603516905488271      -0.644866717026696      -0.945200032729800     
  2.134384207774671E-002  0.783358284339984        1.01690620442618     
  -2.35895853798613      -0.249276940482799       0.351619403169242     
 -0.144084005986878       -1.63906559272129      -0.215981565321181     
  0.407373828449122      -0.435734031970752      -0.216409355829199     
  0.335184499411403      -0.415486516585180       0.442126711838499     
 -5.042603464054429E-002   2.62535855392318      -2.527047832186258E-002
 -0.371728408948416       -1.37787584064237       0.101556533809181     
  0.474135176044809      -0.145557366487312      -0.517387506703250     
 -0.306332547225932       0.232184767655317      -0.212285021223399     
 -4.350873232384290E-002  0.741961452163486       0.791178178228647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.41360666441318        12.5092700247537        8.48901164426218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.24039042118184        4.26063929920477        3.82402361133414     
**************************************************
     Configuration num.    418
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074035805556643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82653377005093       0.115972583829385      -7.429542871240165E-002
  2.893521443433178E-012   7.87093276929921      -0.114020636363224     
 -1.264901882105444E-012  6.680477773826186E-012   7.83312487981151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70957764375059        2.83408053918021        2.38915203956275     
   5.23765475139822        2.95164113005830        6.08302382895930     
   1.57733514745772        6.72151001060352        2.26364024326629     
   5.09451441046842        6.88114513452582        6.34584814001089     
   5.57447138472622        6.89273679707897        2.04219415828270     
   1.69717305053288        6.83191633612341        6.07953985918289     
   5.87764414425064        2.90762765984956        2.28973624441450     
   1.42736436985469        2.97446670728611        6.20498554009947     
   7.39712040334310        1.03123981017753       0.102521744782305     
   3.65048466740856        1.00893321965286        4.33636032163647     
   3.58627457174455       0.965392959159559       0.425620926073776     
   7.47121768281174       0.955698443848470        4.19614724473755     
   7.59052884093212        4.85364132315891       0.201463990721786     
   3.64427143439153        4.81884881731936        4.20975283583342     
   3.71774856467924        4.77560220051269       0.360789123196713     
   7.41099382645138        5.04190804509217        4.13224522355630     
   7.25201685421593       0.871582425639165        2.09619435386542     
   3.44463360694743       0.840170682885080        6.26201979746159     
   3.86044298309953        1.46673200210913        2.33745908643785     
   7.66016866063861        1.23911383795521        6.09296675757922     
   1.61006891903754       0.573201955791598       0.700057136104468     
   5.52790457199759        1.12162899714002        4.21202393673962     
   5.43221549244695        1.49438290506474      -2.700899072197719E-002
   1.59848675900727       0.925819546758904        4.18591014169995     
   3.98306628689797        4.65378446289275        2.29563398806219     
   7.77522710708733        5.06294497095678        6.02151139315960     
   7.39399845239802        5.01369881096779        2.20543625585648     
   3.48878424148530        4.99003329779522        6.19783475510822     
   5.71039607579257        4.65602085090558       3.742415809804499E-002
   1.67022509251557        5.09965051730861        4.18435134204240     
   1.70642008355297        4.88333044953475       0.227983178211827     
   5.61878540005644        4.72306602633120        4.32053427600333     
   3.31571861656546        2.96228417193863       0.175508660353227     
   7.61162360747058        3.01888203052212        4.04893947440650     
   3.70504779952143        6.85686350211029       0.460394525001197     
   7.35769921608209        6.89311079204737        4.04327922918103     
   7.15968618849079        6.96977833096941      -9.692637795431597E-002
   3.61728596713036        6.86802901196235        4.18137172131754     
   3.41061216270983        2.88460826977192        4.50517439057092     
  1.061122447565927E-002   2.77040762879199       0.394040349978984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.683039290503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.026344814685317E-002 -0.150151419014556      -0.269893946488289     
  0.779547160530135       0.538614334539599      -0.120321416415904     
  0.109488671930996       0.244755473355679      -7.740276296901633E-002
   1.55111605354888      -0.359288880161011       -1.20133639979710     
  0.183927039056953       3.046485459488010E-002  0.755164984222736     
 -0.542539300517661      -0.178154206530703       0.336063009110780     
 -0.676285806467598       0.217641662904595      -0.574861403500637     
   1.12376563929844       8.006061978793941E-002 -0.492093358714456     
  0.850723091524335      -0.693969527544157        2.33778347153797     
  -1.34534801017614       -1.16886371001862       -1.79927996584004     
 -0.998949180140502        1.82475129726078       0.108028912077733     
 -0.122938362807398       0.807677875231692      -0.516594787523734     
 -0.486295224844508        1.16306531819239      -0.718942241519739     
 -0.126466777627602        1.07822125480622      -0.163797836053068     
 -0.947031269031616       0.941857063450120      -0.187383551404121     
   2.49104985319821       -1.40792676280820       0.863321021232224     
 -3.966456190227546E-003 -0.228977432035585       0.625834591681806     
 -0.471210125614828      -0.367276946852942       0.749959974251740     
 -0.620378345647462       -1.11129184179374      -0.400965589596369     
 -7.198271592897527E-002 -0.438931171178943      -0.605250992175235     
 -5.482236006608807E-002  0.364336963252993      -0.827997072020449     
  0.576014174041179      -0.150459261561474       0.672751670032522     
   1.45917308268795       -1.43955240246883        1.17853674195661     
  0.697271536603268      -0.457988977683744      -0.466916770373647     
 -0.508197182287720       0.227949075423015      -0.291544830513150     
 -0.265525232501737      -0.474392831719246        1.03738229332944     
  0.175296717927263       5.534689069343409E-002  -1.36376532347976     
  0.228745592367160       0.185716685199381      -6.293328776298471E-002
  -1.53381665919229       0.185016797341483       0.238454616286520     
 -0.289759507001552      -0.501722638490125      -0.758828632362966     
  0.268395348897867       0.847464499565113        1.09048910612331     
  -1.77948487042547      -6.119450105136431E-002  0.404651576952165     
 -0.244666681377485       -1.76712547656241      -0.287993675850832     
  0.326973452818223      -0.179692395102045       2.695805260771786E-002
  0.289300401651494      -0.486709238415522       0.413298315254028     
 -2.060926890045403E-002   1.24582393959348       0.113351148785352     
 -0.168658691893510      -0.622959594747091       0.316339413718770     
  0.452435648426792      -0.247904244725775      -0.594324346919135     
 -0.371313931815441        1.17777954752634      -3.736681997451778E-002
  0.118678649109608        1.27246722955238       0.548302434401083     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.70797950346295        12.5026257901372        11.9080622377277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.15171084592943        2.08872537318544        5.55489518266899     
**************************************************
     Configuration num.    419
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074035805556643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83991356976999       0.111120666506498      -7.136275265053109E-002
  2.893260482587897E-012   7.86781633819976      -0.119515484614039     
 -1.262798072531119E-012  6.667833097884894E-012   7.82404795333922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69152352428687        2.84274253744979        2.38979413998342     
   5.25526520584516        2.96517812908611        6.09009132479806     
   1.57602925345891        6.73178421551297        2.26484199019212     
   5.10120731426199        6.87986384952428        6.31909065166703     
   5.57561429217006        6.88351409346034        2.03590162287594     
   1.70349655778056        6.80607169242239        6.06145834203009     
   5.88992649973100        2.89520528665458        2.29603831000212     
   1.44437670182578        2.97353526037161        6.19158678191089     
   7.41077618835047        1.01353133471139       9.941721892883211E-002
   3.63912017777050       0.991114371390804        4.34013892368131     
   3.57901068319110       0.978574519591866       0.422512348745740     
   7.48564418517321       0.937831201287509        4.20080722412279     
   7.60806506099957        4.85275681824343       0.187922369313634     
   3.65503551198782        4.79791401363373        4.20454193621677     
   3.71118905198240        4.76220459634944       0.354882283994225     
   7.43187736343198        5.04167264479870        4.12777277111034     
   7.24084658292116       0.952415472025051        2.12488746091646     
   3.45391803265590       0.827215889831683        6.29641306312079     
   3.88183409380743        1.47971290651148        2.32629405497909     
   7.70241160182433        1.23582527538444        6.08975192970838     
   1.62156463581120       0.563584185133981       0.713766953469089     
   5.55033338303376        1.11206884749807        4.17527531830577     
   5.45314505476816        1.44300058338996      -4.101525448475791E-002
   1.59952774696473       0.975508779318390        4.15583953373531     
   3.98817768256363        4.68862759047191        2.27337842408474     
   7.79085998867167        5.05924986704346        6.00597500213992     
   7.43028934786270        4.99644553196144        2.23468514538798     
   3.45892728729049        5.02563160921096        6.20349131964604     
   5.71418846849653        4.65102473044233       5.392161263748282E-002
   1.63907608033976        5.05416798020971        4.12027846360173     
   1.70132150591256        4.86108872422249       0.221530262461678     
   5.59035115516756        4.65516206577416        4.29712645663523     
   3.33514110644333        2.93034134430562       0.162529130464079     
   7.65096621012265        3.00531703708906        4.02241136739046     
   3.72746910554752        6.85981109543682       0.468865007229152     
   7.33788559906715        6.94899427181169        4.03131646071172     
   7.14926317553744        6.89407230675289      -9.573974457192495E-002
   3.59841361499649        6.84221587821776        4.19850118637523     
   3.44302730213856        2.85440654376851        4.48754356249206     
   7.83835345448591        2.86500461309452       0.353588685989370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.703067686045     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.558665517158136E-002 -0.156262243255487      -0.291012233850825     
  0.814072822029347       0.238712669976443      -5.343905548346579E-002
  0.155147094208842       0.120477135348719      -9.737971494845180E-002
   1.55611984657491      -0.328952964975118       -1.00848937469414     
  0.288224061522445       0.123921306804012       0.711376881601886     
 -0.577690096928958      -4.500969682146379E-002  0.374950152291892     
 -0.764583485856268       0.517169909402535      -0.562637778818598     
  0.950690104375104       5.792801260320083E-002 -0.453502912767631     
  0.869257496515893      -0.919904349591680        2.66666634244329     
 -0.795499728995055      -0.942136926731384       -1.59111877040433     
 -0.720693172167129        1.20221945178628       0.401636618567449     
 -0.126457707925276        2.03419858044402      -0.607459730450161     
 -0.818470111507070        1.05713507251197      -0.325081492605702     
 -0.681909153165395        1.05930738925987      -0.337377363292029     
  -1.06671735098725       0.946027959406632      -0.138622353497851     
   1.53702783730708       -1.09076180546648       0.872741189371220     
  0.266424444896568      -0.911164494150947       0.158697733825837     
 -0.656263952019030      -0.361940115584679      -0.183145003451823     
 -0.799078493100805       -1.23017327196847      -0.231379129049770     
 -7.475172888999149E-002 -0.640391065869432      -0.587486067675353     
 -0.194090076422766       0.465316709961167      -0.896137787610000     
  0.194980288758353      -0.218486499293346       0.882360212485596     
   1.27114087694301       -1.30337905742132        1.00699222060012     
  0.665077230897973      -0.802736345210480      -0.314761780213208     
 -0.432084628482658       4.603924485914196E-002  5.903922428075670E-002
 -0.265738911096304      -0.578989660150575        1.20667444736342     
  0.115282365967011       0.146226212588573       -2.23763452297125     
  0.338704811453505      -0.138256908385427      -0.460710101967257     
  -1.35480046961281       7.236692560726950E-002  0.162534674182615     
  0.143493001400118      -0.288371647038270      -0.466309925646540     
  0.388416012219758       0.811868215801144        1.12581278817989     
 -0.683581508589539       0.200840540517427       0.433313109681036     
 -0.246826713448634       -1.04343035142539      -0.326461374894822     
  0.160054382389141       0.244156821899604       0.330078839409721     
  0.218454253479336      -0.483714207895646       0.339991722582183     
  2.378622765883840E-002 -0.898123926237382       0.273575699932378     
  8.733458855911715E-002  0.296492328691104       0.480568768743688     
  0.401074051335369      -0.342436843247332      -0.625082709929309     
 -0.333687038268739        1.79442967488674       0.115895164740029     
  0.180097160787045        1.28213684666513       0.206591337607056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14595354367292        10.5159701995228        15.7695137799048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.41203673955317       0.550806056611693        8.05762950332989     
**************************************************
     Configuration num.    420
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074035805556643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85264374714039       0.104989230575086      -6.778849145526979E-002
  2.914554165113522E-012   7.86679920823644      -0.124566750971528     
 -1.235764790618822E-012  6.636273166733207E-012   7.81614462554367     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67218900197068        2.85176582281795        2.38965340437712     
   5.27705313213770        2.98027817059333        6.09702650773201     
   1.57539553493261        6.74374392926890        2.26652354050350     
   5.11190329408933        6.87884444726686        6.29120824960397     
   5.57675733250093        6.87596818123097        2.03314260891984     
   1.70865620095341        6.78324644898495        6.04624552817684     
   5.90070407056042        2.88632903158912        2.30177412266783     
   1.46555211086888        2.97290987432531        6.17880817246583     
   7.42570337646867       0.991967343145776       0.101644895991376     
   3.62634449818519       0.971177167040109        4.34119603400467     
   3.56940106376949       0.991550306394288       0.420128835239167     
   7.50038398024356       0.923782373842118        4.20418755955252     
   7.62353402110937        4.85424151965571       0.175243202441547     
   3.66297478261043        4.78054792198268        4.19916990758637     
   3.70225595486241        4.75218754909122       0.351215056894617     
   7.45406277063960        5.03834004380232        4.12718044388353     
   7.23395219118120        1.01912085745883        2.15918817413695     
   3.45002700126666       0.804652033540685        6.33043990941940     
   3.89483927845348        1.47078003607626        2.31530754532375     
   7.74168153946062        1.22089382693736        6.07942207551925     
   1.63337305449113       0.565716497663648       0.716638988544502     
   5.57307919740261        1.10632357407415        4.15298853272696     
   5.49410733990283        1.37270658000489      -4.370091573207786E-002
   1.61189065487566        1.01531835345735        4.11986156847666     
   3.98478371074511        4.72811059561356        2.25023343009678     
   7.80167736053530        5.04607756068096        6.00895368636499     
   7.46862596996523        4.98073250764677        2.23528394572170     
   3.43461952813097        5.06088285029325        6.20631919598144     
   5.69646238377910        4.64373154710037       7.031051830426238E-002
   1.61244906245932        4.99994872143638        4.04863861743708     
   1.70095512088193        4.85027910498226       0.235358149162084     
   5.55329532416474        4.59317527496452        4.28192924351529     
   3.35237913154170        2.87886070056890       0.142453982729520     
   7.69202962517218        2.99615758158446        3.99530070560177     
   3.75306293208471        6.85832603222690       0.481996184399968     
   7.31446113386187        6.99842480138734        4.02525150652222     
   7.13398763007710        6.82558629877767      -8.838346827070483E-002
   3.58287363291438        6.81296551589573        4.20511804464214     
   3.46676880748267        2.84893405764979        4.47307554883220     
   7.84097393213919        2.86468199608319       0.391707139332956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.595126946017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.361022572686232E-002 -0.109737819087730      -0.327816383142176     
  0.799722805936755      -0.137440729781411       9.034381806246519E-002
  0.234935364684490       1.000342399084262E-002 -0.123636068426772     
   1.46786590723000      -0.327519665481392      -0.812269726875638     
  0.312505453650575       0.169002975712101       0.680970081386521     
 -0.608015934357048       8.958016485255209E-002  0.397720311304317     
 -0.976656676374375       0.851515256521297      -0.542376396124477     
  0.797332051730709       1.012212352386344E-003 -0.448197757027783     
   1.12274377230512      -0.756154135736422        2.81643746292559     
 -0.311026105164620      -0.583976443885910       -1.31464775597837     
 -0.303556894402904       0.247075049370515       0.837285674842742     
  0.124977385784378        3.46794435097142      -0.790509931382666     
  -1.25484661159185       0.789541717765016       1.566260516558245E-002
  -1.29870412417052        1.24339990697629      -0.549552536854466     
  -1.13805701875441       0.752859179043579      -0.143722728869543     
  0.658847110070631       -1.22333301520664       0.565091934306052     
  0.631837872464931       -1.53969605223591      -0.251255895664744     
 -0.736214350926343      -0.346042799096926       -1.26716042295573     
 -0.828274945558187       -1.18809409727504       5.295959523944042E-002
 -7.456740741636875E-002 -0.688360217762211      -0.307784816462835     
 -0.319542586768015       0.465052782261897      -0.878227588308021     
 -0.332307326816117      -0.167385903171221        1.02437221191200     
  0.641513407708263       -1.03870846250153       0.666193519335099     
  0.484943575344980       -1.09484030753880      -0.198243587079988     
 -0.405098696960989      -0.168938011304544       0.419595700999519     
 -0.230015367489478      -0.628027905856448       0.992920722794746     
 -6.030729008689689E-002  0.332937000116857       -2.26265895303599     
  0.436710636747021      -0.483440632315599      -0.681018720352569     
 -0.898867041257138      -1.472052310427158E-002  9.235040050230825E-002
  0.441809537622392      -1.269892011741160E-002 -0.138753781815907     
  0.440954099589345       0.743672757965175        1.03692431523721     
  0.631876718494024       0.548618111434944       0.411161333318281     
 -0.191108084071768       0.218144113422423      -0.342923872955492     
 -6.211344288516404E-002  0.457922494841166       0.664361271106549     
  0.104874409067679      -0.399661249841687       0.206754184846366     
  5.001177418651349E-002  -2.79145475140513       0.389291720801643     
  0.356073074253547        1.07774946388921       0.603170203176639     
  0.408295733241578      -2.787214456459500E-002 -0.632090529180567     
 -0.289876709932928        1.38270442420986       0.269122180675865     
  0.117054879585514       0.879385465814972      -0.218919731869791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.53719007382059        9.51522242799560        19.5513884485812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.84272585242659      -0.604813761418469        10.1555868515920     
**************************************************
     Configuration num.    421
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074035805556643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87682559892207      -9.442303246252698E-002  0.105641580896022     
  2.822281129309752E-012   7.84754940580310       1.157554040522137E-002
 -1.426722055140842E-012  6.388866407400823E-012   7.74640454255262     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69746317987245        2.65709644260291        2.29469062485037     
   5.69444786804084        2.63559837663862        6.05674223222969     
   1.55874989583570        6.56617537637750        2.47309020333322     
   5.53375145936163        6.55299475271645        6.39814273049652     
   5.35218476062519        6.54051217864448        2.29705389450890     
   1.51635010898383        6.74392758121716        6.47285651227567     
   5.32592835022059        2.65647572329611        2.39440996114985     
   1.58630605972786        2.63382456602498        6.16860723078542     
   7.51903885840553       0.738015835719446       0.400026492463895     
   3.51484344372179       0.702468292452638        4.33240448293974     
   3.43836310971710       0.709298726941507       0.394209972076181     
   7.50873792490053       0.694751344920352        4.23690723860498     
   7.56682211761070        4.63789110432907       0.522250668838586     
   3.56413683177354        4.66998834486604        4.30132692173066     
   3.54467702883520        4.68216886992545       0.423090681053792     
   7.56302869790956        4.82477669067886        4.28467211905940     
   7.61262466437073       0.225039225840363        2.39559990130476     
   3.55729415396224       0.417669849913518        6.30017060168118     
   3.58024019985738       0.894670035992844        2.38863890553019     
   7.57849714696264        1.02588053612907        6.19555716317690     
   1.54892623096802        1.03081636814711       0.440531310934518     
   5.63685633262970       0.652415258722763        4.42046343505019     
   5.59828993067482       0.628245961433798       0.761178287877330     
   1.64100318220310        1.10288988560711        4.24126788393540     
   3.57282442942123        4.55894408288825        2.38693637573950     
   7.69462643529223        4.35208893085491        6.23576440195391     
   7.27464133314945        4.99778027664636        2.40526454263559     
   3.27592533309006        5.07191661281544        6.22457421116991     
   5.53959469143337        4.75345694248725       0.237922913326661     
   1.55545123106141        4.51365760968783        3.96286668577893     
   1.65281330989029        4.82324621000897       0.826854741478453     
   5.46213549429358        4.98973072375172        4.57654313317062     
   3.58158805998730        2.74235763756742       0.237682748987175     
   7.19140266489851        2.61689944091602        3.72916240959450     
   3.36932265048452        6.72789396492313       0.597835451387575     
  5.267482197868237E-002   6.72421649498149        4.53836302665983     
   7.44947265394075        6.63217396910273       0.146157198903185     
   3.44621675245200        6.69658959258613        3.81662861238208     
   3.76961061091894        2.76496655832619        4.63376866529731     
   7.51464067022532        2.75986177912937       0.584654351325214     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.098527220925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.681817441415216       0.482295112234882       7.584250264101065E-002
  5.726062253212053E-002  0.640240536319163       0.732977286230769     
  0.155478631003698       0.452145319590196      -0.643633964405218     
 -0.226139081598167       0.569540283479517      -0.533612409482880     
  0.375738445341652       0.575863569386674       0.150304337268168     
  0.517508781254050      -0.415445770078593      -0.810522802970051     
  0.174441432514826      -3.070668646161289E-002 -0.846777104459855     
  0.456102573224321        1.11263034927237      -6.482203594444087E-004
  -1.18916096761059       0.312958605325167        1.61899529384307     
   1.48205792716512       0.664033926435288       0.113322789881218     
   2.24408500008945        2.28229753953767        1.41006791241747     
  0.851763827710092       0.350591934334807       0.321881608414163     
 -0.976075531294439       0.693734119048981      -0.440481642170264     
  -1.03474385504730        1.76359352325346        1.00081110336942     
 -0.110019220484653       0.421961092168550      -0.457561095681369     
  -1.30397504566884       -2.77105348619474       0.539979842208264     
 -0.259259426423934       0.274344652920263      -0.872088924910913     
  0.120664038082643       0.339171604494276       -1.66801900204330     
 -0.310065165227435       0.645035862598580      -0.272298589374603     
 -0.326995802465648      -8.969652049478892E-002  0.284741872648630     
  0.532024293856426      -0.411287401067089      -0.457167999683691     
  -1.91260874406419      -0.779504382927466      -0.152553481045632     
  -1.06191133188185       0.370440904247652       -1.02779781765184     
 -0.596460669545784      -0.340248080560285      -6.826379398489878E-003
   1.24267848678509      -0.678257633979325      -0.566357975840145     
  0.393497848083522       0.146271226602608      -7.489121717050537E-002
 -2.000747652779482E-003 -0.184302029331327      -0.235709370302394     
  0.270861333097847      -0.589018289704973      -1.554725619822436E-002
  2.038461564233484E-002 -0.420503575351320       0.215952852470654     
  0.390589374305304      -0.237840873013298       0.458059699643179     
  -1.55308298612059      -0.630096479017968      -0.814865464318962     
   1.16654082307191      -0.407713787457219      -0.416078597019461     
  0.109898589886145      -0.164871864215571      -0.215718886797838     
   1.06171007297362       0.587377822789068        1.22569055536498     
  0.280021191877688       -2.17845798061635       0.457896719675531     
 -0.288557564262192       0.938888633190183       0.279082688769870     
  0.284446251779339      -0.286169549112278       0.225996465867018     
  5.131252682666178E-002  -1.03767743997809        1.19169058535780     
 -0.272763206047213      -0.744776912473194      -0.189425976352463     
 -0.135868159651525       -1.22486927828976       0.410075324058557     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.4342690603250        6.13368309795367        19.2815475315292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.46531674365866        2.77751747799576       -5.28015317816416     
**************************************************
     Configuration num.    422
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.074035805556643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87210933689719      -8.923732035660130E-002  9.930640271725777E-002
  2.820383656881355E-012   7.84615652549153       1.117071077265922E-003
 -1.427507704991991E-012  6.399558605921429E-012   7.75067013449991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68926758938783        2.64286448074797        2.29952230651593     
   5.67517436044225        2.64785318977467        6.03948616984480     
   1.54703135071918        6.56186842058774        2.46466097940409     
   5.51813197593844        6.56879255848872        6.38403454330644     
   5.32520740063274        6.54831733958527        2.28316564638088     
   1.52585994992674        6.75528110369851        6.47805389862216     
   5.34322795737939        2.65556445724837        2.38745112470110     
   1.58383264607756        2.65597840389689        6.16591755596514     
   7.51999208734667       0.740341787969692       0.388397565358603     
   3.49880171606695       0.706192193377214        4.30440367255420     
   3.42405108994510       0.702974962577668       0.415147614149639     
   7.50116301077796       0.673398625695400        4.23916267366711     
   7.58041660512217        4.62525713998005       0.499781076868257     
   3.56456907374391        4.66177990038574        4.29302700119126     
   3.52737565073229        4.66595835090200       0.439087841327128     
   7.56878950118293        4.85221448942915        4.27631202419698     
   7.59105842489751       0.175110394266592        2.38622335108429     
   3.60038194338737       0.411169031722099        6.26898141794459     
   3.60319161654362       0.880866846450503        2.38753482641021     
   7.55321251681222        1.03274930715779        6.16938655344885     
   1.57055910477385       0.991107520935020       0.420532042726419     
   5.62593945443561       0.616035153411846        4.39283876712123     
   5.59009648769353       0.643544492158034       0.775182029741695     
   1.63510793552765        1.09818963162490        4.28093115903983     
   3.56536685240981        4.58241733187981        2.41174250835884     
   7.63894817603200        4.33205958746601        6.20236834760497     
   7.21673240627520        4.99676497888189        2.38997794993529     
   3.29541265032240        5.06450196609450        6.20836263921998     
   5.55500517551464        4.77739285445734       0.228064377091331     
   1.60602087713542        4.52293848107900        3.95404505055223     
   1.60693387819772        4.82599669870035       0.835737384495337     
   5.48409901538211        5.01152919399503        4.54120717955761     
   3.57861754686544        2.78710421508400       0.243899797962012     
   7.21175832925628        2.64322393132017        3.73640325729888     
   3.37437755697326        6.69604814926429       0.597928285916613     
  6.938528014058029E-002   6.72380448972731        4.49533920855254     
   7.47280511589228        6.62962436405860       0.118642438597629     
   3.42270650152378        6.67835650034613        3.83469476197425     
   3.77308800715835        2.77319124530209        4.63000207333395     
   7.51336244237632        2.77201586128124       0.498522973593055     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.883125806591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.726239161815423       0.498489402763620       0.153499697106702     
  0.190889068603827       0.526221174856041       0.806825046676600     
  0.298893741129444       0.415399124295852      -0.705283390841901     
 -0.225719783049615       0.431027357026737      -0.440643304805738     
  0.470380565439514       0.530404490242200       0.203482689254588     
  0.759896256524035      -0.437575631334802       -1.03961439559867     
  0.265943610822496       6.685942776033342E-002 -0.769345935536064     
  0.350283574891492       0.958560767907896      -3.188610662817471E-002
  -1.33855252500718       0.139412794711687        1.53300306035052     
   1.89941139899333       0.444941490906502       0.715425526886656     
   3.11680561561842        1.81335167197036       0.478661603562800     
  0.762449372323465       0.764835946941126      -5.764386106883572E-003
  -1.72033096347032        1.30549602333618      -0.380857096888278     
 -0.522875222335953        2.11916033777620        1.40131893299705     
  0.112072572421273        1.39424123454814      -0.510046023483364     
  -1.33263507756475       -3.42999221690116       0.261709521050268     
 -0.154529562624695       0.660746254001215      -0.802628939169397     
 -0.165428584749246       0.418973672238904      -0.581052360376863     
 -0.581460258307604       0.728568522596753      -0.495088940344589     
 -0.251293892496731      -2.998354129406190E-002  0.659900759459302     
 -0.368224689469948      -0.158895183280002      -0.393427820901368     
  -1.75321895402920      -0.550895642585519      -0.214364368768749     
 -0.777301875704673       0.390435867986881       -1.20102939418437     
 -0.702917467820049      -0.273516255953493      -0.272641984904439     
   1.21268899120588      -0.868513849726204       -1.48552187526502     
  0.666653935937784       0.340122637621477      -6.829674612892864E-002
  0.322037000967984      -0.301509316162328      -0.255024956515685     
  0.111235344061930      -0.676704231193598       0.418908818004429     
 -0.450337178193368      -0.532679964891806       0.250659127996906     
 -0.506242345499506      -0.302864771485561       0.526198391593228     
 -0.577004129130116      -0.837280204078423      -0.790806599284551     
  0.864900903709068      -0.472805088585335      -0.348969797816690     
 -1.103903277367973E-002  -1.40848289408855      -0.287356242193083     
  0.927167714495232       0.134196921414878        1.10708860714748     
  0.249802446981221       -1.31121072425224       0.237626656743897     
 -0.117881331098464        1.15625705551610       0.602776500905931     
  9.771164515140678E-002 -0.269040413344679       0.265513216998419     
  1.992161548066109E-002 -0.625150050173273        1.03872924329706     
 -0.372389848580006       -1.06802659557041      -0.311938596796526     
 -3.997278373442589E-002  -1.67658567335218       0.731509671429272     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2965025078709        12.4149179520455        19.7500112055864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.05773396963378        4.54415522882260       -4.29224378208128     
**************************************************
     Configuration num.    423
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.085228404110864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86721504332347      -8.281165204474056E-002  9.418332374615300E-002
  2.826537022658537E-012   7.84491890116887      -6.503633912932770E-003
 -1.430582119472811E-012  6.406931260134907E-012   7.75586419682803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67870356689726        2.63214795713237        2.30730702244596     
   5.65498067889894        2.66185633846295        6.02750234711584     
   1.53658569132549        6.56066062268866        2.45780739865720     
   5.50340063538086        6.58577569076401        6.37198513161011     
   5.29912405783963        6.55763866910682        2.27278256350091     
   1.53581524058476        6.76605640998905        6.48342965502909     
   5.36057701584418        2.65455192916148        2.38202805969542     
   1.58331934001969        2.68142691637295        6.16403864478084     
   7.51737339605010       0.745324650427462       0.381467914591833     
   3.48709190573356       0.712385182820660        4.27974505614428     
   3.41691274653702       0.702978493066457       0.438602549529822     
   7.49623416070272       0.655435804501734        4.24202700909405     
   7.58882502543541        4.61689997967716       0.478929365014882     
   3.56318370460926        4.65777855679131        4.29140279062707     
   3.51130950578793        4.65430431047337       0.455653740340089     
   7.57124269009495        4.87436271622957        4.27184308922836     
   7.56858409981050       0.135255596949590        2.36553626713935     
   3.64052584750500       0.411218636704341        6.22858208137996     
   3.62051189524015       0.876803621667146        2.38253320894355     
   7.52505351027125        1.04067770359062        6.15599810134700     
   1.58935534969501       0.948323975305216       0.392331546537535     
   5.58975081050460       0.572372636683069        4.37023607890198     
   5.56695541352313       0.664526560947478       0.769589904317970     
   1.61879026732695        1.09000044098615        4.31810827625078     
   3.57820194313689        4.59156148136253        2.41801231341510     
   7.59220850562460        4.31579551858928        6.17229463003398     
   7.16576224844706        4.99518920550166        2.37212196142557     
   3.31647987640729        5.04880168170793        6.20145995139734     
   5.56427199404482        4.79446777628550       0.226197657538543     
   1.65054189506871        4.52745350453471        3.94986299699987     
   1.55180517782446        4.81971607947272       0.835964589277242     
   5.51848501438232        5.03112078231195        4.50388692302799     
   3.57598991210938        2.81697980791487       0.248862356725046     
   7.24765060855344        2.66975631110580        3.76000921939801     
   3.38422399685575        6.64564808165875       0.605400769172677     
  7.792393686531300E-002   6.74025049971114        4.46402841722524     
   7.49743561581006        6.62993350662018       9.870957134330327E-002
   3.39999995504733        6.65074523650256        3.87213636329948     
   3.77052403770153        2.76691616141791        4.62245226448799     
   7.51199093552041        2.76305574266644       0.425734847035659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.672892146369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.768613806520367       0.481567862019718       0.200976128048268     
  0.304796453567263       0.382287737589406       0.876326019604856     
  0.434227077766396       0.347068032793716      -0.759274129449115     
 -0.169595309678339       0.300202856170850      -0.364126062458498     
  0.614002403102492       0.474776327912791       0.283068483612622     
  0.986148872359072      -0.444024355089230       -1.23238243549818     
  0.468089103784727       0.180184386169697      -0.627358669869961     
  0.227304383523796       0.761869265432168      -7.570121807618777E-002
  -1.37741486441024      -0.116385338747156        1.49655538893792     
   2.08035846001997      -6.810027165812697E-002   1.25281183880726     
   3.81116450754551        1.00559864910326      -0.491095787191914     
  0.235815849707585        1.20233889148585      -0.235565206838389     
  -2.68797552083517        1.42247055688618      -0.531465545080668     
  5.905973499286783E-002   2.16188181955556        1.39146362563396     
  0.307159957422320        2.05073691145932      -0.566861961162204     
  -1.32077945050670       -3.63909483188492      -1.929767245789820E-002
 -8.893952521954547E-002   1.06252500675937      -0.536737965683556     
 -0.489776370921284       0.447462137830864       0.308309671359439     
 -0.778081824438152       0.818224986295881      -0.415634398227752     
 -0.206159489910910      -4.349229937173084E-002  0.766200564733364     
  -1.28259698171295       5.780436961478774E-002 -0.380773940706204     
  -1.08159479387926      -0.260456165082916      -0.299277013795390     
 -0.401965914699885       0.341635119423063       -1.29806876037491     
 -0.596377626694219      -0.125333806970225      -0.460187145200176     
   1.10663688667501       -1.03241083997742       -1.75940004322387     
  0.854316357247337       0.522087659738992       0.109536680785865     
  0.591563544584884      -0.361443879182033      -0.151374412618738     
 -7.321355437739872E-002 -0.698869445687650       0.676711724667420     
 -0.750394511095178      -0.585854582238395       0.231841752404137     
  -1.23329575602953      -0.370287687958293       0.576280559761388     
  0.713859491572892      -0.888822835836446      -0.609478050551755     
  0.440380805198432      -0.510672293544873      -0.206427776227182     
 -8.194938638239266E-002  -2.41296433236413      -0.344711247111659     
  0.613065721159714      -0.171336179934892       0.832440144776613     
  0.150984733883263      -3.069596950108470E-002  4.239333886047780E-002
 -3.928405168049841E-002  0.694027218628116       0.789161451753364     
 -0.139909751093475      -0.307977630867569       0.256491987511556     
 -3.435242078272315E-002  3.221793285530997E-002  0.798569459624225     
 -0.417349944975694       -1.14578165516357      -0.478381924896286     
  2.338845116378188E-002  -1.53379413194410       0.954331223214473     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.1892054843061        16.0448807104897        20.2462842856436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15744524414484        5.36711141568902       -2.57372941159142     
**************************************************
     Configuration num.    424
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.085228404110864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86253327486788      -7.770698611409331E-002  8.946821441768076E-002
  2.829767976823633E-012   7.84293902982439      -1.309464855741345E-002
 -1.431333585698616E-012  6.407752871638459E-012   7.76223418462468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66518283506702        2.62353777273269        2.31715974438197     
   5.63501489549108        2.67765801736844        6.01990340447697     
   1.52658412791484        6.55866395872195        2.45017239274869     
   5.49017839019415        6.60030691843610        6.36018875720498     
   5.27669635956112        6.56726894636186        2.26520253730824     
   1.54894209207031        6.77660999509990        6.48772332281771     
   5.37926926278692        2.65373657401950        2.37542342726322     
   1.58410268310592        2.70860459560009        6.16259039008867     
   7.51236169383777       0.750367199791224       0.378437456140207     
   3.48077571252595       0.718755981806976        4.25887402910216     
   3.41725949861143       0.705935078141189       0.460922535994175     
   7.49178346379657       0.639502562603592        4.24264629973259     
   7.59128070419733        4.60926042911476       0.458619624021460     
   3.56030560060692        4.65706746280159        4.29554346491832     
   3.49583436690845        4.64622962970626       0.473107109094580     
   7.57020188533020        4.88675934161782        4.27050666543000     
   7.54672602388434       0.105715036852634        2.33767528043910     
   3.67173976467322       0.417805903816495        6.19268000821883     
   3.62483780132544       0.881865641721088        2.37357141622599     
   7.49336829113119        1.04569326037756        6.15397981162053     
   1.59044911421745       0.900183646978377       0.356983507950952     
   5.53817993643160       0.526163325524497        4.34222641505834     
   5.53831767727110       0.689665907573141       0.748592810275217     
   1.59333592809518        1.07583314291061        4.34863227104032     
   3.60787899470871        4.58220117745171        2.40227595897861     
   7.55525663303700        4.30718202642284        6.14689713807232     
   7.12651123905857        4.99012244552605        2.35243071267055     
   3.33505647836319        5.02658856540686        6.20711526319154     
   5.56313342808841        4.79894174212234       0.226480136462166     
   1.67881660477480        4.52461894784025        3.95458788538845     
   1.50936638971844        4.79935708736333       0.826375236431114     
   5.56233492660559        5.04071642119786        4.46702083779069     
   3.57258954498512        2.81548484378919       0.248823852254021     
   7.29200055740245        2.69295014872124        3.79626769377358     
   3.39655783195070        6.59265666184238       0.618108456161938     
  8.446487569825147E-002   6.76290089644085        4.44380425812033     
   7.52190594384927        6.62730954109072       8.167285826738234E-002
   3.37623141715727        6.61957729215100        3.92220483870160     
   3.76248036260437        2.74193128997269        4.61033166920042     
   7.51479449065617        2.72914510878400       0.370385047506996     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.532611237293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.768773716000502       0.435378637200973       0.224907255045323     
  0.362080669253899       0.230450774164735       0.933241985095401     
  0.548542611596973       0.277859971777320      -0.780473210927260     
 -8.600833159609921E-002  0.176264661714034      -0.306101216625079     
  0.768459524368547       0.402716437387324       0.389749207231125     
   1.14435243066746      -0.459578995868773       -1.43162920293361     
  0.649999018672539       0.272811710871431      -0.467404775020412     
  0.117755692188324       0.517652861795521      -0.137281353742341     
  -1.43519812803728      -0.590207530350693        1.42734844721089     
   1.90275129434948      -0.468019518782167        1.68441734684796     
   3.89995005743363       0.520041713470821       -1.26402202489460     
 -0.370025191253271        1.73468328432572      -0.288676208051945     
  -3.66997548985045        1.12659943180927      -0.721210264550654     
  0.578358441303031        1.84895206137089       0.983109146839330     
  0.538696468266103        1.79053703503398      -0.945040596546672     
  -1.19496157299565       -3.35889340532734      -0.293501538136972     
 -6.261655450952218E-002   1.36990221086216      -0.236855495850719     
 -0.709811534339754       0.449915057523367       0.962985177619836     
 -0.932406406201823       0.749598506251389      -0.243228112393043     
 -0.202512574184854      -7.589484421427052E-002  0.655679622705478     
  -1.50202948592854       0.202934631375285      -0.301904514158984     
 -0.243270499696209       1.689592122056418E-002 -0.378476059806534     
 -5.848831181224488E-002  0.216610433182270       -1.25319050011074     
 -0.223454028016098      -3.515401712830127E-002 -0.577331412439252     
  0.920246974690447       -1.07200500770041       -1.09866924827158     
  0.988616155578256       0.596621120133857       0.384227243665533     
  0.802865809989345      -0.415797671002923      -3.286407411424933E-003
 -0.181932164388656      -0.674396849652259       0.706771132841377     
 -0.865749903950984      -0.593343490413160       0.177375400280291     
  -1.57486731296260      -0.411094929954365       0.533456081388059     
   1.87578575081230      -0.798027844455921      -0.330896046024731     
 -0.157071911309590      -0.511861552178354      -5.585110858855895E-004
 -0.121162761075567       -2.69087689646408      -0.349409547805926     
  0.228685973323400      -0.353312860895263       0.492577407369790     
 -2.281437193246810E-002   1.17767785773321      -0.123431200503009     
 -8.398609989472216E-003 -0.268374774785828       0.824337122519071     
 -0.394979071703084      -0.402262966008299       0.198005245526883     
 -0.116492749894928       0.567135208906140       0.439567851163740     
 -0.451082376990255      -0.825880343645123      -0.595430554626340     
  2.706273616660520E-002 -0.673891702819510        1.11227729792916     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6662153636647        15.9353183600482        19.6457695229769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.24100380703295        5.48954836105165      -0.952537267075616     
**************************************************
     Configuration num.    425
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.085228404110864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85803480890576      -7.351121472028654E-002  8.301775475613771E-002
  2.829245600522941E-012   7.84246294383786      -1.757335290255349E-002
 -1.432347588644086E-012  6.409745072586787E-012   7.77003065013321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64775941270921        2.61620939533736        2.32796986836678     
   5.61418582307143        2.69581707980532        6.01414752164831     
   1.51877218231775        6.55894259302392        2.44419354730875     
   5.47903697692751        6.61711777840322        6.34883323707878     
   5.25891654951773        6.57965185761779        2.25902188600287     
   1.56602636382061        6.78774644797055        6.49186520581880     
   5.39954518589282        2.65255956315619        2.36674591398206     
   1.58406547133719        2.73934414616954        6.16230760434912     
   7.50471509370130       0.754261571362244       0.376461638211056     
   3.47972832723193       0.722691107798272        4.24117173934637     
   3.42700586597409       0.709736900642323       0.479637659372876     
   7.48620265317720       0.627925163255897        4.24153737338695     
   7.58701931608311        4.60453204721043       0.436359840143200     
   3.55706635068576        4.66088268838991        4.30347702366241     
   3.48111438179937        4.64318013527385       0.487494296612068     
   7.56700924802646        4.88980904401506        4.26959660032609     
   7.52071260623415       9.371297798904078E-002   2.31199779536107     
   3.69641990462806       0.428790355178748        6.17188427941766     
   3.61634810721085       0.897247153733450        2.35891192160702     
   7.46159121886628        1.04922335165563        6.16290786341262     
   1.57411891560289       0.853463485641438       0.316056889086409     
   5.48400678022525       0.477689500409087        4.30978598821424     
   5.50946491674726       0.720957406833802       0.707453462354484     
   1.56094577919834        1.06137270732836        4.37085114866182     
   3.64942841135928        4.55800942515932        2.37552007795349     
   7.53524515961291        4.30753626105253        6.13225312862349     
   7.10157175888083        4.98502386572289        2.32857807114992     
   3.34992085505030        5.00000000872727        6.22063793224804     
   5.54644530739894        4.79232226493787       0.226761026707506     
   1.68428594000853        4.51404927106960        3.97003861382510     
   1.49655265852596        4.77048198153482       0.813042181266824     
   5.60892352682203        5.04306533226529        4.43027395407739     
   3.56556204115470        2.77707137668902       0.246372093768238     
   7.33630898769161        2.70937866855277        3.83979630142401     
   3.40780582091622        6.55452750921644       0.632634227578511     
  8.896146153059664E-002   6.78072132220086        4.44065297528725     
   7.54064904132717        6.62247728841763       6.857911060395118E-002
   3.35198036779524        6.59706856376198        3.98004385303616     
   3.75023380250878        2.70820142176593        4.58808863490056     
   7.51655444532942        2.68773840026082       0.333301684694796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.590046980491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.698377492587697       0.389054585576234       0.201874851069944     
  0.374123732667367       0.102679220005588        1.00381311130076     
  0.530199752272287       0.195338369625281      -0.775378081469413     
  1.080374482609909E-002  5.760839461159058E-002 -0.249955231416159     
  0.939946309532040       0.300803642006642       0.464793962041024     
   1.19611069407174      -0.493100505041937       -1.58155452094235     
  0.747613421122061       0.340890280735018      -0.364145136122121     
  5.422176568390638E-002  0.236402775234615      -0.183723398609159     
  -1.52835408814842       -1.14205714357520        1.23416750208371     
   1.44723142296206      -0.727186218978130        2.00018353718852     
   3.18464473243471       0.466795373664879       -2.04278977996333     
 -0.889983226400466        2.23031716020127      -0.198429423824260     
  -4.00434170036163       0.885972499622382      -0.771200576172166     
  0.840511478995278        1.31916760912026       0.410976383662939     
  0.796048439449104       0.685300368694937       -1.59550854462853     
 -0.963113333777070       -3.02697972411330      -0.530253154696497     
 -4.395580623556793E-003   1.51658110663485       3.853805166176340E-002
 -0.835449818685632       0.439304613408426        1.22315652173153     
 -0.989242694751349       0.596516401751027       0.206485066787629     
 -0.223049232029612      -0.179511088982968       0.327881115800048     
 -0.868646127581564       0.271524381598119      -9.569745785697499E-002
  0.513311469358626       0.217614115142597      -0.414699925543926     
  0.167045822471038       1.024419185523887E-002  -1.01933075472506     
  0.350080281321524       4.780328288928157E-002 -0.603076191012436     
  0.674469035477586      -0.968926119029374       6.025387980207558E-002
   1.01190989643937       0.588233860094101       0.681274691016355     
  0.946705952662463      -0.409558797640191       0.160402814220088     
 -0.242930710314183      -0.635731650419248       0.597489061333025     
 -0.724786663063499      -0.561790074470533       6.277130443236140E-002
  -1.43366959629314      -0.370349212633212       0.417500621611151     
   2.17714791295469      -0.693658896450285      -0.189143712914716     
 -0.845012596200447      -0.447175974852851       0.212022966169775     
 -0.174708868005338       -1.92161517574296      -0.263269305200802     
 -0.150315060779012      -0.404846025120747       0.168276630933194     
 -0.179008043781179        1.87844940820562      -0.192145598388436     
  2.452342709707892E-002  -1.21544537361598       0.785624845934045     
 -0.602106412895466      -0.477164156447263       0.136734815639504     
 -0.204590122805117       0.878356459328974       9.038421084574948E-002
 -0.400586739817526      -0.321710705972940      -0.654465696964396     
 -2.455306906185204E-003  0.375363708284458        1.24694322152547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.0548083543877        12.3495533420763        18.5311556614929     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.67770775383377        5.40993888594921       8.328113050369060E-002
**************************************************
     Configuration num.    426
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.085228404110864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85363360167821      -6.902430581957125E-002  7.573499926294604E-002
  2.836438375201317E-012   7.84227765580676      -2.035264745023535E-002
 -1.439816670623218E-012  6.417878040996760E-012   7.77834996366530     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62784155056404        2.61035791843405        2.33861038820104     
   5.59394073733815        2.71498519494039        6.01191038912885     
   1.51473517097618        6.56036766651258        2.43987207461177     
   5.46703369189404        6.63380229959523        6.33657690405648     
   5.24518986826785        6.59348628049938        2.25562708415206     
   1.58782834764328        6.79864847507992        6.49509164405613     
   5.42202866978680        2.65123594107088        2.35698935850963     
   1.58500106355443        2.77239191730817        6.16081080578640     
   7.49242370293168       0.755058871953308       0.375756228246984     
   3.48156161466567       0.726066472391240        4.22770780479121     
   3.44372814210015       0.715524166121412       0.493263391105996     
   7.48003785303251       0.623819694264060        4.24026916152476     
   7.57595692066082        4.60246671456515       0.412346051388644     
   3.55555198856875        4.66815179503338        4.31385746772391     
   3.46845233406697        4.64148923050799       0.498187171717587     
   7.56196995484855        4.88557803778576        4.26695090856626     
   7.49047447296515       0.100038706178354        2.28922566932253     
   3.70734059259239       0.448855703436717        6.17323502106181     
   3.59238169428599       0.919309017783684        2.34637032352142     
   7.42844513831449        1.04963506588260        6.17705545953952     
   1.54920950137826       0.813195085452356       0.274427007207738     
   5.43888893305441       0.426780388189001        4.27220726777714     
   5.48561551853015       0.754055434101905       0.651517491824496     
   1.52907136795957        1.04918840811163        4.38627345321279     
   3.69760962064948        4.52019161647903        2.35009341577328     
   7.53443345546303        4.31672712240756        6.12944263682021     
   7.09373660836094        4.97598881312430        2.30903094932829     
   3.36303332766920        4.96746582652726        6.24454378838956     
   5.51854609665379        4.77873980768376       0.226034875830845     
   1.66581108180055        4.49233115031566        3.99303385738549     
   1.51800700455934        4.73237907818986       0.795345720629324     
   5.64583458450099        5.04071087820505        4.39550074943804     
   3.55574416419195        2.71166666017739       0.237637302644918     
   7.38186167886817        2.71957512812782        3.88805793721357     
   3.41696373965646        6.54278681684468       0.646842438620661     
  9.113281513129566E-002   6.78072358932982        4.45179188740920     
   7.55285629045194        6.61340350170715       6.186525481833324E-002
   3.32763149908736        6.58288594416419        4.04476855385370     
   3.73501172934319        2.67385300758444        4.55641510970012     
   7.51788178280318        2.65247794855520       0.313172501070842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.821004976118     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.570212230337541       0.384374687902043       0.146583200138572     
  0.324399715875661       1.968209215040274E-002   1.05680293742740     
  0.430299171580952       0.102607312700453      -0.753468424236592     
  7.772156942005674E-002 -3.296564459244489E-002 -0.181468287753334     
   1.07843448291202       0.120525210249033       0.480812273126506     
   1.14655641507331      -0.595649237050651       -1.68056224243134     
  0.746679403439068       0.379321607890632      -0.299875486530051     
  4.309401888706689E-002 -4.471620417012256E-002 -0.192002249535354     
  -1.58612052537934       -1.59330238579044       0.853677468534306     
  0.870742464687317      -0.929195663113959        2.23275306266826     
   2.09320228848270       0.482103766595338       -2.74289880041132     
  -1.22617816719042        2.34705138642919      -4.531096968243728E-002
  -3.45276860667271       0.810972454031332      -0.497245980551774     
  0.763040328187613       0.731362392305456      -4.866542249095246E-004
   1.09102178444171      -0.327907160912474       -2.30275522375978     
 -0.704391733696151       -2.85400021413384      -0.607595419476776     
  0.130778937302062        1.49341728886552       0.378019711761817     
 -0.820978229141924       0.387207326544391        1.15630696728936     
 -0.934948100448091       0.400628574720568       0.648507460310724     
 -0.254419022840428      -0.278245550441033      -7.005047495683205E-002
  0.113884981694127       0.348237311272076       0.269921607044618     
   1.07052193212377       0.357902334932558      -0.380482729108961     
  0.268021668201163      -0.206216129093721      -0.667363745608304     
  0.908111654857398       8.955768835486047E-002 -0.587754341230641     
  0.451776462872684      -0.793980333710141        1.14649013438674     
  0.875409300366279       0.556129685696010       0.816371393900747     
   1.01317654642158      -0.356475234898187       0.220337612476092     
 -0.289096389111889      -0.577917968354286       0.388587580792735     
 -0.362804148871838      -0.503669844702411      -6.471368370028455E-002
 -0.801729392151679      -0.218125239194838       0.235966971703440     
   1.33424038550193      -0.563891142504666      -0.226568792598452     
  -1.48393384409603      -0.365425593491507       0.405926228274332     
 -0.212610225816270      -0.535633612568317      -0.180179000550439     
 -0.544350322092669      -0.406190965995734      -0.107143654307818     
 -0.288854014583325        1.80398096667841      -0.153039524455830     
  3.269790795971163E-002  -1.54307421395413       0.673247528771937     
 -0.725548115709780      -0.506556283768063       9.093524291872021E-002
 -0.307263856259720       0.978355276797768      -0.197020042774433     
 -0.238573441700312       0.242828788157227      -0.614695258842401     
 -3.942209058227648E-002   1.23734270361482        1.35032819350547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4935734029668        8.68677483048978        16.6208730862621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.57534233848807        5.25602813293686      -0.198925645432134     
**************************************************
     Configuration num.    427
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.085228404110864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81299376389165       1.479478312446065E-002 -1.404284142612245E-003
  2.600516263504346E-012   7.82574119256958      -3.951455669064311E-002
 -1.559911473564894E-012  6.524847241888853E-012   7.99214093284072     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.42857730568375        2.60762911207161        2.30656014996592     
   5.43204503381843        2.86317369430493        6.53099539941494     
   1.43381238234400        6.65940556464346        2.27833359985118     
   5.56743616227238        6.70938782213378        6.23675872541381     
   5.60680403943405        6.59588573150651        2.35914852961784     
   1.69774956753358        6.67762442405822        6.11268879393662     
   5.43456448030903        2.61216871316437        2.28434261497855     
   1.66775838834843        2.82032744393320        6.44566045090945     
   7.45123869167289       0.773403249580325       0.373838621647360     
   3.50112287682282       0.849699459933043        4.31228956569992     
   3.44985864978057       0.682510989388332       0.437297310135943     
   7.41738574547253       0.775616992087374        4.50746186984157     
   7.48581434580774        4.64837199265878       0.379902355116092     
   3.43074422555435        4.64319101157619        4.17812060312419     
   3.50545810436947        4.84345304376732       0.305439210042227     
   7.31347897310325        4.62565920540416        4.41078204638580     
   7.73802764466597       0.688365373285976        2.39793356183965     
   3.70472107850682       0.542854665324487        6.28064862419813     
   3.16821373087812        1.23188988231460        2.24450285698272     
   7.24660796204927       0.751863263367168        6.43618748655195     
   1.55721596083218       0.471077597917287       0.124603299761235     
   5.39521378420903       0.378330699841035        4.26052420687528     
   5.49985679826380       0.905234644727138       0.643216693859227     
   1.51968488199702        1.03283833025731        4.68227381528432     
   3.69297611016887        4.34577205834564        2.23528654747823     
   7.50913278239094        4.56808632898711        6.39478151763037     
   7.06921589824338        4.44784258283416        2.38325000991818     
   3.41191167865944        4.74108561012633        6.13072360480551     
   5.46558516747443        4.65566647850684       0.263227460149703     
   1.48244030699917        4.36620296624090        4.15248678975053     
   1.62824218981606        5.06705470673114       0.534489549913647     
   5.44685382293673        4.89909241146563        4.46362076229137     
   3.39056153101491        2.62155582596282       0.258087464573936     
   7.16833890695224        2.67671314679457        4.24058252240949     
   3.74018081367661        6.61649638556007       0.179694213290652     
   7.71270872393582        6.59397293812078        4.49118609479593     
   7.38230143669198        6.57546730325305       0.365657889833052     
   3.15908918987625        6.64064880353186        4.04366765569304     
   3.58900696278436        2.73611756736384        4.48003402887300     
   7.79790687406972        2.70967558262991       0.360996938321209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.953780268632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.514571452703663        1.52302243403557       0.714053850729086     
 -0.320010224459984      -0.431637735930701      -0.436179240672460     
  0.193622918619187       3.392698990212623E-002  0.598354996741687     
 -0.297278525683011      -0.358348868341769       0.558572272249034     
 -0.161041792130345      -0.321273962111814      -0.315673779350558     
  2.980761923986185E-002 -7.824889332098423E-002  0.590705985312811     
 -0.161724324888749       0.433512239419926       0.528936786085814     
  8.772290543221982E-003 -0.242703897051036      -0.509251990645864     
  0.323509303822900      -0.934999121263423       0.228108773322469     
  -1.05178846283399       -1.20426905157966       9.989717985327606E-002
  0.867213989335923        1.04368984266194       -1.94949768280610     
 -0.385260938890867      -4.373587951684118E-002  -1.33378403375960     
 -0.664137598714382       0.598687759829747       0.250304189176340     
  0.391849487098752       0.473165991831920       7.113108240609466E-002
  0.376680925995451       -4.12036030613400       0.445467906597521     
   1.92007042360883      -0.560495464544292      -0.938139738914111     
 -0.793219229115204      -6.533861700025494E-003  0.329312311333675     
  0.157923823505542       0.211415294376938       0.334374272208900     
   1.45849857570245       -2.10354642064266        2.12869665648863     
 -0.551587936737293       0.345217040640828      -0.287954643835260     
  0.313968661410846       2.229924825797493E-002  3.873147241247491E-002
  0.886356022195139       0.488542388987106      -0.657986106941157     
 -0.429405228896976      -0.283070757898134      -0.224502725216452     
  0.476946980230494      -3.136582750845056E-002 -0.124751075509162     
 -0.283015460582887        1.14534048405808      -4.846853280017015E-002
  0.196908707537844      -9.395641924032302E-002 -0.196168455861082     
  0.669413727728258        1.05641668339086      -0.314992180344106     
 -0.196663397132430       0.325552487667367        1.92327679092284     
  0.780467903652181      -0.653906636408506      -0.414728291059094     
  8.796878864389620E-003  0.191509854990433      -6.211230045950367E-002
 -0.893805230675623       -1.00574037155130      -0.476577430259979     
  -1.18831213926081       0.278440034224810      -6.162655032078884E-002
 -9.366995942079721E-002   1.21747916898145       -1.02383920734637     
 -0.644308447545593      -6.194896894836890E-002  0.532463179721029     
  0.293863839330201        2.14425005628159       0.835051784447190     
 -0.553425407933697       0.185658067218744      -0.555064604730643     
 -0.860670679121210       0.975425198632949       0.312515004664247     
  0.399629575523881       0.218326708924693      -0.423345804285270     
  0.890457766436901      -0.223852884352821       4.132198738147174E-002
 -0.604826064978526      -0.153153582453416      -0.204868352693430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7484030081842        1.42660257514376       -35.7868662859186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5120810335900        14.5963116054351      -0.156987314455899     
**************************************************
     Configuration num.    428
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.099576070986699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81437908394602       1.375662237998085E-002  3.542489990742062E-003
  2.621390629892677E-012   7.82155547145371      -2.541718968276141E-002
 -1.557015778392950E-012  6.523243794411444E-012   7.99090138493410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.43635133692093        2.61531183820211        2.30921692310807     
   5.44195344342960        2.84599681552636        6.55068777271076     
   1.44022560306216        6.66010893415251        2.28824877286318     
   5.57573936376929        6.69493693078974        6.26045867556657     
   5.62746304359444        6.59029776233254        2.37209876890208     
   1.67508135015879        6.67258914979461        6.10443442208609     
   5.39633714946199        2.61157383931149        2.30222560928408     
   1.66890511519394        2.79082769391698        6.46487757767882     
   7.45529344104120       0.775789185744327       0.394255285287692     
   3.49679814104840       0.827852918134204        4.30852626931983     
   3.46104887124140       0.680357016576120       0.443016471674129     
   7.43370410091542       0.779462822717492        4.50326581622945     
   7.48355718257251        4.64881693079345       0.394299412601780     
   3.42688177936687        4.65227080506106        4.17363047517907     
   3.51160292907259        4.85049250244966       0.311700738377717     
   7.33533405266540        4.63080273186230        4.40996852370764     
   7.73452841089661       0.706785946920220        2.39421574959997     
   3.72496083541962       0.538736719673468        6.28826613567649     
   3.12393674900066        1.22649246536172        2.26988319721832     
   7.20595602454512       0.704721222132452        6.43394319952523     
   1.57424510834320       0.452817338376357       9.343122431354191E-002
   5.40718679437502       0.368204897394297        4.22383995302344     
   5.48329281698519       0.902199303569121       0.579066141394643     
   1.48201408264209       0.986762394376658        4.65132483045610     
   3.66369973321035        4.32099482181730        2.29371766958058     
   7.52334099043607        4.62457286261655        6.41668870192805     
   7.14738101180628        4.44356417155768        2.35156509512857     
   3.41265370653707        4.71517699488013        6.13735170279062     
   5.49563480792826        4.61615260017556       0.255439184858394     
   1.50579905984932        4.39095664214029        4.15779189895665     
   1.61588200025817        5.05029604650045       0.554051081110597     
   5.37105592832189        4.92798577312815        4.45737309651855     
   3.36373195839241        2.65697492267169       0.267215693313715     
   7.17426129389863        2.67491524432616        4.23227726115915     
   3.78124832675307        6.62885980853980       0.196273698435328     
   7.71554674636030        6.64707170658396        4.53475454374415     
   7.37416324476705        6.56683723199466       0.401257571780188     
   3.13784434376459        6.62355237405659        4.03050836859351     
   3.61460443698847        2.74269821317397        4.48010991851675     
   7.80769487497228        2.69980313285003       0.408255006965321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.031995638154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.692492842101100        1.79974417412754       0.745902494188381     
 -0.413125558418853      -0.473761494589846      -0.578056149033355     
  5.930903313804881E-002  7.598304328835488E-002  0.435486796267257     
 -0.302296814220679      -0.383444569562966       0.430022986791398     
 -0.176940457891766      -0.346707772950587      -0.310147420229096     
  0.221541289726103      -0.228913110687263       0.828678207387312     
  0.109644647677375       0.309537583315855       0.383036874373695     
  5.524324251555426E-002 -0.131905979129186      -0.533073767744948     
  0.284341822612340       -1.07220570958965      -0.154647924186377     
 -0.949104007230395      -0.818611411567233       0.216953065813830     
  0.724402994277593        1.47916806625958       -1.82405167144562     
  -1.28198674923611       0.166113123897829       -1.33253794517184     
 -0.251720648042852       0.329675630063359       3.677201724663051E-002
  0.407088592769645       0.348685986857208       0.820736746587234     
  0.230111829902214       -4.00552000882971       0.464548216060380     
  0.856657055338193      -0.278235597517332      -0.700514147947595     
 -0.713571765497828      -0.167484778499676       0.404798327218717     
  7.645932391423430E-003  0.275919905852476       4.053316934850382E-002
   1.91341882677854       -2.48347436636002        1.57226094375578     
 -0.284954487232178       0.664232860219620      -0.220379858419584     
 -5.978197995590506E-002  0.141551642613190       0.153390358494898     
  0.555594919323880       0.583783854216681      -0.502066042366368     
 -0.132178839501869       6.682389525323640E-003  0.231975409838448     
   1.54788652330826       0.302440257779561       0.119022019570939     
 -0.162431626788167        1.20383111505832      -0.933992176066852     
  0.217161245976358      -0.228024635062353      -0.547258408562601     
  0.260929753105481       0.951193828982591       0.332078381838635     
 -0.317295895391125       0.399097371569452        1.95365366227513     
  0.144456660088985      -0.532745796286676      -0.190512298326761     
 -0.450834332499174       0.100494974363439      -4.218971580031913E-002
 -0.461879041214257      -0.886481360570963      -0.510628987202083     
  0.522517745671397       0.167047356507886      -0.254795688310414     
 -1.871525853178332E-002  0.800806019004142      -0.818630869617608     
 -0.622299191218354       0.137195905442859       0.617736514528514     
  0.204191360303091        1.60075198660284       0.921178776562505     
 -0.705427038420739      -0.654960950132653      -0.866462372624813     
 -0.858233894290283        1.14814101470398       0.351666129414484     
  0.467232576848467       0.442892682013009      -0.285804225501685     
  0.736163303097327      -0.681802419882117       0.179896347950811     
 -0.668032725224512      -5.937471809529165E-002 -0.635941679579025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7034787101820       5.441022617354060E-002  -33.8307295096561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4308379488659        14.0490128440458        2.41442113498190     
**************************************************
     Configuration num.    429
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.099576070986699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85356770682968      -7.390016607068556E-002  0.112426901256203     
  2.504374812814906E-012   7.84254624505870       0.311443360787344     
 -1.520890859493018E-012  6.387516860592606E-012   7.81903254523996     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64158352883051        2.90303973671516        2.43994590549572     
   5.58502244764273        2.49290995122968        6.28453751863432     
   1.71027290640111        6.66263813957333        2.30169051778947     
   5.55766656002030        6.46212494314457        6.56284394986715     
   5.41536107234855        6.50800257643438        2.71953514484622     
   1.45347906134171        6.63221759732140        6.38834244447023     
   5.41794578351620        2.67109851029583        2.48588535957452     
   1.58732233391840        2.62134871537764        6.17353752349936     
   7.52206210637420       0.758237582617342       0.332904015106256     
   3.49566796967008       0.790398356679552        4.34174572243130     
   3.50953792477186       0.635055491306501       0.426638670885023     
   7.61072348560615       0.690526852485309        4.20829150916572     
   7.54516147337733        4.57612787593705       0.544113791201093     
   3.62602533088160        4.59941786113222        4.66081643556852     
   3.61222818228481        4.60214170967873       0.579195269188032     
   7.50954920339591        4.63336995263388        4.46638900801499     
   7.73150357548293       0.931048867559336        2.24677185457754     
   3.99609146769284       0.422837583191090        6.21958049631600     
   3.31724227309086        1.07029710427450        2.30008360003346     
   7.23180059584042       0.562977465297673        6.24196657379876     
   1.57932561001958       0.546812703388335        7.68879870051328     
   5.54110127721948       0.388894182580025        4.09862754487013     
   5.51280122625712       0.730919857841890       0.654262226012699     
   1.52048604599332       0.926207599357807        4.45109926450920     
   3.54207842257943        4.56103728508497        2.64817031865556     
   7.43161988627597        4.60853078748760        6.37964507299844     
   7.41083571585522        4.54077812006234        2.46944739872486     
   3.86100654492903        4.56013632856434        6.63650655342446     
   5.62087947167437        4.16387263711774       0.584069066926421     
   1.71803031989194        4.51612327742054        4.63202984345187     
   1.63787337374201        4.95904979597847       0.462032658370761     
   5.50960495753422        4.89336822390761        4.39791989503457     
   3.28335172380506        2.56914303842168        7.92341508859255     
   7.00867014833124        2.63003283770488        4.30871421267831     
   3.85995907181590        6.52084722843481       0.866728840550362     
   7.79251263492900        6.61423009340698        4.42081860352524     
   7.38987641566951        6.58556846438821       0.915181539191199     
   3.39300707148491        6.66337612653759        4.26310956656543     
   3.85529308247595        2.70820481954075        4.78145417531033     
   7.78860960786843        2.63872004270547       0.314046826432142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.903572600091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.436869366653567      -0.185412729327966      -0.450814744439091     
  0.184723200265549      -1.591848374790561E-002   1.29018180554602     
 -0.684301145813115      -0.132824663054341       0.892118834645841     
  0.271521350312621       0.452097016388946      -7.620783202205531E-002
  0.812432716311927       0.655241149789786      -0.726457285413914     
  0.377124452919033      -0.368772049557078      -0.622817816910193     
  0.243967302865982      -0.515661547116665      -8.509568894615065E-002
  4.850037669814108E-002  0.386027486105282       0.867511008533167     
  -1.11005697487087       -1.66194441706529        1.29365033453267     
   1.84959970739950       -1.63703328822189      -0.676198604927492     
   1.62079712401618        1.29289797712552       -1.94487273986559     
  -4.98577364472990       0.232952647632863      -0.336986006322994     
 -0.677432060913134       0.128709113602842       0.326263840878075     
  0.198472402135504        1.49624786650084       -1.04068290258486     
  0.181914988016922      -0.661494832438104        2.08025764870140     
 -0.369607176661510      -0.340264909420725      -0.750210688119958     
  0.675498769109537      -5.560211256544484E-002   1.18293339829047     
  -1.27969654410668       0.134816820752142       0.572047494037489     
 -0.469831211300251      -0.128781956226217        1.07989208672850     
  0.329243090089812      -0.197590070542332      -0.791877852455844     
  0.648572632819856      -0.252979765068373       0.456328010538161     
 -4.599423517748590E-002  0.570376336016767      -0.115825139798066     
  8.706625840087426E-002  0.659740108124359       1.849378275310373E-002
   3.06506439590129       0.711195698908387       0.404740054550835     
 -0.198566937716586      -0.661512985373037      -0.399400267170955     
  0.210231305389889       0.305370639721457       0.614841444758125     
  0.783708471528098      -0.224839245047279       0.677882731504845     
 -0.361631681441132        1.16145442887525       -3.79679531794011     
 -0.729022678500090       0.340758234578552       1.899744911470846E-002
  -1.58574317736339      -0.404918089056975      -0.254228365551167     
  0.547874107287214       1.116874811166460E-002  3.566181786674463E-002
   1.10796601451664      -0.290901688236618       0.805245994243309     
  5.361726728852705E-002  0.200676356153221       0.883828091141183     
   1.45344899963815       0.356242485496964       0.519856542078271     
 -0.438784801588529       3.658905086775194E-002 -0.428952648880802     
  0.371478914902131      -0.849044350544573      -5.764702134041871E-002
 -0.212885164637771      -5.988338164357002E-002 -0.749127733703402     
 -0.601987035402754      -9.969667569970046E-002  0.502516986858106     
  -1.00858900798097      -0.925804991524784       -1.00015959437436     
  8.020487185171743E-002  0.540792913307842      -0.222072493090595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.39425626183761       -3.01707690100585        5.12774455006160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8373462419768       -28.2732629878098      -0.230985016137647     
**************************************************
     Configuration num.    430
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.099576070986699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85491200095419      -7.331115053911980E-002  0.114721362009695     
  2.506912999179676E-012   7.84366529495158       0.308850487914651     
 -1.521525909803617E-012  6.390825472421815E-012   7.81682167626724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64264200487387        2.89293804631541        2.43586787640331     
   5.59558337420903        2.50449575388649        6.28562928444024     
   1.72655798889757        6.66215807002750        2.29893471664938     
   5.55755281654753        6.48205878279373        6.55586858012799     
   5.39868549126365        6.51272735619845        2.70908659436487     
   1.46193964476737        6.63677026002847        6.40026255763555     
   5.45425589620005        2.66581176805442        2.47575223429838     
   1.58850452045742        2.63830145038576        6.15472430517963     
   7.52602897299192       0.739892213599886       0.333676761423212     
   3.48771945394542       0.784235496738328        4.34681326464156     
   3.50594520066974       0.652464798823861       0.435269645144137     
   7.61648389977139       0.661875581484096        4.20707581666370     
   7.55036140334458        4.57423944435639       0.559222861899581     
   3.60804373806435        4.61245215556411        4.64106062234525     
   3.61857942245088        4.59005624708615       0.579708785194613     
   7.51179440440279        4.63945892574854        4.45658493957380     
   7.74218965323450       0.923841446486010        2.28308072664060     
   3.92745156128267       0.394445968491040        6.21360021530930     
   3.31713842838971        1.04638126482225        2.36450998997993     
   7.24053438479577       0.586293774831100        6.24483268126488     
   1.59351658105585       0.581198574342292        7.66151289179942     
   5.54229986338015       0.429970575864570        4.07531244909318     
   5.50603235084324       0.745103611798694       0.666192363262612     
   1.55627528025442       0.934359258053778        4.46360500807675     
   3.52011298787090        4.53840790289588        2.58764574937703     
   7.45097257769545        4.59689656904720        6.35103589714065     
   7.44494741965439        4.50514397172862        2.49406517188251     
   3.83746751537087        4.53896052582992        6.66645725375827     
   5.63308568530737        4.13026016972488       0.590948688542399     
   1.68818728509338        4.51753597307819        4.65159165087753     
   1.64938977208522        4.95617080497785       0.481161333549725     
   5.50075853213284        4.89808630437501        4.35721532269506     
   3.28689735942505        2.61355788511410        7.88442881537574     
   7.03315446179659        2.61635820348127        4.29896882516565     
   3.85145273958875        6.57858699256247       0.912493647957362     
   7.80869006770493        6.63984637303550        4.41277788450243     
   7.37495521484201        6.60996026312887       0.958257727788843     
   3.38509678645222        6.70853188081232        4.22820906842113     
   3.85341542420481        2.68873501148889        4.73699852862512     
   7.79649055036682        2.64343123597963       0.292284402327141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.833145537370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.472232652637995      -0.262831281923153      -0.429015636762801     
  3.103195365701502E-002 -3.400552577875773E-003   1.05539456029479     
 -0.745250532690219      -0.113067240165950       0.850203677214491     
  0.199593103718723       0.349017082988237      -4.272040166722982E-002
  0.941444502712658       0.835006650991517      -0.664810145209962     
  0.410149851098621      -0.397560346726145      -0.607835380279156     
  9.933854054645397E-002 -0.644576079711549       0.119806677022726     
 -6.450704062613009E-002  0.310374772596717       0.962077268387201     
 -0.959125481114746       -1.03899753060255        1.70055493511186     
   2.17490087022842       -1.32579686071698      -0.853473735447550     
   1.48704691014728        1.72437163243214       -1.61873668346845     
  -4.23955244655193        1.24676336579339       3.197276563315027E-002
 -0.619085567554915       9.467816225193412E-002  0.154840949071187     
  0.393771329456160        1.01522768118018      -0.922678567742990     
  6.107909760381096E-002 -1.706352881743644E-002   2.82870886551013     
 -0.365439069800292      -0.272496705791783      -0.856409166338192     
  0.699482273444194      -4.515271237452085E-003  0.361464719812272     
 -0.873397913114170       0.101797630181010       0.833087637693560     
 -0.412052278376389       0.126768228085043      -0.121834380606421     
  0.189589349580579      -0.431100333496187      -0.825977517970630     
  0.349936341742843      -0.375415935190752       0.697313765488488     
  7.668241747234306E-002  0.254337782494411       4.512174485036378E-002
  0.187475816285544       0.702004595373630      -9.912665117800477E-002
   1.70083762721719       0.576228708971835       0.322709097524353     
 -0.111802408246077      -0.502299055618552       0.527878589236368     
 -2.980134657752037E-002  0.432345833030520        1.31763019117568     
  0.711442057654327      -8.169072984370279E-003  8.124554816111755E-002
 -7.044057477318427E-002   1.50243608407752       -5.47076697917107     
 -0.829746115118203       0.545424388469429      -8.777973013873040E-002
  -1.18685636060435      -0.252219264973607      -0.481054225476491     
  0.450286921584286       0.183994602503931      -4.733223828612637E-002
   1.05561582620029      -0.368172905266714       0.993061322303170     
  9.625061483458229E-002 -0.528024786809920        1.25468382243774     
   1.39158828950920       0.551468976122712       0.693016108512108     
 -0.497701723881276      -0.894234337053557      -0.773666905186622     
  0.294661992025401       -1.78512594831844       1.478372336583654E-002
 -8.409796722954842E-002 -0.421175617134581      -0.862502176294520     
 -0.577222056317370      -0.899309534208955       0.629959901179389     
 -0.875134303379312      -0.236912702761760      -0.654432933691686     
  1.554460289757667E-002  0.233235016085073      -4.962896101108865E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.652295101998607      -0.837151756406883        9.64855713554323     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.3721360311234       -30.9789269993964       -2.18244031390178     
**************************************************
     Configuration num.    431
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.099576070986699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85700108528355      -7.118888437551299E-002  0.116222536389280     
  2.505650809352409E-012   7.84364327037046       0.302414425888318     
 -1.520125460563087E-012  6.398853201578171E-012   7.81728993668935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64330111222665        2.88403624254872        2.42996239431827     
   5.60647797882221        2.51571574483537        6.29052477836569     
   1.74094264060460        6.66297815619653        2.29537304741946     
   5.55807018967456        6.50423027306958        6.54787708593599     
   5.38564946337958        6.51793069404913        2.69508788302503     
   1.47130833694678        6.64043440660816        6.40832189790370     
   5.49086550235721        2.65905399457015        2.46582949245592     
   1.58965751519883        2.65703977403376        6.13974706837408     
   7.52830727981925       0.720735560173928       0.337863391912486     
   3.48443925762664       0.774426195879923        4.35133849849199     
   3.50751984634756       0.675799430371206       0.438911560162889     
   7.61396197086905       0.637477524130506        4.20663476635872     
   7.55454713494852        4.57365862588577       0.572187075669698     
   3.59131941201825        4.62840631010495        4.61741083573788     
   3.62681794139422        4.57670536281153       0.584564821210344     
   7.51156619522274        4.64562394711850        4.44383362689238     
   7.75923107527465       0.921416141355071        2.32411158922471     
   3.84740456780627       0.366898409244879        6.22320724735737     
   3.31222215691528        1.02486545967507        2.42636824437652     
   7.25518329169060       0.602284270232401        6.23702064999793     
   1.61018749929416       0.611351960543210        7.64465643114041     
   5.54208339645385       0.474254321946811        4.05181196336447     
   5.50565171535268       0.768248240370980       0.676571944287407     
   1.61642151295922       0.951169354464472        4.47531544349556     
   3.49615403283037        4.51149210481269        2.53518721685087     
   7.47154649445135        4.59257780424444        6.34156810056075     
   7.48967037638072        4.46954382011174        2.51943221535576     
   3.81386223014343        4.53940739339656        6.62072596618121     
   5.63451161408153        4.11122432988946       0.592802875625838     
   1.64143359055476        4.51767453839334        4.66301197866499     
   1.66621407051425        4.95206296518204       0.497145902757206     
   5.51185433043033        4.89762271058510        4.32853532980591     
   3.29144714411808        2.65622326275156        7.86366774099985     
   7.07455940139303        2.60739652303253        4.30265246424371     
   3.83339413867884        6.62648845917826       0.946448385908582     
   7.83011887478262        6.64133016274071        4.40304473905450     
   7.35773485016691        6.63135737929343       0.981779040892696     
   3.36758378913133        6.74182795906948        4.20085080459003     
   3.83418761595279        2.66353869338212        4.68071742457687     
   7.80469716953572        2.65124650221648       0.263956403823327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.009352324363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.470064181375913      -0.354236382042732      -0.378512477242121     
 -0.135446664551819       8.878341465383781E-002  0.783559100563073     
 -0.830011134816535      -8.988525100819628E-002  0.762873675716796     
  9.089245783083476E-002  0.202098726170597       1.445775244303557E-002
   1.00470731163616       0.922195076434964      -0.574731387425362     
  0.455220475611305      -0.436681798262736      -0.555347128188371     
 -8.090656501320913E-003 -0.706195922263175       0.340859497135295     
 -0.138810411428111       0.243015446717402        1.05469018364110     
 -0.700303532866772      -0.280838524600243        1.75754642430593     
   2.69531807142035       -1.04796683235645      -0.730538533474835     
   1.26569767911355        1.87507963716859       -1.30736793713276     
  -3.03686348010597        1.95277248938819       0.603320720802260     
 -0.503185701645009       2.628908496910877E-002  1.175186636812322E-002
  0.330841766474469       0.564048785653713       -1.02310985786677     
  0.201158104598507       0.251842121375283        1.17644631337334     
 -0.242184307936640      -0.259983230929184      -0.488139727686370     
  0.654426271564379       9.989039803018592E-003 -0.590607276138092     
 -0.356752593697015       5.305337741224612E-002  0.886727926853248     
 -0.315137130761489       0.367681215347544       -1.35982101686630     
  7.889167463454110E-002 -0.593076737438046      -0.592603230046504     
 -7.898763013270088E-003 -0.475568659367683       0.938943991449603     
  0.271327712640157      -7.604409968000980E-002  0.181376302551847     
  0.214425857722460       0.680439218662221      -0.182203306072105     
 -0.481261866042555       0.316103383394508       0.167618690076563     
  5.617064858762730E-002 -0.302332929093029        1.12169016359443     
 -0.280837211991030       0.564677732305433        1.58032585290134     
  0.557034989220819       0.188873444350062      -0.594568205225595     
 -4.249876922575214E-002   1.75824517934773       -4.14648637614353     
 -0.848093093714325       0.731730477418372      -0.188600732186674     
 -0.319905753416737      -9.448721081985104E-002 -0.721843083529407     
  0.191289469225615       0.275757183714197      -0.130819090622592     
  0.586019873715939      -0.386943706262927        1.01222433981216     
  0.158011950215104       -1.01770334651217        1.43389528844245     
   1.18157117416980       0.643184719470806       0.763139822653532     
 -0.441217087046885       -1.41723868252655      -0.904467004298384     
  0.188442997301578       -2.13028433318544       5.779704083852674E-002
  2.018394843001405E-002 -0.818746602805065      -0.877443863834506     
 -0.418156884507961       -1.67070727968915       0.740069402881130     
 -0.567211883548749       0.496589627128856      -0.238931680655493     
 -5.986340473126975E-002 -5.374120083973324E-002  0.200664787326017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.53077679996610        3.46410683552698        7.06809099883055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.27311181120940       -32.8912918227754       -4.24259421534912     
**************************************************
     Configuration num.    432
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.099576070986699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85216109890512      -1.328450213306683E-002  0.122112535496833     
  2.549764141374691E-012   7.85637315203973       0.210569686351710     
 -1.545053307019783E-012  6.396884507471486E-012   7.86715122143579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61337483918372        2.72914392253813        2.36858937096711     
   5.70605607588018        2.70312378438707        6.37463432501028     
   1.73158660278792        6.73316424980430        2.32882571010024     
   5.55521017017913        6.70595021711621        6.52882769639400     
   5.36176999935289        6.68514369120191        2.49404790864848     
   1.61374718143878        6.64994082853411        6.44606280957327     
   5.79476763631887        2.59504560050658        2.46885536275927     
   1.55979400524850        2.83902549832457        6.12907295333498     
   7.52774811008436       0.666073108018544       0.461981557074407     
   3.61550906051012       0.656290901472006        4.34517036189924     
   3.60500064982496       0.931952960145654       0.365432005128730     
   7.47008780852883       0.618545589565223        4.30064131167593     
   7.55645527332558        4.62648630464961       0.584038941456369     
   3.48592425284502        4.73579962784531        4.23769706040503     
   3.63448723538708        4.59528369043166       0.507103583923781     
   7.49064788195877        4.66469335673050        4.40170811147665     
  5.076827820308946E-002  0.819782976045939        2.27312075731877     
   3.68057215366174       0.438770006327206        6.25900312841022     
   3.31885837498026       0.898399017843084        2.28290523468770     
   7.19918437342967       0.418066156958921        6.33999559618015     
   1.59040213998638       0.556422406776024       0.196384332037903     
   5.51392149009261       0.575846064047830        4.05708413257549     
   5.54416984891856        1.11964929939091       0.551865518843347     
   1.56012333346609       0.851883217437961        4.53607050179519     
   3.54873774256257        4.43996454659527        2.35799484000446     
   7.40738020765909        4.99300554719832        6.41506818035912     
   7.72094588265037        4.37572715972444        2.51113655067622     
   3.61085156110179        5.15082863434411        6.55844541815240     
   5.60340045447477        4.46527189433235       0.512220418211530     
   1.61031378006148        4.50132234635976        4.32135172586992     
   1.61120167996247        4.92296002888320       0.393505760602043     
   5.47696430112380        4.85570821963628        4.35816196565250     
   3.47775090868601        2.76644840997461       0.227587013856245     
   7.53042989467739        2.64880800010674        4.66641555799327     
   3.72496654762074        6.59031042638377       0.759818939752535     
   7.84277704262945        6.66159771346401        4.27053699775958     
   7.20300886980853        6.55547040289598       0.797784225458601     
   3.30043742025785        6.74114088661112        4.32738126998303     
   3.71496338337545        2.70148647685057        4.40502677824224     
   7.74157304870953        2.65054385844976       0.249943971026549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.136838340837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498157185683602      -0.450665601438980       0.257485515456306     
 -0.217074243831483       0.282491049392453      -3.560171451527166E-002
 -0.527903416006760      -0.118189593171511      -1.973238239393470E-002
 -0.572977930214588       -1.43052479835455       0.209517380648060     
  0.609066960286151      -0.323514552096574      -1.612476468402940E-002
 -0.104151305037014       0.331137774346251      -0.383020122580278     
 -0.650760316895159       0.659867781250204       0.293557018923812     
  0.406111814455313      -0.590328616567345       0.385799411892155     
 -0.363310620422854       0.221519973770079      -0.870914074054969     
  -1.73611621941695        3.47921177644358      -0.743769105294158     
 -0.835125631285868       -3.11226001553502      -0.780707339207722     
   1.29019683600081        1.04912294389398        1.59793362693314     
  -1.02492691162231       0.390474207633798      -0.892879824104517     
   1.99158548203089      -0.212886913521503        1.82403781771848     
  0.109428450413485        2.25602475032419       -1.65783875775074     
 -2.230252035978194E-002   1.05897388148328        1.01654436744627     
 -0.800195746530357       0.633005891175823      -8.248685735124411E-002
  0.350681788894389       0.791877540421135       0.568490294516734     
  0.334395192987237      -0.131163517203745       0.811293005183195     
  0.677857706720916        1.08702361976350      -0.368155896277130     
  0.829472477567574      -7.033494643441715E-002 -0.517601918380129     
  0.707390519134355      -7.338245687744917E-002 -0.131450675431739     
  0.260256230569440      -0.458445808006831       0.255906653963358     
  0.731751570248671       0.356937325014363       0.174409325833109     
 -0.118806678341757      -0.153638760622906        1.55528052134685     
  0.346149834694600      -0.706763869255281       6.039669577587763E-002
 -0.707528120171748      -0.178345839493143      -0.676339436636502     
 -0.203425142951136       -1.11033252519313       -2.16410793242368     
 -0.581330697804544      -0.478254259229149       0.316913339209759     
 -0.683135728678517       0.103754055955677       0.357026600876358     
  0.810737713005419      -0.291399155168626       0.145802463251597     
  0.570522427619414       9.743483795198218E-002 -0.102768467667996     
 -0.682238259848255      -0.179294668904899      -0.657049551191193     
  -1.05768601357416       0.138184974266266      -0.423055644189038     
  0.262499027899859        1.07508863486585       0.451121847962892     
 -0.507229230447677       -1.76451492900163      -0.117214949381899     
  0.305775833186760       0.722229138400924       0.321011736132441     
 -6.745444879468168E-002  -3.14789541599740      -0.693578614435685     
  0.221526007472827       0.102830972904138       0.617733404876397     
  0.150662272035563       0.146230864857920       0.112335566941862     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.20301948178694        2.20477793244935       -2.01741907772216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.68130292532415       -10.4179688880081       -12.1676236852343     
**************************************************
     Configuration num.    433
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.095582743326373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85132391394636      -8.269614423288392E-003  0.121411108968737     
  2.555876495508527E-012   7.85902729675630       0.199220762964874     
 -1.546307003675423E-012  6.402562910431614E-012   7.87571936392710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61596279473705        2.70252884913104        2.36659940916285     
   5.71626780220990        2.72832459970059        6.38191002143880     
   1.71838116686702        6.74413795638438        2.33421449234813     
   5.55012002659266        6.70927296770227        6.53435240878479     
   5.37054136848868        6.70392290329427        2.46894226461206     
   1.63096512435098        6.65206622049095        6.44168305954995     
   5.81740504199240        2.59256317473132        2.47223325308532     
   1.55932614348416        2.85387969415099        6.13700212712952     
   7.52617852789179       0.664868782892686       0.464895869653352     
   3.61696510423849       0.655461530216147        4.33904148497635     
   3.61356040995318       0.930359080861718       0.343276371241931     
   7.46470915039110       0.629661521527367        4.32091673125040     
   7.55210858164673        4.63501820761797       0.568886872777716     
   3.50078881141473        4.73486875824296        4.21340510033835     
   3.62589683799956        4.62218176699937       0.476893002112536     
   7.49254661413445        4.66382664743629        4.41426445331878     
  1.785891484037542E-002  0.805988341522658        2.33463207401602     
   3.73499580170364       0.522346130016413        6.23438696160776     
   3.35069698286892       0.870690003101653        2.31133723341815     
   7.18332519422901       0.421994338931761        6.36573388222949     
   1.62372814911432       0.529782374650527       0.234235503330566     
   5.51718725448970       0.555921834982844        4.07926408366401     
   5.54438030775259        1.11502471944876       0.529528063614630     
   1.60362128549730       0.822983837879319        4.53725538561973     
   3.57970186916848        4.43881522249261        2.33247172674623     
   7.39898971932818        5.03569618356264        6.37914344680439     
   7.67643504316846        4.38505456096858        2.50840166194679     
   3.56852049380686        5.16952263529718        6.58324104986664     
   5.60990091214924        4.48920447315722       0.518872134810938     
   1.57017265695263        4.49613238207521        4.28627109848507     
   1.62371252865562        4.88765205591558       0.359492702118376     
   5.48370675695308        4.87587404906289        4.35558143509131     
   3.48024095362788        2.79501666472942       0.213476902606368     
   7.50464974088459        2.65047691933037        4.69904387534613     
   3.75742130649050        6.62071049402060       0.727741460728649     
   7.79505151545266        6.64040364905018        4.24835092641384     
   7.17866285952762        6.60795712336071       0.782975364573684     
   3.31615203269383        6.75932546100632        4.33054841171093     
   3.73512777728897        2.67846023678987        4.43346966291473     
   7.73261645010893        2.65083651523750       0.269560937270589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.164467736271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.455497018253564      -0.250837375160495       0.160037153859282     
 -0.430588328109433       0.122972754360486       5.871144681625311E-002
 -0.400491805875259      -0.200369696706694       3.287799843167533E-002
 -0.602408363361702       -1.31275296045301       0.123735713234793     
  0.605877404340536      -0.377103596598501       0.155441757833626     
 -0.283431530009830       0.473361280646041      -0.388020235804885     
 -0.775865595883585       0.622240461265276       0.200072755894023     
  0.499252658769317      -0.605684864569048       0.347490128076041     
 -0.160197227287458       0.563426441321171      -0.678854091625902     
  -1.36259197168669        3.97584525452589      -0.751256427903823     
 -0.824107558429727       -2.66863603526247      -0.304762347920142     
   1.37457522551463       0.415036105956202        2.09222973542747     
 -0.895057227871663       0.705100677182487      -0.749060589969913     
   1.30988069734407      -0.330137290890440        1.69355779424063     
  0.262524385356264        1.87036253986245      -0.660708419054832     
 -0.418905635444429        1.19614942501814       0.573091734631846     
 -0.547223201023898       0.794368672728277       -1.20822660794201     
  0.234831675024357       0.496101690901299        1.06815878959142     
  0.270264208856431       3.443507952471341E-002  0.145348949430299     
  0.923896508043645        1.14531285293778      -0.403756407226879     
  0.252826041777351       5.189517711857827E-002 -0.527756159430366     
  0.776182921663477      -2.657072282616085E-003 -0.217497267244459     
  0.360727872158868      -0.318298186430169       0.402203191685179     
  2.247453406962635E-002  0.486171579203179       0.241264574176111     
 -0.188708170231223      -0.128353677103673        1.70633613600802     
  0.458614398935566      -0.849338104975682       0.618076162358857     
 -0.448375219543649      -0.379874345362242      -0.827810724302270     
  9.434401264831674E-002 -0.950165056731268       -2.93364791846528     
 -0.733494032210377      -0.434600310046075       9.826712978153687E-002
  0.503284552539859       6.571975651867804E-002  0.397379103968295     
  0.482086633876636      -0.134325650550016       0.283944168195562     
  0.323714294209843       2.220029620176756E-003 -1.305920708970371E-002
 -0.652815786411655      -0.788028277865919      -0.641062370426483     
 -0.851875297323770       4.068748011137666E-002 -0.502101550502614     
  7.185613497679526E-002   1.05066578431344       0.452678460647809     
 -0.388748024759820       -1.10836619737385      -9.082386098814019E-002
  0.485593644734058      -0.212936461512089       0.259406267766353     
 -0.222974057458064       -3.95859217083358      -0.685295535729231     
  0.163948528107975       0.604290586860875       0.425665635361478     
  0.247241165554807       0.292672335454625       4.909090027957341E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.93389018753643       -1.34814801052552       0.634443639404005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.58097141631878       -11.5706956660736       -11.0260034303346     
**************************************************
     Configuration num.    434
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.095582743326373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85121499887553      -2.911683698288926E-003  0.119378030347082     
  2.560865834763159E-012   7.86199287947970       0.187366182117913     
 -1.549411129900997E-012  6.419111892900419E-012   7.88496575380723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61984302685583        2.67403134229585        2.36605225410417     
   5.72546258402835        2.75453216469584        6.38890094065027     
   1.70275405167187        6.75430944188307        2.33856570823291     
   5.54580568300241        6.70933253818912        6.53922056932133     
   5.38282348074102        6.72373321239665        2.44222123488436     
   1.64583520938394        6.65532294807195        6.43540577891631     
   5.83878001852521        2.59165134353669        2.47504026100619     
   1.56192433231376        2.86516512915281        6.14467378070754     
   7.52473882900516       0.664890968997828       0.464168602786497     
   3.61491056483703       0.663940322528029        4.33109601045672     
   3.62174374149753       0.922150342445944       0.319324312104222     
   7.46286511451774       0.642185784993872        4.34506086851770     
   7.54806508787662        4.64613778019589       0.549552261551486     
   3.51780562748560        4.73421655374457        4.19232203390918     
   3.61822244867499        4.65393676033569       0.444825627255052     
   7.49471424772358        4.66730210943464        4.42586407497876     
   7.82690059321130       0.801954597310185        2.49729478726620     
   3.79090187132379       0.611000021904927        6.22382125494679     
   3.38831652251982       0.843598182567209        2.34160916314507     
   7.17947971262249       0.440424604811310        6.38551841712951     
   1.66042389660400       0.505076078891357       0.265610028595623     
   5.53306039738522       0.540731361737837        4.09759256720174     
   5.55370785126416        1.10277036470740       0.515605615609449     
   1.64702142014583       0.800308580199082        4.54067140256823     
   3.60784213548811        4.43542902752073        2.32793031058850     
   7.40093082800868        5.06678507544487        6.35074616697298     
   7.62807958940879        4.39014199018013        2.49426078552126     
   3.52779463359166        5.17620221208767        6.56010300974608     
   5.60847327617038        4.50563527456871       0.523216233674646     
   1.53908223905222        4.49549861534752        4.25645745386138     
   1.64066151620326        4.85602908310831       0.325244587497185     
   5.49550374332718        4.89680437334760        4.35288580608747     
   3.47153273279027        2.81186763714142       0.186901136526213     
   7.46734336974799        2.64965454019229        4.72479108140404     
   3.79167377032158        6.66365699999023       0.700035450815748     
   7.73838719842690        6.60368439671151        4.22494378662172     
   7.15659422560354        6.66026523611525       0.773198195916482     
   3.33507599045529        6.72087729793990        4.32278672569939     
   3.75958924795466        2.66538377383837        4.46938426428437     
   7.72487595034402        2.65901098251199       0.287569813955615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.405916762102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405316683377617      -3.579773244379352E-002  2.767142143523206E-002
 -0.684251892185426      -2.214195541201165E-002  0.187688588288239     
 -0.299481135724897      -0.296148165618633       0.148041613421597     
 -0.592082206897989       -1.10032165735944      -1.746921371448611E-002
  0.576210010691004      -0.426556863887670       0.438503269320971     
 -0.414672870053733       0.555306508122035      -0.409259645119541     
 -0.896275585660431       0.597634381596850       0.123483042777667     
  0.564290119628396      -0.568482155773805       0.345628770424388     
  8.912860581071581E-002   1.14274601327097      -0.632420150586147     
 -0.865049529248477        2.87160178138320      -0.610186889276753     
 -0.611116273370409       -2.14143859983086       6.777288500148705E-002
   1.33010785862679      -0.252243910600527        2.33473796588940     
 -0.706549183936255       0.862949567189154      -0.696095185967294     
  0.909392272559910      -0.525391605143256        1.89007956851376     
  0.284100351636900        1.30009021868813       0.151347584794240     
 -0.846997425257063        1.11078222348831      -2.435340676154502E-002
 -0.234738758849928       0.818305963660567       -1.89557166744487     
  0.154668162540352       0.153640866293080        1.28798050311398     
  0.134696985495987       0.204895443584330      -0.480852440245565     
   1.02608799390300        1.02012529335522      -0.391690424947536     
 -0.297399481675415       0.143067195056705      -0.546756940388039     
  0.519341833257396       5.056022516728124E-002 -0.244975250500121     
  0.266041030832114      -0.165101000441294       0.499538746424237     
 -0.615972826852635       0.520884518840534       0.226655654676677     
 -0.206607186738035      -0.107372342057606        1.02883234345290     
  0.519959815785955      -0.882306669406741        1.11208611612937     
 -0.185814184447227      -0.518313018202242      -0.667243122748680     
  0.417652702214640      -0.878025007012392       -2.90835756245722     
 -0.655282484816280      -0.320445772005030      -0.104469387401471     
   1.37667193952883      -7.345302021703609E-002  0.375084738035527     
 -1.284502159720200E-002  5.853883088639886E-002  0.435697301972236     
  3.239626186495489E-002 -0.138713249597571       4.610960135237071E-002
 -0.555423250605606      -0.945418228057074      -0.513445782948050     
 -0.496048716756950       1.230255754050504E-002 -0.590714876649426     
 -0.115033566643651       0.736243945101576       0.258636086469931     
 -0.164801416914390      -9.521258655307058E-002 -0.118477852704096     
  0.597012314205767       -1.17602702453654       0.167995770046619     
 -0.168669351293079       -2.66557506241771      -0.479028440413960     
  9.905012869557311E-002  0.833943081093794       0.197949725676194     
  0.323635338390600       0.341772339778382      -2.076390230646615E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.55598348695391       -10.9158751437739      -0.744703316945349     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.65785759301824       -13.6258571590503       -10.8487396086455     
**************************************************
     Configuration num.    435
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.095582743326373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83179187562494       2.873684857841138E-002  0.104513507321716     
  2.624965819974817E-012   7.86744182696460       4.401752221823283E-002
 -1.547048484854668E-012  6.418181559714732E-012   7.93867207044048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68962241847473        2.46083454451795        2.32503980677898     
   5.67179132773808        2.92926137861618        6.47439471678976     
   1.50034342256139        6.77839046515868        2.34033294837814     
   5.49730540293549        6.61963854605395        6.49013107233350     
   5.51633619158558        6.78451176249310        2.25486655210236     
   1.72580764440753        6.69008346012082        6.27690185962988     
   5.85322594554791        2.61253483215101        2.47572510027551     
   1.66748010730591        2.90316886563606        6.20968672183324     
   7.52966588560569       0.764774513290071       0.385260755429008     
   3.64091416223692       0.832237649063477        4.26815202208036     
   3.66797698178013       0.806125101883990       0.187099732574035     
   7.47986730773103       0.679345454161739        4.58732261453010     
   7.47596878203607        4.73167767223215       0.380932993953552     
   3.67446571676294        4.59118271181933        4.16519495108411     
   3.55744612158860        4.86383301256200       0.197427890563493     
   7.42607200721587        4.71364414800799        4.37679773650123     
   7.61429377628982       0.976158885410876        2.39981143549621     
   4.13325378386691       0.925324044502430        6.19769922846448     
   3.56505778665374       0.907199247532340        2.21030034579870     
   7.52624230150174       0.724460765842699        6.47324513413591     
   1.66296652055499       0.443914673586977       0.148605799722867     
   5.49625779287210       0.443333050307441        4.21367572642839     
   5.56594912173776       0.976526691933080       0.602614472053196     
   1.60029900661793       0.841028770317234        4.59306618620783     
   3.71410452101754        4.31460860108087        2.10131948041244     
   7.60351853897467        4.95364095875726        6.37279197008451     
   7.40807823039291        4.43280622938966        2.41339559923758     
   3.50426584629907        4.90890756661461        6.07139609832554     
   5.52124369269224        4.58350112306122       0.249216522962765     
   1.69093525369390        4.32758412819303        4.03422073603946     
   1.57741524199570        4.92803278920627       0.295942000612840     
   5.55130731055562        4.83296740170498        4.45217680990130     
   3.26723387001861        2.81502568359316        7.85872162101350     
   7.28056088703422        2.72124404050219        4.54192170761217     
   3.85287283529817        6.69610418927491       0.263507173985750     
   7.53543471724702        6.73353225696572        4.03043679705434     
   7.37151484517787        6.64692062498499       0.613762530997375     
   3.31933749393786        6.82216395108500        3.90510507890016     
   3.85890843503269        2.78353353249663        4.54922436371972     
   7.81110394644395        2.72185367615032       0.279742581039667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.468717430856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.590253057219811E-002   1.42489247394031      -0.503400523702179     
 -0.549507335009861      -0.923567461330465      -0.536925963852169     
  0.349712020186187      -0.559736579763356      -0.598413867709610     
  0.844490340078310       0.354581657689548       -1.26475729868287     
 -0.252489892563576      -0.258417469748583       0.769661807650768     
 -0.293835576572300      -6.140882644656395E-002 -0.399255024654049     
  -1.26623679691184       0.301271884369942      -0.124050522834141     
 -0.501538156497806      -0.213893340297134      -0.538756732289772     
  0.326569161283000       0.306063833382978       0.773228513810638     
 -0.489090918951638      -0.235654947498134       0.153817052510458     
  -1.16730929885649        1.28024233737848       0.477291153115735     
 -0.529391953497913        1.44012685990413       -1.80576932246729     
   1.19592346612851      -0.639597123455454        1.39077508633729     
  -1.32776575323368        1.89932736459238       -1.12967000642486     
 -0.699966811441325       -4.48790933883602        1.33841245983645     
   1.53565618565186       0.128844439506006      -0.937234340094538     
  0.365703059243005      -0.658081188830934       0.255236564771955     
 -0.559012541233402       -1.20233856714260       0.769172464848295     
 -0.404790945247725       0.218763544202442       0.230831987030266     
 -0.899844498510039      -0.655349036194440       -1.18345717349971     
  0.655055550867969       4.417029175618046E-002  0.233072011137001     
   1.21001731932782       6.134945084031348E-002 -0.416695509900422     
  0.624385116171033       0.105235650861611      -0.463320058966901     
  0.989126057856908       0.503329550437183      -0.362577390075579     
  9.390023595453159E-002  0.752784943162443       0.854642002934248     
  1.032857032366854E-002  0.277563808255163      -0.622390708553277     
  7.303872879816702E-002  0.488981848273740      -0.664260425780864     
 -0.205875908152978       0.812804804768246        1.42268588941641     
  0.164635982243860       0.252698877404818      -0.117146145155187     
 -0.445252384830124       0.622141401429850       0.320612293179392     
  0.664827691765533       0.382607996717138       2.235108579831652E-003
 -1.856617684405502E-002  0.655058809720522      -7.816128534937819E-002
  0.929516344956957      -0.680690703709493       0.849347157702105     
 -1.722182023586664E-002 -0.302651994265862       0.525418352956184     
 -1.260217931257814E-002   1.97445822461247       0.518946540873472     
  0.243313769217512       -1.53365713197525       0.794202726747434     
 -0.618762839660773       0.672909127032135       6.445982581367674E-002
  0.369925903940619       -1.79089697841299       0.621699711497742     
  5.635197830718992E-002  -1.27135733045513      -0.538549689544061     
 -0.401623575783712       0.512590203036405      -8.717436187760413E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0157084820556       -10.8726345556932       -28.3608080230278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04044933445330        5.95108926497565       -9.39038285823989     
**************************************************
     Configuration num.    436
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.095582743326373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82867140568273       2.929419672137569E-002  9.630886163630595E-002
  2.643794881777449E-012   7.86308984615373       2.525974456138225E-002
 -1.524403500668336E-012  6.417392700183887E-012   7.94429018644358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70142968131094        2.44871830731188        2.31009284293609     
   5.65226902673075        2.93588381137692        6.47740722880685     
   1.47665601122579        6.76666532456662        2.33334031337222     
   5.49824821352033        6.59977977318845        6.46555445094553     
   5.53195324889702        6.78011302091818        2.23971644557892     
   1.73064180411320        6.68744475738175        6.24794344159077     
   5.83636247961233        2.61300343200912        2.46849991104065     
   1.68326680975991        2.90153768485656        6.21403375565667     
   7.53306857467607       0.778895599183464       0.367040630679749     
   3.64895036172282       0.848028647300163        4.25875187804472     
   3.66738770169720       0.805719013750211       0.183748237156403     
   7.47646580751771       0.685537837027538        4.58885698630587     
   7.47363164548447        4.72880165875938       0.369293816225252     
   3.68691001489668        4.57232956333388        4.15970606998634     
   3.54663481279761        4.85120245490212       0.176704829943798     
   7.41954582179632        4.71453267345056        4.34494743784892     
   7.64739619243532       0.962833262639755        2.41104658189145     
   4.13545276987556       0.867206606848674        6.17584370800675     
   3.54254462890597       0.936840646449938        2.18656486359985     
   7.55092563280112       0.712106893050221        6.47038304623723     
   1.67403801051066       0.449602237440010       0.108895175332909     
   5.49020934220515       0.442042856321477        4.21861024512233     
   5.55605348864955       0.963740312661697       0.591972476488936     
   1.61730458625927       0.864918222924225        4.57615103202149     
   3.71587480552216        4.32902888788442        2.08632993545066     
   7.62569359945068        4.93598353354215        6.31540397592275     
   7.41699662968444        4.47315543135507        2.39994770561392     
   3.51131550044014        4.89838245732597        6.13254033611943     
   5.53263589312089        4.59426053904233       0.171366748845942     
   1.68331902969903        4.31930818289728        4.01518714802737     
   1.59172504053012        4.98366191133914       0.312333475032090     
   5.56656041766967        4.82950412448452        4.46388019368321     
   3.26860059794568        2.80206359728285        7.87520038692765     
   7.28311384147253        2.73061253825910        4.51267030435608     
   3.83836031715327        6.69560026594237       0.201360955891454     
   7.56410615201716        6.71849196747324        4.03515251943863     
   7.39415062339174        6.71080076326914       0.579246751311263     
   3.31131975084229        6.84664704531806        3.85200722307941     
   3.85493800413023        2.76301683411008        4.50785010070371     
   7.80952982821923        2.72921034391682       0.248540576651734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.534212611481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.180279148090328        1.56647770097322      -0.404742112132009     
 -0.386347426747556       -1.15546203412054      -0.781888292111922     
  0.477306452406579      -0.520878855377953      -0.769044548133968     
  0.934008782781080       0.412573588241673       -1.22809498271522     
 -0.317116717420753      -0.232801365141307       0.635405116918790     
 -0.304274283831335      -4.274991299544849E-002 -0.404414329508194     
 -0.970273653060933       0.228142832587862      -0.174116556268756     
 -0.675736310460861      -0.219486824725153      -0.693429956980328     
  0.336761934086185       0.427904091859215        1.02100359703480     
 -0.791949077082563      -0.761083337300495      -5.916442740586871E-002
  -1.35468564084296        1.09464733771432       0.249970148496216     
 -0.285476214664866        1.45646151627701       -1.98961375282516     
   1.49486310979485      -2.514859983451580E-002  0.943650453499162     
  -1.64687965621676        2.20980426340193      -0.861417885255454     
 -0.416889693973552       -3.90856685636603        1.81924795259308     
   1.94704671489260      -6.864816064981983E-003 -0.628528493019287     
  2.389944189872955E-002 -0.487080724468856       1.608270708665615E-002
 -0.581325423771473      -0.824538088540480        1.09760799484626     
 -0.137889309349260       9.393880508233682E-002  0.306854360183216     
 -0.956312652801737      -0.545241774250603       -1.30202965677508     
  0.591031059486034       0.186226638067234       0.329309203642591     
   1.59707337200773      -1.886621175292391E-002 -0.600297495111676     
  0.928945350237254       0.225084465690869      -0.360595659560700     
  0.681550277199717       0.485928211840491      -0.240560585878829     
  0.265256250105163       0.657726075593458       0.964601597924881     
  7.473869589359264E-002  0.291564896290958       0.150726874584083     
 -0.218069330411402       0.310417314803041       -1.00797573033764     
 -0.134745249484373       0.514596832081055       2.458513183758367E-002
 -0.157508501768346       0.352213199185659       0.192241165182406     
 -0.174540173615120       0.631087807945752       0.372230623875457     
  0.471890963387226       0.205295032579702      -7.103189203668811E-002
 -0.489065519486567       0.657121693538080      -9.039690777571570E-002
  0.921712359097838      -0.601526653545832       0.733829671867913     
 -0.158723292722773      -0.470625240267349       0.596012549193604     
  3.836254636354210E-002   1.72282645843189       0.740521693358288     
  3.300258116618836E-002  -1.25679623205449       0.828320751370742     
 -0.754348217502112      -0.631366876907682       7.885614664384089E-002
  0.559314134602232       -1.87279344950505       0.822225404016242     
  0.138888004407117      -0.914665342922041      -0.284163618942549     
 -0.429815540015322       0.763938300490888       1.868635581490741E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.72354199343191       -7.44769960118697       -27.1071363649336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.40299894664434        6.93255549074050       -7.56122998987520     
**************************************************
     Configuration num.    437
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.095582743326373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82701109725876       2.860522840968986E-002  8.775881510726516E-002
  2.646135549592965E-012   7.85935063009011       5.380469430669329E-003
 -1.526855288105995E-012  6.425129250983965E-012   7.95031736737312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71411054088668        2.44198811597897        2.29233017550134     
   5.63153648213852        2.93842556380456        6.47554890001106     
   1.45583248820399        6.75323999451790        2.32377715975523     
   5.50284973612701        6.58211124424175        6.43786156812107     
   5.54683482675278        6.77426927011935        2.22527585902144     
   1.73425097740676        6.68592489417141        6.21648220168030     
   5.81858863830147        2.61324758240759        2.46096015561371     
   1.69807664599672        2.90085122397647        6.21637961924595     
   7.53788752480961       0.793971569018167       0.350242885035080     
   3.65521953352110       0.860293295183213        4.24844052074918     
   3.66277315848934       0.808165961420253       0.180982359986376     
   7.47507702186090       0.693041083338045        4.58560349488274     
   7.47601789181401        4.72465121207805       0.359559367232576     
   3.69675564079020        4.55597861575990        4.15101468069630     
   3.53569000215857        4.82916121186341       0.160672108369973     
   7.42068870677144        4.71342114772085        4.31207480794439     
   7.68196552058147       0.944290159019312        2.42389950408225     
   4.12784051758923       0.792208714553052        6.17183498226858     
   3.51697920923411       0.969599417484075        2.17067760150530     
   7.55867778307744       0.688021629431819        6.44921210996577     
   1.69095999600631       0.459591189763862       7.432884667568171E-002
   5.50858753618901       0.441869186889612        4.21428261020863     
   5.55602987763476       0.955789019473124       0.571433622167460     
   1.64349413186606       0.893842637489019        4.55704529890990     
   3.72200217436925        4.35341410638154        2.08667552624911     
   7.64726220903080        4.92117674005024        6.25785688232063     
   7.42343707398906        4.51701135809313        2.37072255065220     
   3.51689586521938        4.89549565388599        6.19283339429459     
   5.54281901463306        4.61160224129754       9.748912007220091E-002
   1.67418703331742        4.31901199149425        4.00364602713596     
   1.60788912423162        5.04141268385468       0.326945050921381     
   5.57162499597139        4.83389839568395        4.47647962543596     
   3.28477656728701        2.78229287359395        7.90309761109812     
   7.28123019385374        2.73210433288361        4.49259629219279     
   3.82302116759719        6.71413049553985       0.146803526785974     
   7.59346334154311        6.68410503650858        4.05202906892638     
   7.40546370903717        6.76656427986920       0.545233459996794     
   3.31621094595922        6.85093414269856        3.80987259345106     
   3.85640137349122        2.73267914181960        4.45667962598266     
   7.81000615809343        2.74806985452714       0.218899253816878     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.673795673669     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.372072366493905        1.73251563672470      -0.286543495488115     
 -0.227968008682816       -1.31091784319147      -0.928576932387759     
  0.635358092835037      -0.483067975424346      -0.837225425677264     
  0.935906197071342       0.422154774860148       -1.10730682687757     
 -0.402675322306034      -0.245149741910531       0.484669787421636     
 -0.251217924028117      -5.768632964347842E-002 -0.368269771059842     
 -0.728696517969436       0.176490970199579      -0.226665661792743     
 -0.759521663562385      -0.203870664202336      -0.744402782449163     
  0.453175153376158       0.635259418021854       0.837612262375894     
 -0.723047585731624       -1.60534572961473      -0.155510402087508     
  -1.29223697048453       0.877140776522372       0.200504038142078     
 -1.747889699798935E-002   1.24564745051650       -2.36835584589930     
   1.62461012680433       0.381540165352331       0.491900179299959     
  -1.80525285078998        2.29261208356340      -0.693411641429193     
 -1.172092454947322E-003  -2.74132972512428        2.49160872972297     
   2.06797963855286      -0.301022220505529      -0.375354993435516     
 -0.250642793954551      -0.301885045428604      -0.256893770375078     
 -0.595002452612673      -0.362078384869999       0.959631857045737     
  0.194603159551155      -0.109773056757829       0.358757590034530     
 -0.888693429948330      -0.400505667547232      -0.716928759597202     
  0.379006889508162       0.347140330599434       0.367208312947491     
   1.41879026068061       1.026770264951404E-002 -0.634272725736702     
  0.963134556690665       0.348939699173349      -0.177812117593702     
  0.336854206487610       0.434659903717207      -0.103171967620040     
  0.403763643721987       0.509104424266561        1.00003456293616     
  0.149501172652963       0.251000238214916       0.806489901224012     
 -0.439561626911153       0.180787326746469       -1.08391508428802     
 -0.144031316686762       0.174038706699588       -1.40490295633552     
 -0.355709126183879       0.372239365888926       0.484107803289434     
  2.846000947194300E-002  0.568693816300454       0.368319771143088     
  0.193336253032315       4.041666694625174E-002 -0.129581889980722     
 -0.676513740484927       0.570721571100794      -0.142440589381365     
  0.746204825191864      -0.296411456457180       0.474311371066810     
 -0.261989437580772      -0.533217070287054       0.585640624590772     
  6.876371781255620E-002  0.814664694982527       0.906363649089650     
 -3.541359206688044E-002 -0.594796677836569       0.796384380706588     
 -0.796923152818605       -1.61493506296895       0.119261629167740     
  0.652974866495974       -1.76505015392338       0.924396551484962     
  0.208813646494818      -0.153603378104683       1.581897468283806E-002
 -0.438308391177715       0.690970664894487       7.037615946543105E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.35392053660634       -5.19632296582285       -25.4691342902055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.33286316851260        6.95307314775463       -6.51225588216375     
**************************************************
     Configuration num.    438
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.160704481552631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82379782023203       2.750953717469855E-002  7.842370823260128E-002
  2.648920411585876E-012   7.85546064444091      -1.373742484159212E-002
 -1.526146519789089E-012  6.426714877887764E-012   7.95562539478820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72489388205688        2.43931693595841        2.27363603523243     
   5.60813064839703        2.93753566694683        6.47154452840067     
   1.43806292308477        6.73868689335647        2.31211675603411     
   5.50930560163979        6.56561078334599        6.40839556647913     
   5.55759649780481        6.76738756814803        2.21310263102214     
   1.73647738667803        6.68239259300000        6.18377673295261     
   5.79560127018573        2.61279209247468        2.45214239097284     
   1.70999117180079        2.90002978722708        6.21739538179212     
   7.54164428545047       0.809869807672092       0.335132836906765     
   3.65747386302800       0.866977587677153        4.23581036968203     
   3.65476596077168       0.811365007462648       0.178925568107426     
   7.47146392005290       0.701434736575533        4.57426562412013     
   7.47998911367080        4.72106616397334       0.350330662258214     
   3.70207965724197        4.54181577802891        4.14011971978761     
   3.52436993563314        4.80020705794722       0.151363012121768     
   7.42635794998844        4.70929038350741        4.27733682532534     
   7.71136866241731       0.922482071580501        2.43407316216409     
   4.10906970450490       0.714808518390397        6.18027754398230     
   3.49589857507023       0.999950908891997        2.15904638012868     
   7.54625245239749       0.656296323360700        6.41426173886006     
   1.71106069344375       0.475119754730635       4.549076358774554E-002
   5.54729211453019       0.439216382053116        4.19614792683750     
   5.56666848299520       0.948302008326564       0.546656707584105     
   1.67556732112131       0.929871477217579        4.53665387503778     
   3.73560568039834        4.38498120048580        2.10479187984787     
   7.66317346588942        4.90903407150058        6.21086197288228     
   7.42130994269928        4.56305040919172        2.32549479104397     
   3.51994251267411        4.89565483702950        6.23019839770326     
   5.54506141911537        4.63237217462071        7.98635611514895     
   1.66486053871767        4.32720509241128        4.00112563162365     
   1.62076511902699        5.09502398902334       0.341084058733706     
   5.56465590236851        4.84443999261314        4.49264844960616     
   3.30955982260121        2.75858791069136        7.93715006928153     
   7.27496097745186        2.72600132239340        4.48066678229513     
   3.80441806967645        6.74510565937583       0.104740399668996     
   7.62229521667181        6.63824855732446        4.07589462338350     
   7.40783123512319        6.80113608453211       0.513632994733103     
   3.33126469612568        6.83171646991740        3.78204588854830     
   3.86141141065924        2.70007595643296        4.40480086450208     
   7.80389249880671        2.77407196648199       0.190581134806161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.849539354524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.606753302095086        1.85752161779737      -0.149417817365599     
 -5.503612905644133E-002  -1.40577967584524       -1.01736634895342     
  0.799916483651195      -0.408465664437574      -0.794533092002537     
  0.906974579015811       0.465796056680250      -0.949921544772924     
 -0.466492740420195      -0.269763860062902       0.324807539705576     
 -0.194908621310250      -4.687980494048626E-002 -0.320168628746076     
 -0.521044505367645       0.110551150578638      -0.274988355222958     
 -0.799958697695265      -0.196149238241130      -0.741969769738996     
  0.627906017310101       0.673416135792993       0.380978944196565     
 -0.364524522291522       -2.58852212031841      -7.943657821542642E-002
 -0.934490097830232       0.590051799023934       0.175667521961169     
  0.311090563374864       0.905227060234766       -2.84175338737554     
   1.50274479553841       0.719955790938693      -9.800246232134265E-002
  -1.99740336385572        2.19015860284260      -0.643790548504311     
  0.285081239377212       -1.53589288828694        2.99808264355423     
   2.10426454140833      -0.740601486279508      -4.549931932125469E-002
 -0.423520875914190      -0.111259195786492      -0.469254766518591     
 -0.605638105211943       0.125428459634708       0.447994716350407     
  0.497941661460585      -0.350056044343131       0.456972401998188     
 -0.707489364868319      -0.246106097460527       0.294607680776483     
  5.235665984057118E-002  0.493024711941402       0.340892977115932     
  0.760795310489549       0.125793790158719      -0.509913739048958     
  0.664776943758054       0.486111373836162       2.519710930048834E-002
 -5.980488887955429E-002  0.339177985593774       3.101317673834806E-002
  0.487503312823338       0.367984018756889       0.829968405795178     
  0.231665325571254       0.145273886680234        1.03670309030666     
 -0.597215319325325       1.711446218370503E-002 -0.622685968879602     
 -0.160424753613118      -0.102660768512873       -2.31184710868428     
 -0.210180899897014       0.332860658774001       0.823218065566700     
  0.100989194190545       0.413820792225032       0.257449260144268     
 -0.148086532057395      -0.208725060266281      -0.190017914158219     
 -0.488372987524319       0.490126004136567      -0.142824675462602     
  0.498154353378523       0.183106888301387       0.177498436999792     
 -0.357084273199318      -0.336476337316105       0.443776135569630     
  0.128696173195946      -0.330401104715083        1.03877075056819     
 -6.227953837415706E-002  0.161415423001862       0.675404653920270     
 -0.774806305723211       -2.05719186249892       0.161689226547834     
  0.668358967490307       -1.49618062299705       0.924320188024569     
  0.330062304539831       0.829406471655861       0.252124037507381     
 -0.431310629507063       0.391819508605913       0.117794555727688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.78386727778581       -4.39338590242102       -22.5518199400737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.10745949817000        7.84202016665963       -7.12867560622446     
**************************************************
     Configuration num.    439
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.160704481552631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05230947112276      -0.161436452426740      -0.147990508018299     
  3.256661480387370E-012   7.80864204113228      -3.219759732026386E-002
 -1.948974741040976E-012  6.920187810188297E-012   7.79993017179315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.30199319136309        2.31488082918245        2.17239842577039     
   6.06607260695845        2.38444779435604        6.28585418546649     
   2.20872918685224        6.20710448808426        2.28951793817420     
   6.16603448971773        6.09264843948709        6.17105235887125     
   6.34026943972753        6.33015597670286        2.33845670577635     
   2.38378925293198        6.20632801494765        6.14944632078231     
   6.27544910583238        2.38449972366382        2.24792212483449     
   2.21460839268405        2.33183102321473        6.02206712554331     
  0.124533376091156       0.446273155749348       0.277404866012794     
   4.30211302810621       0.358968616369568        4.16059514781894     
   4.20450832299370       0.424698349345084       0.369375805084243     
  0.289794508814438       0.345958840458728        4.31950998768888     
  0.110265309585989        4.37067174100764       0.440944788745488     
   4.18666650207231        4.26891439001626        4.33449242347518     
   4.22698962565803        4.37759904528851       0.335277490580270     
  0.256119818558516        4.30456940883066        4.33958973619814     
  0.147030488483092       0.908507651181094        2.45962790939204     
   4.12953345693794       0.670192162696217        6.08136927260490     
   4.54077164255074       0.185561760675013        2.28743358645851     
  0.373109168409388       2.293185953662179E-002   6.15154276631001     
   2.17892175858130       0.518023071361284       0.644090627099790     
   6.24827839464068       0.202012525492677        4.41054253538939     
   6.32384899092712       0.383174274065996       0.153486806518245     
   2.27281327495318       0.589901002768375        4.02325528464608     
   4.38047134183126        4.50408459335815        2.27975383946165     
  0.119217689869697        4.65259170017462        6.35798419960416     
   7.96974810176281        4.12284560560252        2.21617923992080     
   4.05913775564692        4.00549543912479        6.26566207406318     
   6.20178104596981        3.95766418986110       0.225671565436682     
   2.23737809547892        4.15206431041295        4.16519781400117     
   2.06763188979944        4.48557745784153       0.246440983265679     
   6.09361419862146        4.36567052804306        4.23621983728061     
   4.11218769555657        2.36130589449967       0.550722637309631     
   7.73306586671568        2.14574796514912        4.54145257957951     
   4.41226654160842        6.29414259785171       8.933490570946197E-002
  0.426431480918163        6.21605737640108        3.94496501029257     
   8.04666860342229        6.14863616299089       0.666256805241584     
   4.01254528958381        6.25938195454770        4.30593067304869     
   4.26950239367899        2.26773343634306        3.81505786424182     
  0.331014278450587        2.43601950427466       8.393727988967502E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.830218261806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543280766417606       0.630785490102314       0.409696792198805     
  0.269246281313093      -0.880186815371699      -0.821218389503569     
  0.238616391679786       0.275387605856418      -0.282023155091782     
  0.573616037783369       0.522464430356411      -0.286086981008165     
 -0.287764232522953      -0.732086913612405       0.117089377069601     
 -0.706322261607448       0.168070882316785       0.346354165951052     
 -0.457332890634254      -0.338306498118498       0.456809703032712     
 -0.428952031563054      -0.207163519280957       0.704838316478872     
   2.34986554481281       9.527952313436208E-002   1.24812726873136     
 -0.309448932495079       0.681010738257430       0.782871397667267     
  0.512101496130811      -6.343874180385431E-002 -0.790078195249216     
  -1.32249524616809        1.87662924239246       -1.06299164616831     
  0.718234920477005       6.623746531590483E-002 -0.372493533970875     
  0.310678067328732      -0.724925130857971       -2.59725661450274     
 -0.518515932585857       -1.50347901327726        1.31266172328662     
  -1.70841122961918      -0.533864956467675       0.423645514664377     
 -0.530552706931214      -0.604721006123370       -1.19459333345246     
 -0.512229494219743      -0.162642963445587        1.18570631860436     
 -0.335658053068835      -9.072799680569581E-002  -1.01199068755712     
  0.184579270842830      -0.231762277089003        2.18104425023850     
  0.516427856148337       -1.33174840316239      -0.750409057897575     
  0.205312103335271       -1.00724018285027       3.056255456841610E-003
  -2.00587939391831       0.354825770329550      -7.000769575033801E-002
 -0.361401926505685      -0.167706718385857       0.277069477534925     
 -0.555270598602677       0.452452526917357       8.276364750732806E-002
  1.013496007307756E-002  0.209334644404688       -1.69100155749234     
   1.00754202279663      -0.788740338797619       0.754554585859475     
  0.149512794207306       0.305149331389793       -1.05853297396997     
 -0.616520144499055       0.602643999774301       0.169179984987342     
  -1.21165728286498      -0.286523516364614       5.315180895589273E-002
   1.64349731245711       0.452948551780094       0.710867926662851     
   1.49984004266092       0.357148954644934       0.630233728012760     
  0.205824093469913       0.456659386681082      -0.121183060354865     
   1.99883429020185       0.872645035022550      -0.398791977725830     
 -0.485284212565490      -0.270710404210590      -0.209298132124980     
  0.154575625129100       0.842453414045631       0.183978423848125     
  0.343577308322673       0.766613370099133      -0.755658333844413     
 -1.439858455742127E-002 -0.616208809125970       0.734117587169315     
  0.315916566715291        1.02346680163690       0.693149451348656     
 -0.298696133188398      -0.467220194745336       1.709691889439903E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.6178367036211       -22.5522737000473       -20.2028336938156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1431183224370        5.37542090714130        4.53702065488763     
**************************************************
     Configuration num.    440
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.160704481552631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04426197580728      -0.170012487966210      -0.145387795562102     
  3.258567088931410E-012   7.80924772603633      -4.759536200443117E-002
 -1.947475016703708E-012  6.919664635202336E-012   7.80176985586158     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.29392735739769        2.32301214669065        2.15446061921316     
   6.06098697215735        2.35795527436606        6.29637242325491     
   2.20282368555291        6.21237177947069        2.28201173140882     
   6.17085036738297        6.09798898876859        6.16371318745775     
   6.34324421178104        6.31148551464086        2.32552503131750     
   2.39173214516530        6.21482763143732        6.15248508687560     
   6.27655356317805        2.38599516110233        2.23567745072153     
   2.21820255790888        2.32605575701669        6.02643430154576     
  0.136319095312669       0.432986920520196       0.287391476568595     
   4.31310884509682       0.360047068532811        4.16644494210837     
   4.22429808407990       0.398359603332644       0.358681784270842     
  0.288273967615744       0.345079830767252        4.31264048539701     
  0.107297853240829        4.38075062790750       0.444735559364540     
   4.18781058436499        4.25060812595244        4.33591572621989     
   4.21217472198980        4.37195364024449       0.338721539844428     
  0.258074486189145        4.31906401497285        4.33771566369851     
  0.169472517711612       0.861575585538642        2.48509192255203     
   4.08884561137055       0.700648563370537        6.04659551168469     
   4.53118426502191       0.161707904330366        2.25804715786407     
  0.307445527782872       4.661291714241116E-002   6.15352948888805     
   2.16434277565244       0.507137821397256       0.657144272872587     
   6.23747990529359       0.154059238400029        4.45454814706370     
   6.27064931726781       0.385481599919369       0.146266341799634     
   2.26814277989715       0.593252274361394        4.02002241034488     
   4.39758296177836        4.47011221270738        2.27434532345632     
  0.165570771222991        4.66300020871244        6.33656451757589     
   7.94288164856135        4.06720412136251        2.17271091574882     
   4.08591173089947        3.98269960100623        6.33057249211562     
   6.15080777029311        3.90729520336063       0.188243182589815     
   2.23091409712046        4.11521550547731        4.20743941802876     
   2.06411819379979        4.52109565799756       0.269791175187762     
   6.11278293009092        4.34820399422711        4.22913067060612     
   4.12250047264657        2.36258294358837       0.552379502462070     
   7.71607275083911        2.13248331723919        4.55834711767754     
   4.39184332579325        6.28292506043503       8.816807001708919E-002
  0.420679004831459        6.20531816090676        3.94584236061355     
   8.01659101250494        6.12673920333615       0.676368766997913     
   3.95450770188011        6.19362025534774        4.31337754668603     
   4.22742126737830        2.26923446960893        3.84182217337401     
  0.286804829771834        2.43280944015045       9.016141012605876E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.704413843363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450572065861987       0.564545479720614       0.492845933292673     
  0.285829690026253      -0.957734004571990      -0.979841455056908     
  0.339716171453809       0.334768886681834      -0.211686104999450     
  0.535984025736181       0.285438288101139      -0.217798122807540     
 -0.517099193559486      -0.692485482267844       0.284816701517426     
 -0.861535494290719       0.158757792328162       0.358870430553130     
 -0.697999505671930      -0.533040550658648       0.459584089118139     
 -0.543505563135711      -0.131016188967345       0.687398370011337     
   1.33178426052085       0.262401737531740        1.03937358029062     
 -0.733514114280747       8.977986883331393E-002  9.202909383220230E-002
  0.168288932759537       0.584451011596270      -0.771229542897325     
  -1.15144383678822        1.69088005671294      -0.285628674753307     
  0.380666361819342      -0.368986006414842       -1.35719015847895     
  0.460091272953223       -1.07592443905993       -1.89788244855745     
 -0.352003935506577       -1.46305249499283        1.86116181745869     
  -1.87980237548373       -1.02690306085162       0.402363669448008     
 -0.775188224919603      -0.328036324847552       -1.64112586907586     
 -0.370276078335488      -0.415455929834893        1.64739716422553     
 -0.310347211921575      -7.580656221179245E-002 -0.157476286600408     
  0.488382689996838      -0.342724746669397        2.21548879160453     
  0.514056810499022       -1.32711359731493      -0.874219993844831     
  0.109847384067533      -0.922950904454502      -0.250292780064772     
 -0.974463085003824       0.205947734052281      -2.266834075327486E-002
 -0.372811656395649      -0.238722462727875       0.290804801104307     
 -0.598819872141907       0.506865046635856       0.409620513159372     
 -8.838446925859796E-002  0.252589978252117       -1.40492931246899     
   1.12772614121743      -0.457911268075665        1.66568292653174     
 -0.173283308307329       0.365312933717713       -2.75964361736441     
  0.248750487044539        1.11337070411703       0.503354631886560     
  -1.14768531931661      -0.187308022505926      -0.106085382580856     
   1.56266009796515       0.369984637782587       0.778464154670159     
   1.21664282282764       0.411195813971654       0.580721521280670     
 -2.485198800970029E-002 -5.353545593760169E-002 -8.756025228880002E-003
   2.04805298457480       0.850610040806589      -0.644305185163173     
 -0.400214291340469      -0.333179301818198      -0.327243435050811     
  0.215508316831299        1.00139479495185      -9.303569720369760E-003
  0.457903830888281       0.942505797111155      -0.879006010487883     
  0.303744828927531       0.724417563159404       0.520119904604020     
  0.664823374287552       0.646408508671001       0.435337405078464     
 -3.767416045642294E-002 -0.422309983026604       8.209816680938060E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.9068094290679       -18.6856899231364       -12.0512582119655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8413120735821        7.23424843891370        4.44356669123148     
**************************************************
     Configuration num.    441
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.160704481552631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87167056834126      -0.244855280990436      -0.192238620185722     
  3.254753579639619E-012   7.77811834114912      -0.211255730894002     
 -1.985313985002257E-012  6.909752102383054E-012   7.82902767661478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02802383710095        2.39950088810314        2.13414689986321     
   6.04963336432402        1.97514831695599        6.12580421343519     
   2.25462006905707        6.36827866765831        2.29984057726087     
   6.25784283124481        6.00773574192593        6.07776167197850     
   6.15385488983794        5.89626778302764        2.19600355105759     
   2.25019015975492        6.27210343556379        6.18070327996072     
   6.08344602306768        2.21298157109900        2.08487219072752     
   2.10527689415522        2.21230079984585        6.19037458758498     
  0.300044708019430       0.423470086587127       0.510130904249375     
   4.09728415001546       0.219479889926900        4.21960561261356     
   4.18928310630740       0.212405423227846       0.341148703884692     
  0.145484095843098       0.463508181273139        4.34579051085152     
  0.292556703665169        4.35516510529123       0.346067444669991     
   4.18292814451391        4.16708542730625        4.11227984303816     
   4.10371398999222        4.11373221375703       0.311327914037770     
  0.178379599351829        4.28861146188930        4.35579041485437     
   7.65897160379999       0.447852097114703        2.23553305250168     
   4.11480309938097       0.444471621919261        6.14686870824803     
   4.28740363545628      -8.138690910698979E-002   2.13997220430362     
  0.685013329211115       0.172755722509118        6.37154975430007     
   2.27913161202556       7.227193752035714E-002  0.486822700589609     
   6.10232074581650       6.828442031240402E-002   4.23723513965378     
   6.10964066528327       0.304375649026864       5.314807647916577E-002
   2.24992541375976       0.659272592019693        4.02565545024843     
   4.19454108292581        4.41581039910974        2.23083432389650     
  0.319591830162662        4.62968635120365        6.12609288172032     
  0.175544693136704        4.08762048748149        2.32006755789392     
   3.93316919744164        3.91671863772813        6.17983649866278     
   6.05674322449858        4.16995865360044       0.299526216326858     
   2.24358925801426        3.97964351559195        4.02494163763112     
   2.24235324192919        4.15635226688342       0.517241969988934     
   6.18802300399488        4.31060865191578        4.29699978106323     
   4.09060705318992        2.16987917698304       0.591633934713252     
   7.84853737072746        2.13268259670087        4.47458824807938     
   4.36856172999825        6.03393096943985      -8.412557648943746E-002
  0.319407760962047        6.23494652050284        3.93253321395698     
  0.162664888125297        6.31724832621211       0.528331723124799     
   4.05954813175451        6.02791843890986        4.29641971875903     
   4.80531613493440        2.23018311226315        4.04609703154942     
  0.554901388119095        2.38773764024869       9.401063959275774E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.911123367307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.447522410762765      -0.447990904259184       0.796864043350439     
 -5.051888590499511E-002   1.00449040055881       8.495596989680487E-002
 -0.649119083107734       -1.23920643968789      -0.308332600900004     
 -0.437692615304338       0.392283601727750       0.262376437744444     
  0.427332444330248       0.789298316969286      -0.442816190710357     
  0.774990167724871       -1.14997499686956      -0.300149223255033     
  9.436389256861560E-002 -1.547262994325558E-002 -4.514553840722817E-002
  0.885138137687572       0.272831343951273      -0.638438981466073     
 -0.918222315026461       0.141849658267509      -0.787007186924819     
   2.93282348848494        1.11199682118458      -0.739274528999642     
  0.147790176140644       0.329608341696701       -1.48720465660138     
   1.07637283675742      -0.428047528819880       0.266560320698755     
 -0.757292694294303      -8.996675352988497E-002  3.784064661607564E-003
  0.113641052203778       -2.06262555105377        1.81875639813356     
   1.25718052579838       0.633488313388245       -1.24653385867808     
   1.44609049448792      -0.478262916917316       -3.29614052154485     
  0.898844978645266      -0.183133246566659      -0.303428412176240     
 -0.843978109183997       8.692434773946602E-002  0.366721526381846     
  0.398961862465850      -6.272714411507178E-002   3.01377977195749     
  -1.49677912723702       0.472170953676857      -0.974846878414770     
 -0.842731908413740       0.336481653799890       0.536089404099213     
 -0.227277209896422      -0.854825676772334       0.950991599699978     
   1.48941953740799       0.225645327339347       0.103201447447918     
  -1.44106195599275      -4.711011114393948E-002  7.607956822896320E-002
  0.226435632920755      -0.147689081963477      -0.143203157298284     
  0.639901300497881       0.338822563836088        3.33885486591666     
 -0.351237310338419      -0.290438264169181       1.525900719325875E-003
  0.412543926476681      -0.204442423579394      -0.556440974241831     
   1.39266799172044      -0.810775889906110      -0.622846477751733     
 -0.632283667992030      -7.825875555298799E-002  0.433261425301766     
  -1.24209602161810        1.27473326307831      -0.485933142368645     
  -1.07246393103695       0.491969552058293      -0.326743483905870     
 -0.230802320761543      -6.391469439386940E-002 -8.683556886448417E-002
  0.486768791201061      -5.925467562763371E-002 -8.731625877927576E-002
 -0.527116352376998       0.207507936036359      -0.373341508405680     
  0.591761845910975       0.581764471024807      -3.262401304792046E-002
 -0.147335745752893      -0.781730497991185       0.211835020887465     
 -0.704895178732586        1.65048589018764       0.365175316029925     
  -2.21273193642079      -0.247762919919954       5.124339220978812E-002
  -1.36283770328916      -0.585870985533681       0.586007796915298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6247420701150        21.2337570526688        18.6117080199208     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0012528903996        18.8673931095888        16.7886071670571     
**************************************************
     Configuration num.    442
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.160704481552631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86176218857823      -0.241544806900995      -0.197413470475454     
  3.247118003619857E-012   7.77835748623544      -0.216963340944743     
 -1.992664616556307E-012  6.918704438256887E-012   7.83610274066888     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.00863531534719        2.39629991655047        2.15887755240762     
   6.05557093088279        1.97246246302601        6.10861610361313     
   2.25822369328691        6.37592424171897        2.31190778287268     
   6.25886642304872        6.01063947622923        6.08183321257753     
   6.14111668365786        5.87750042490381        2.18900475395542     
   2.23919037457609        6.26564771085571        6.17477089298092     
   6.07941362720566        2.19945853021513        2.07914889225354     
   2.10023866068916        2.21292519263069        6.20097499221606     
  0.299782578166081       0.432178819904795       0.514735137535349     
   4.08646882530937       0.209375817278565        4.21623513140527     
   4.18230861186102       0.213032735406525       0.349994595328632     
  0.147904561837529       0.462931526002935        4.34901979800515     
  0.312132632570508        4.34685047676600       0.355202896886325     
   4.18336624457534        4.17714452654488        4.11475585636833     
   4.12091191032269        4.10686167805419       0.292678744506804     
  0.193042031580060        4.27679352645658        4.34992557969100     
   7.66688665216783       0.467826115939447        2.18233581200599     
   4.11714140781401       0.453442723609783        6.19807230508596     
   4.28749354129183      -8.244679981218853E-002   2.17026128423100     
  0.711939099901676       0.202775263281739        6.41879698820599     
   2.25654766009504       0.117694166470371       0.540638989204434     
   6.08000796353849       0.113192909597620        4.27294806671130     
   6.10404674784502       0.309548387172806       7.047951945430887E-002
   2.23568588189603       0.672835997940894        4.02503760691723     
   4.18456288231445        4.41040663682096        2.21515562294700     
  0.304494054798358        4.59810418818947        6.14090501863354     
  9.655455844363209E-002   4.13135749772867        2.31007837990401     
   3.89837224948865        3.86323260006712        6.10371278026024     
   6.06855604223051        4.12145421545507       0.309797255812866     
   2.18532549620445        3.98773962530897        4.01351133058828     
   2.26674085837126        4.15483895678186       0.444662864999199     
   6.21366462618256        4.31480457934368        4.28166918372054     
   4.09094789877496        2.15393734328478       0.578497376393925     
   7.79537080622200        2.15768807668789        4.49692121748305     
   4.35672153196845        6.03362429042820      -5.972530693806682E-002
  0.312998831831900        6.27888821489222        3.94699069724751     
  0.201106211661992        6.31037332623157       0.556912567982777     
   4.04241952343885        6.02727482905017        4.30254242393409     
   4.81001554093487        2.22436287161161        4.04603823396371     
  0.572230016670455        2.34717973604102       7.819832860024123E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.869647123945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.553025729614252      -0.258387167987026       0.457941979032567     
 -0.272542207697836       0.977680827333434       0.387834517565696     
 -0.745635677580594       -1.27941090731551      -0.421227037752676     
 -0.387363858356137       0.383836732299394       0.238134200798146     
  0.518640929057579       0.862384161697383      -0.440790576637472     
  0.720552469530843       -1.04619631320968      -0.111628937809844     
 -9.100190932384922E-002  4.418605603691402E-002  4.283244810726114E-002
  0.973351029919996       0.251710002397536      -0.769016896411792     
 -0.891665598416857      -0.291393454155964      -0.939840427251416     
   2.90000523164536        1.45928755536747      -1.882093722945082E-002
  6.060790789242728E-002  0.255458312139615       -1.17645583750816     
  0.882360959747957       0.128023222708484       6.034650179857336E-002
 -0.822341207400149      -0.269440692025037      -0.312598374949221     
 -1.211652695632779E-002  -2.68515032814609        1.58473192375543     
   1.03098519127591       0.356833667081205       -1.35804400407674     
   1.49391066527071       2.380626100419977E-002  -2.85887490676849     
  0.800864166566076      -0.206292476978680       0.983558368616019     
 -0.965200454121141      -5.107807242379058E-002 -0.341299905270598     
  0.411476833092220      -6.978274930870267E-002   2.54140356467432     
  -1.61548954441559       0.108428527168705       -1.58079525256493     
 -0.190976157486990       0.165117483901777       0.466630534577975     
  0.111772308107299       -1.10559574980684       0.775993230594156     
   1.25340057538841       0.111892424904649      -5.502395954339025E-002
  -1.31473288336091      -0.150448742334962       0.132493067994556     
  0.154331118151683      -0.123632415493513      -0.156987261755096     
  0.697507702225628       0.465606516462645        2.98410255136644     
  0.110687373160767      -0.504681099334935       0.288187288176655     
  0.783850577663204       0.248676288429507       0.294423441802415     
   1.23859097042579      -0.566289223456226      -0.862939156351231     
  0.105907743925712       5.832223102472319E-002  0.343486319681574     
  -1.61276699464538        1.04888026927929      -0.276946568569758     
  -1.98942156099379       0.681611737570620      -0.259524967136067     
 -0.247021026979388       0.142198400347697       8.723309407132540E-002
  0.875459026564959      -0.460093515731769      -0.439923260372495     
 -0.357071564906411       0.134560799019867      -0.576058391570064     
  0.648907263343070      -4.645320803743254E-002  1.874145752956647E-002
 -0.300780897300179      -0.651052455673251       8.276598076171600E-002
 -0.670646399327596        1.75685782514631       0.360742686730849     
  -2.38527354303973      -2.160974500040265E-002 -0.111423874478920     
  -1.45808004823532       0.126937886832866       0.933053348291165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.39181208441201        29.7542905466022        18.7826421096247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.6762403954884        19.1437055704300        13.7108930663159     
**************************************************
     Configuration num.    443
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.177257347140402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85291452019767      -0.237549969009324      -0.204563747202403     
  3.234663529935452E-012   7.77993000053359      -0.221107100709503     
 -2.004184318939554E-012  6.898166137961383E-012   7.84270222750657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.99149959883434        2.39395794547985        2.18300068669455     
   6.06097401425687        1.97248391183358        6.09144942428550     
   2.25932820785375        6.38040011277903        2.32422962998161     
   6.26044191726384        6.01671126199881        6.08622315922294     
   6.12988576750477        5.86169757160442        2.18110551778783     
   2.22989640658784        6.25840525888042        6.17076441785534     
   6.07521446506970        2.18695304134710        2.07410210839173     
   2.09980124410365        2.21535503502763        6.20874150494098     
  0.298997426001197       0.440633598008845       0.517369042728871     
   4.08338364738970       0.202942831482974        4.21200435945663     
   4.17570364566483       0.214576075079912       0.354758388665890     
  0.152291131743609       0.461963299339165        4.35194929530025     
  0.330355718861016        4.33995515346121       0.363787242563278     
   4.18360776444921        4.18122594727956        4.12111827329975     
   4.13997164335089        4.10290436480682       0.271239097077147     
  0.211996069503506        4.26600374546867        4.33987416395320     
   7.68844552467237       0.484527360534962        2.13900318702395     
   4.10488855136195       0.463151390702033        6.24306045254914     
   4.29366933152759      -8.045970920897375E-002   2.24011973739748     
  0.710705797929947       0.234814920349496        6.44177012723922     
   2.23182337976096       0.168332304140120       0.605267407277259     
   6.06120910301231       0.141309734313990        4.31876369690112     
   6.11659443965552       0.317130122682288       8.400871743982918E-002
   2.20068278136253       0.681326122445061        4.02472925058904     
   4.18241856696274        4.40216827932124        2.19331568268537     
  0.301972166940578        4.57325217506087        6.20093548851928     
  1.766129829539319E-002   4.16673682501849        2.30472930449054     
   3.87585842252623        3.81729555674122        6.02844741219571     
   6.10090141777982        4.06529428032695       0.309471407105033     
   2.12363126280499        3.99717566005561        4.00721625339819     
   2.27058840702461        4.16794343526171       0.365959538762073     
   6.21113450097125        4.32901942092302        4.26569133014981     
   4.08553356277121        2.14275284979804       0.564137350670804     
   7.75781895076548        2.17863039746885        4.51147170824388     
   4.34211163087624        6.03391479400620      -4.274156975065397E-002
  0.315194503145983        6.32310207012784        3.96120102784324     
  0.235938716350217        6.29954367381990       0.591143857462558     
   4.01803388868464        6.05575462651074        4.31067479083208     
   4.77897827907923        2.21908897145432        4.04359143963986     
  0.569701609467762        2.30993866975180       7.636752724365836E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.046738811252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.709558441039404      -0.138859870619497       0.191147168494395     
 -0.512870562300952       0.977431887863457       0.642683911285422     
 -0.745136924677316       -1.27870833669315      -0.474755661812530     
 -0.318618839728990       0.313156589379080       0.138021216005105     
  0.545227807505748       0.908546731446111      -0.382623069833911     
  0.573014349817599      -0.886363935438711       5.398601144698555E-004
 -0.290127309076563       7.981672922285908E-002  0.189948077553982     
  0.900169414394381       0.209843662202781      -0.797609670513684     
 -0.811029898588592      -0.813839926789332       -1.20314596094054     
   2.42591659920391        2.00151663180475       0.580587687606119     
  0.135937365103646       0.178506792631883      -0.245779644251989     
  0.645780321288355       0.668077559080706      -2.385442547955605E-002
 -0.956221243591944      -0.515229123243040      -0.392311127174901     
 -1.240514605975200E-002  -2.58401124678420       0.891456639487261     
  0.637534833925642       0.100346662446070       -1.19355707562332     
  0.739661499716678       0.633696697524895       -1.59183470139194     
  0.629511958276220      -0.113575782395296        1.99708284332275     
 -0.958314802464065      -0.153156437143811      -0.720011693002844     
  0.387193384046157       7.285034523556241E-003   1.09041256942508     
  -1.48656666215568      -0.355272223001216       -1.81421491242983     
  0.243349414452731       1.174024739117841E-002  0.350211101288740     
  0.349481073153497       -1.24078219627756       0.653271237452115     
  0.912660070350001      -2.847956390961938E-002 -0.165963094837331     
 -0.747493920330478      -0.248569397883788       0.150713983036085     
 -2.622651785225860E-002 -9.710564222544496E-002  8.273138250794813E-002
  0.522909412428294       0.485800448673541        1.42406072353933     
  0.539629709565220      -0.652091570191854       0.684541644327325     
  0.975710011796566       0.582692304346000       0.964564984694078     
  0.772192544392161      -0.330191112330445       -1.09226749456953     
  0.896895925438579       0.142733507579633       0.210246442674693     
  -1.27090293257386       0.902340835522547      -2.573197247961738E-002
  -2.06898326971786       0.732788640749458      -0.100003263923098     
 -0.239612842327793       0.316979006298220       0.170669076062818     
   1.16186645027175      -0.722613457501897      -0.750307460089044     
 -0.280513035218651       0.111902893277505      -0.642743386625661     
  0.645939057324647      -0.769124336086954       0.100947015707458     
 -0.375104816041995      -0.436163385472694       8.810456303538900E-003
 -0.677214404307058        1.07467724930917       0.318022358750860     
  -2.19607014812938       5.849157730701991E-002 -0.258817572353083     
  -1.37800647983222       0.865931236806139        1.03245246415200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.41721371164482        29.3747294227442        16.2271095533305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.6328093175092        19.1631270090992        11.5341283898685     
**************************************************
     Configuration num.    444
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.177257347140402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82252088890957      -0.173650902405964      -0.260791336159056     
  3.236425529105307E-012   7.79509644951311      -0.217375313205758     
 -2.018124170407542E-012  6.952974757572968E-012   7.91248359225689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.96057464271222        2.38903085294472        2.35192272856771     
   6.06420815137564        2.08161348796727        6.07948428260609     
   2.24143250634345        6.36086889761615        2.40238654306205     
   6.28439319224667        6.08839351647630        6.15793139407279     
   6.10515850585952        5.87655580390422        2.12644179877811     
   2.19808627377430        6.18472224702564        6.20211070565963     
   6.01310845357940        2.13048860860712        2.10747220418859     
   2.13993626457493        2.25162998256381        6.24671761898153     
  0.260389463214692       0.427386381098708       0.489850304135752     
   4.15243665279634       0.318436675244543        4.29805311296327     
   4.16002121393382       0.246177454595173       0.399633408955567     
  0.201648740842484       0.471795961223047        4.40833374582907     
  0.355839487491743        4.27593668729147       0.441592893792967     
   4.16118937368486        4.13628529861899        4.17995861447963     
   4.26609744555688        4.10235671779675       0.102653913111443     
  0.265267137700059        4.28943222297025        4.30506767239689     
  0.130324341878642       0.783214227536167        2.54867434145837     
   3.79892878150988       0.498417258408082        6.30216184554337     
   4.46195091801154      -8.155691957153528E-002   2.31474687326747     
  0.364996969492824       0.230958328826127        6.32941208093427     
   2.29421787969035       0.445946200871050       0.991836331090148     
   6.08115032358641      -2.637517821254707E-002   4.71212468919760     
   6.13664409085297       0.355866567992697       7.555906524981465E-002
   2.17374313772481       0.657083228109779        4.09293563948757     
   4.17428325893951        4.35793134500464        2.13076326031608     
  0.356864013222415        4.52743850517243        6.28541064021865     
   7.68891674882918        3.96888293108134        2.22674864811577     
   4.11282917652924        3.80121387939992        6.19643356070268     
   6.19715672319270        3.78548967599098       7.948975282485947E-003
   2.27772038892360        4.12934023584385        3.99407659009653     
   2.34623311674770        4.44435423445786      -3.207910247504323E-002
   6.04802069553137        4.54478434492513        4.25588698496140     
   4.03373585949981        2.23212184075842       0.501097244503160     
  8.607125684655613E-002   2.36928846525645        4.58523218257172     
   4.29400793284203        6.08875866235855      -0.103484418425571     
  0.449975762694464        6.20629090683012        4.13873936430521     
  0.292165297169057        6.25372310787793       0.783400954707652     
   3.78114706129274        6.10438481425792        4.50428157064797     
   4.16692329239308        2.21286368211230        3.90271694335050     
  0.280185455841192        2.42121949954204       0.330857395612059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.933933168017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07107514387465       0.206513399306499      -0.264600546572816     
  7.474343356774417E-002  0.264693425863793       0.519485495059773     
  0.251488450966369      -0.649093788485352      -0.387392016209862     
 -0.314003029322193      -0.365724651889190       0.135054815995146     
  0.180018392260183       0.681375428725047       7.428624436920216E-002
 -0.130548426827716       0.401344330650317       0.243616734438658     
 -0.212216304792167       0.155888715729487      -0.186054862493614     
 -0.166265579199858       0.355237510319007       0.260252989053027     
  0.888967806966106      -2.993903156919947E-002   1.18028184073167     
 -0.434655607711462       -1.27951854713039       0.660357430077807     
 -2.033855753302137E-002  0.239816770478352      -0.761981244237097     
  0.314996987756636       -2.25103289160181        1.01474975036026     
 -0.148780305635237        1.48934516835115      -0.938826735771172     
 -0.144175703165502       0.697506048862217       0.126023546983660     
  -1.03970688052160        1.22965353419947        2.06806965522808     
  7.543322637623011E-002  0.880233973609497        1.56436688976733     
  -1.02136558294428      -0.469982280533201       -2.00665264113375     
  0.261592234277114       0.145371750133490      -1.579883184733844E-002
  0.379590280146440       0.275647996686124        1.00839433782126     
  0.838757208211893       3.972876076807950E-002   1.97251741540852     
 -0.914093137188576      -0.941912236078140       -1.43643724922909     
 -0.304973301688720       0.789161328833017       -1.33885747740655     
 -0.402843070103610      -0.107014946421743      -0.220208566649433     
 -0.172806868818093      -0.252804012246092       0.282264024294809     
  0.255247290760106       0.202421749763021       0.324417023167192     
 -0.114267047813034      -0.215783137204388       0.685585866420273     
  0.487628324002683      -0.500368368524770       -2.18120541362111     
  0.335087195488211      -0.274286807109138       -2.66321984995272     
 -0.145205730730539       0.871539695665343       0.565951739750586     
  -2.38459046574217      -0.110942131230168       0.482247159600971     
  -1.22701468028998      -0.763436884120972        1.40800990751762     
  0.962024078241216      -0.715077047440510      -2.382997063988184E-002
 -1.947209518369295E-002 -0.580172820181807       0.142558425981146     
 -0.550550691017263       0.279224240165220       0.349227291086466     
  0.581653673878289       0.211584914294576       7.527379707411364E-002
 -3.531298126266131E-002   1.21023641198021      -0.395988619263547     
 -0.490173833286639       0.202899612200071      -0.847400733280046     
   1.17323590768644       0.739334656288052      -0.944978470233851     
   1.37915036673457      -0.116342529608159       6.468539612689098E-002
  0.880624272961479       -1.94076273418740      -0.595323133049337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.99247258916570      -0.401088690076766       -10.7732296438402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.9525235040427        20.8983467599581        23.0455150932385     
**************************************************
     Configuration num.    445
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.177257347140402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84962507347042      -4.641238438231534E-002  0.388128969772460     
  3.289894043703057E-012   8.06635448781111      -0.204544158207357     
 -2.094161460113083E-012  6.630234459748603E-012   7.75686729766204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.69743090278718        2.08200490078242        3.40247227419893     
   6.69895674864703        2.09900365288384        7.66979591990861     
   2.64806663011420        6.14907395793951        3.23909857040596     
   6.67842829233442        6.18523595274401        7.12313758411305     
   6.49633668474868        6.03693349403813        3.41262502084214     
   2.58502401042897        5.92059553098250        7.10816377947465     
   6.79872596650710        2.29079324536686        3.65800812260984     
   2.82431192327029        2.07657173722188        7.14704981862354     
  0.802827803410391       0.141313732606256        1.36480957970159     
   4.70701534209948       1.263235520835971E-002   5.41208824741102     
   4.70948801913891       4.332715032872943E-002   1.41028203312872     
  0.703433682924176       0.238513272643145        5.13666942227681     
  0.855666158116465        4.15071563041158        1.29813938112333     
   4.68513144482126        4.00398795693204        5.45686003028580     
   4.75555528451769        4.01533848815300        1.55821963533183     
  0.678388121659446        4.21283273902904        5.20695542626875     
  0.554939581618357       0.407788598014716        3.25481642283450     
   4.65480381555987       0.484444175355337        7.30718132759002     
   4.79421467454937        8.02958624213412        3.23912260186483     
  0.840607777968029       2.952797527225604E-002   7.11031518261080     
   2.78321108108397        8.00180307048210        1.32327902412037     
   6.59666919738619        7.80546798923367        5.29541615464850     
   6.60843316948386       0.300426416081680        1.77357173036366     
   2.70899861419559       0.415340002328574        5.06034984493369     
   4.32104076321906        4.18916057058170        3.56365605219544     
  3.260144906339289E-002   4.29804078334714        7.09653614012965     
  0.993745887950730        4.00449482944745        3.26648316849531     
   4.85419292563910        4.05729351320325        7.35735617720812     
   6.59303637510226        3.91657920131663        1.96781078246365     
   2.59506376858144        4.04933072953609        5.68918215204996     
   2.85000309823038        4.31177151259129        1.07119911987043     
   6.54394106011646        4.28632885301853        5.17009923023027     
   4.45841594966519        2.11088564833814        1.43705318043064     
  0.428307773383396        2.18809703197223        5.46603034314931     
   5.06972095521017        6.16952330878131        1.33973073131057     
  0.979065597180020        6.19951487614729        4.87228375380130     
  0.595231497690836        6.16313389761701        1.36859065666294     
   4.48811723763493        6.06996854594024        5.55717105820455     
   4.84620440677301        2.22244289257454        5.15996649516955     
  0.947741757917522        2.11082776373871       0.995781245077309     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.489120036065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.625794715677943       0.424462841974399      -0.719874572383454     
 -6.378773148115485E-002 -5.130123711774199E-002 -4.033386669938942E-002
  0.678767356989450       3.969669979629699E-002 -0.385358315415181     
 -0.635891021990879       0.411164278618042       0.713602951663741     
  0.291165626380852       0.717194380695998      -0.382197635167610     
  5.544709162337658E-002   1.52090147338491       0.103726465386923     
 -0.340976046611168       -1.14198358569883       1.197797071168661E-002
 -0.571465734898006      -8.680407914661671E-002  0.381960419361675     
 -0.660405122723703      -0.376236320869502      -0.667511069921749     
  -1.03856265314848       0.806170773855358      -0.701671581452625     
  0.407573788766222       0.417260770817717        2.46214027908896     
  0.186373003329381       -1.35149538693884        1.61506392293363     
  -1.70129249571443      -0.166695687557880      -0.361141263029076     
  -1.22052149011817        3.21490097488789      -5.081515165642979E-002
  -1.59097297429616        1.51295720042253       -1.10508683963514     
 -0.325845895497113      -0.743835844112800      -0.101177311236788     
  0.744878952278916       6.264755529650808E-002 -0.262634656102729     
  0.340482528415237       -1.05559264835803      -0.775893382622380     
 -0.578281637592562      -0.292497454322171       0.424251421010176     
 -8.601415593867323E-002 -0.468309168133801       0.279175182433661     
 -0.802904088981988      -0.271545519463973      -0.114930154372675     
  0.731422117784220       0.228014289761914       0.266672751718307     
   1.00077852056765       0.281408967310449       -1.09022580893934     
 -0.130293579130595      -0.348304722579149       0.627408531002533     
 -0.156027784367062       0.241724750855707       -1.59422357409949     
   2.20916140404860      -0.195894966614014       0.390375000200169     
  0.587909450347740      -0.293040685405167      -0.358462632647740     
  0.795340639797198      -0.485042627267905       0.364447463118008     
   1.54171416042588      -4.905512611468081E-002  9.205317037301081E-002
  0.456882718683686      -0.802745091474208      -0.315263034780482     
  -1.39222026381411      -0.139848196538864       0.653325014894093     
   1.08404156896672       0.259360506433620      -0.161548925049851     
 -0.168872011765014      -0.210918380722694       0.733287736438452     
  0.282261175273894       0.156105131857991      -0.712708931325322     
 -0.395208646332460      -0.773079296376498      -0.294720503964270     
 -0.513373965440715       0.286066159580460       0.631199361695695     
  0.323195233305009       0.136832294540468       0.124244282676938     
  3.756569953612725E-002   1.17241253110098      -0.218696706068403     
 -9.068375842529466E-002  -3.26415499826687       3.891615255484551E-002
  7.641484021217987E-002  0.688836422240427       0.507161916512194     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7936374973236       -40.2431688977914       -9.94975220484789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20587478327000        8.04693054011804       -31.1882295569554     
**************************************************
     Configuration num.    446
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.177257347140402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85260538550989      -4.644289410470754E-002  0.390980511529039     
  3.289049278072927E-012   8.06757604912696      -0.200619556795704     
 -2.096762733850206E-012  6.625384243898613E-012   7.75867300515618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.69750957339599        2.07394080273632        3.40838939540820     
   6.71144082705347        2.09900709968501        7.66529584682732     
   2.65381790002202        6.15807258629085        3.25649517546227     
   6.68822346589051        6.17129263802264        7.14654848903716     
   6.50128915497481        6.04052611273710        3.44057815610741     
   2.56835063878457        5.93932918264058        7.09859673801259     
   6.78048996691560        2.29052846610040        3.67987297566818     
   2.82453710346058        2.09489125004512        7.16318444936382     
  0.816516982695236       0.141924161236724        1.35760772321603     
   4.72093725975125       2.804576494979173E-002   5.42731539452113     
   4.72012663930439       3.890511378318302E-002   1.42448909748698     
  0.698629560440898       0.243262632241734        5.15401219563847     
  0.875353035583770        4.13520450578774        1.29774699041125     
   4.70329152059255        4.00212773497978        5.46800225270968     
   4.74255048190450        4.02544907510590        1.56532022379146     
  0.684172111640320        4.19879732453737        5.21086568680244     
  0.550499217832161       0.413412031630755        3.25427629429898     
   4.68889312080256       0.511317049758001        7.34096833037093     
   4.78524690588254      -2.144809814629250E-002   3.46408453176652     
  0.830831281827480       4.829230747971480E-002   7.09824886575886     
   2.78749057791812        7.96954872279145        1.31762165113880     
   6.62708374258169        7.76068790900134        5.30675157567274     
   6.64376445266349       0.275158119261217        1.76849518261498     
   2.68530235379670       0.453788277008447        5.05407016330772     
   4.35540806112275        4.21662248350927        3.53538784015926     
  3.676384975833923E-003   4.28245519941836        7.10370652093611     
   1.00918764651957        3.97128067099140        3.24705926000170     
   4.88226720940891        4.03335087771622        7.41681337399716     
   6.60459510067203        3.92047173703977        1.97908262603472     
   2.56406496379642        4.05172146139347        5.65334604531459     
   2.81176458025253        4.25692408607607        1.04915161374353     
   6.52544915875562        4.36450351790437        5.23439081123200     
   4.47316776737868        2.09620019047535        1.44066013142892     
  0.441911538755573        2.22420749949742        5.46360324013595     
   5.03481980883259        6.16698537253315        1.33219802831158     
  0.987343787924482        6.21795791996259        4.89280953322614     
  0.582871410127502        6.15848467121883        1.39593399439819     
   4.48569500428798        6.09438280070305        5.56924516579015     
   4.82480742636864        2.19921345382370        5.16180646358764     
  0.945020761720902        2.09732852047580        1.05225143200606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.548021505307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.617075982552305       0.541126492212179      -0.823286278569505     
 -0.137308941987548      -0.103162931173863       0.175866869775978     
  0.610147713242072       4.343078907277186E-002 -0.335209782583585     
 -0.718676629917141       0.546868955514606       0.743536183069664     
  0.255879958393463       0.707033831075330      -0.589675783568972     
  0.127798293905382        1.31573281117273       0.124956144697005     
 -0.199686409596451       -1.03671055546156      -0.169092186370001     
 -0.463077768718739      -0.163853126723368       0.321805706940629     
 -0.840552784956536      -0.566032123597757      -0.397042835065455     
 -0.842187114661055       0.857707074647997      -0.581490596773073     
  0.459185683252754       0.522357095825827        2.52098614301290     
  0.229347273647876       -1.21808040492106        1.05113277275710     
  -2.38918765904057       2.915943631202891E-002 -0.322576638703245     
  -1.73589120811849        3.11546650132265       0.235210053055474     
  -1.01101951999815        1.12036357545775      -0.793230343961826     
 -0.888651512676699      -0.262437312017382      -0.320717253543384     
  0.785303664170368       4.032825199659287E-002 -0.110457680154145     
  0.210149216199733       -1.13715332019949       -1.22886739074470     
 -0.465935588484024      -0.387241745360105       0.256075405158943     
 -4.823652326945452E-003 -0.437042069262271       0.601372994284998     
 -0.633400363684716      -0.212764612888988      -0.153239437983715     
  0.144690507305510       0.408814067500236       0.293393791822052     
  0.526247124562530       0.271630886871942       -1.02138663879075     
  0.178499502619656      -0.562761176969474       0.886155628271664     
 -0.210868915059113       0.131740652301198      -0.777683094789655     
   2.58143376313503      -0.215481190133840       0.359198880810002     
  0.457701145794686      -9.381716803334318E-002  0.133393472606402     
  0.566767305445894      -0.412900368772785      -0.944032302762438     
   1.06396601441469      -7.959149792409154E-002  7.584760876890846E-002
   1.06134378313088      -0.738403237698295      -2.537032735275590E-002
 -0.704849982589670       5.509881940715423E-002  0.442725421657568     
   1.66203836393119      -0.165408456218591      -0.386370783740258     
 -0.196940048833076       0.124544795852033       0.914240472374136     
  0.121052256628805      -0.390462812553390      -0.676097030285182     
 -0.334763451246897      -0.824148761827396      -0.144233424250900     
 -0.432383345470412       0.167127554653245       0.566284017227349     
  0.502666227194817      -3.269310239805268E-002 -1.506341851627017E-002
 -0.107851686538863       0.872835657692163      -0.158871355203692     
 -1.661086049542001E-002  -2.65430786576628       0.103823880114806     
  0.175581771166634       0.826076608398501       0.168305564322680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1016269424108       -44.6649012000559       -16.4795462332951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.07803479290683        5.14334396134928       -34.2337848589874     
**************************************************
     Configuration num.    447
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.177257347140402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85848917839335      -4.745707314927966E-002  0.392142969635489     
  3.288566079132160E-012   8.06849674677588      -0.196646884218254     
 -2.110166644129411E-012  6.632468413638235E-012   7.75975498287504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.69924360409387        2.06793721338984        3.41021160349077     
   6.72492745716066        2.09753485156711        7.65962695972195     
   2.66391455373683        6.16564206408397        3.27217785433241     
   6.69771521412648        6.15776893637820        7.16942302203589     
   6.50828139290829        6.04606336565233        3.46378748880685     
   2.55382592890591        5.96134394591818        7.08722556008806     
   6.76540853101582        2.28596577394455        3.69979262143119     
   2.82455968234589        2.11294883195791        7.17839961969316     
  0.828591556825030       0.140331484142690        1.34771793162644     
   4.73515057745233       4.387003274059283E-002   5.43767905436966     
   4.73301386590245       3.405420270453494E-002   1.44426464087469     
  0.693563848095580       0.243580741796340        5.17243975244706     
  0.890647423052787        4.12069352648208        1.29706863801035     
   4.72044222665655        4.00692361512019        5.47772870398955     
   4.72840015582034        4.03772866785845        1.56902848012626     
  0.688570134028028        4.18259824170750        5.21303508872650     
  0.556585201225325       0.418972202128126        3.25761540375203     
   4.73056106344493       0.523464382767045        7.35565375178131     
   4.76956126403656      -1.063069930482457E-002   3.48316519541254     
  0.826128243166952       6.181324987185220E-002   7.09506785756524     
   2.78019731135575        7.93730899550157        1.30834911819278     
   6.65972295930232        7.72333282310929        5.32039195081733     
   6.68930472977734       0.250613907636021        1.74516639447190     
   2.66455399911151       0.484489058310458        5.06232052923849     
   4.38850068706421        4.24284704325638        3.49538531879576     
  1.005520136581610E-002   4.26141780873976        7.11573861171887     
   1.03018105521209        3.93298101976273        3.22970745099324     
   4.91721432311618        4.00549165261174        7.45991716208111     
   6.63560057436874        3.92368036812068        1.98737798688665     
   2.54839880647571        4.04268864298299        5.61893167859056     
   2.76533992040279        4.20176994394165        1.03081461960424     
   6.53234710219249        4.43655021875650        5.29309443422585     
   4.48591915976920        2.08281375504232        1.45771486362077     
  0.459746247154643        2.25620374243561        5.44628009707645     
   4.99501889129050        6.15303074584607        1.32343527234418     
  0.986479755441285        6.23954970952342        4.91841595824046     
  0.580273567120041        6.15220241287578        1.42199868581366     
   4.48325228065808        6.13256444849636        5.58031660984453     
   4.80512583557927        2.13755138171327        5.16149943776371     
  0.945817311071223        2.09712450537951        1.11151311959408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.678126317282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.640778013611477       0.503731358225825      -0.839514496521955     
 -0.215565999251499      -0.170125589446471       0.360023090542373     
  0.518960681094199       0.121075163781017      -0.290074513023110     
 -0.752893578635096       0.630736763334452       0.822067257385241     
  0.228196815223272       0.655898395806954      -0.781103738698770     
  0.217920871665501        1.14506115936341       0.145885506708612     
 -0.136818660541553      -0.971059736774281      -0.393476473725277     
 -0.265958951015230      -0.365367049827910       0.239391083814727     
 -0.983490543727333      -0.663319730372909      -0.100248133620294     
 -0.630369954912684       0.814855832052836      -0.508148276461237     
  0.382213091996742       0.526414245847321        2.33892986855097     
  0.411381997312409       -1.09492627266141       0.515366094580644     
  -3.18573496455991       0.250008402176417      -0.241941015133537     
  -1.83432494860233        2.20122944873586       0.152011996188544     
 -0.255043051917458       0.753994292682285      -0.637678005718953     
  -1.23579646333556       0.375933651608481      -0.432374631937294     
  0.751681937993106       2.610102695836084E-002 -8.798494132762306E-002
  1.455846675970534E-002  -1.07222557882150       -1.13698290735947     
 -0.299668312831165      -0.495639573141545      -7.840174631877697E-002
  6.633583112376139E-002 -0.372591393035401       0.867369036623796     
 -0.149685449621646      -0.177514733427797      -0.150727506793495     
 -0.465182733809194       0.632177678880083       0.277783126433966     
 -0.111882210512376       0.249352836235917      -0.875142047405472     
  0.389135742410642      -0.713984102581530        1.05824925445433     
 -0.251756806746763       2.505133018821931E-002  0.142177873775673     
   2.71413875579568      -7.555023450774871E-002  0.295033274916717     
  0.280534655425311       7.962156353937140E-002  0.491534784421720     
  0.278815199728896      -0.287096432515320       -1.79374078419398     
  0.547418890299233      -0.107709902149057       0.121840812786327     
   1.48997674290738      -0.554943171230909       0.181477885587494     
  0.206838655472226       0.302022589288297       0.143288200130846     
   1.72703791102065      -0.571383329199069      -0.562955854374470     
 -0.233576661916418       0.172220733209829        1.02108472048166     
 -5.116947532367373E-002 -0.827718192058888      -0.545276595885942     
 -0.263692908466395      -0.564728440347061      -2.094848037262208E-003
 -0.304095206503828      -0.180931360664695       0.525114293697456     
  0.636756114560917      -0.160974429815344      -0.166506635689878     
 -0.217655788306092       0.393802811059514      -0.128854367418765     
  0.118088966335086       -1.17951868236609       0.196733666885323     
  0.217503285897628       0.750765214579639      -0.137915891933611     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0090128211545       -51.0121994559745       -18.4283142007152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.673312301553998        4.15176406908828       -35.9877085326656     
**************************************************
     Configuration num.    448
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.210520952984068E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83737220520551       4.146705911536346E-002 -0.296201181940450     
  3.005470111401214E-012   7.79149759655818       0.212827256089285     
 -2.271472066841644E-012  6.726514854181950E-012   7.99623514235423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.85806022572422        2.04551295134481        3.59389922866457     
   6.61042040905656        2.12846664521096        7.40602463046805     
   2.75102464471459        5.90909167528362        3.66349297062633     
   6.67307970939561        6.01450309052388        7.47295994310653     
   6.70762914913788        5.80888777932331        3.47483114988786     
   2.95129374929778        5.78068991358087        7.67224358123328     
   6.85977689527381        2.15149949632763        3.53804314614234     
   2.71665954573416        2.02342253920421        7.68451381142617     
  0.838601319164926       6.691178038079952E-002   1.58174867355330     
   4.70668395269287       9.267544188896694E-002   5.42611099651110     
   4.83520766747152       3.197483841299244E-002   1.41546768261238     
  0.791923510477533       9.579347614362396E-002   5.49522351064819     
  0.851846047367752        4.07993509268908        1.70987153026612     
   4.73081396244727        3.98196571096137        5.50517310193031     
   4.81000965596976        3.92874951620497        1.64360422049791     
  0.940627812877811        4.01602867806363        5.80016720297425     
   1.00821335369265       0.410902063402577        3.43610451973980     
   4.94337347179688       0.264875991538919        7.45397074203878     
   4.61753745707258        7.66987054708309        3.65500570619401     
  0.637290253217161        7.60886336485660        7.67407988671953     
   2.78759240287870        7.55209562355085        1.35015927384256     
   6.65883961987476        7.62434019957956        5.33673552729154     
   6.80901259315127       0.207707621829066        1.44020464705128     
   2.81507047225163       0.395410911655698        5.55825025423283     
   4.68618148857557        4.11208529073759        3.65330828139468     
  0.653941672956516        4.25743551023538        7.78083105410302     
  0.786207807783043        3.67771218299277        3.73737703748588     
   4.40905650162548        3.85068861817163        7.60127917126390     
   6.72116862116380        3.95900063216424        1.68735918994423     
   2.79025692327038        3.89970458849966        5.87675946311359     
   2.81266423174828        4.03180373841894        1.88544804625206     
   6.73049399321692        4.21686543925752        5.30072757904036     
   4.56758875650444        1.91285156901127        1.67441480179534     
  0.737943708603113        2.01541789944347        6.07795387566732     
   4.89648362252047        5.86998077394532        1.44617700750145     
   1.05665234802823        5.92925661527470        5.47849119043031     
  0.613613314515373        5.98482986245277        2.14159583335152     
   4.51123723584315        5.96320661894379        5.74302939510934     
   4.94072616270469        2.00911967608578        5.26961509670482     
  0.805679014004134        2.18097994616322        1.34046576268267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.635782784801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.402714427269791E-002  0.162632011889511      -7.812729481693030E-002
  0.507933910976302      -5.528170177496504E-002  0.237132767266737     
  0.325755305010943       0.238728863587668      -0.138989116322306     
 -6.211413459214214E-002  1.261682701896996E-002 -0.150021485432366     
 -0.337895677024560       0.645103884535790       0.459357312249266     
 -0.748840119124113       0.632395005221356      -3.226860970164976E-002
 -0.517312092458049      -0.567447687394656      -0.302772287924958     
  7.912425162104891E-002 -0.630091930367587      -0.102404570014246     
  0.669760688958408       0.934890947088783       -1.81360879890970     
  0.872593952041123      -0.125545539415751      -0.399883650326419     
 -0.982231324314988      -9.348825406063949E-002  0.546980320017964     
  0.706585263583859      -0.391598248485785        1.15934554772162     
 -0.185007257596223      -0.872486536608796       0.878866312323154     
  1.489490228660657E-002  5.910872868985883E-003   2.26005299118644     
  -1.67248669976168      -0.164456688144410      -0.712759334684591     
  -2.26113796013385      -0.527455488190126      -0.728759365934962     
  0.242256558143726      -4.397831370941340E-002   1.66018781691916     
  2.952426713567648E-002 -0.102423623264481      -0.697131805685834     
 -0.429881343118608      -0.221527151010666      -0.394883903648438     
  4.878422776440715E-002 -4.847441504383417E-002  0.625301503815827     
  0.238169595062678       0.669726526481867       0.878264539921545     
  0.667127738281328       0.246126827562856      -2.927101481475097E-002
  -1.64161846681896       0.429592165306105       0.230951673687870     
 -0.990383099399047      -3.288079488789600E-002  0.294892494649205     
 -4.584978264848807E-002  0.218168872058702       -1.94368642491277     
  0.384364761653782       0.432185329156522      -0.640438189647013     
   1.09729723117416       0.343266032428683       0.599038279210820     
   1.84335135545633      -0.431894090910172       0.869952013956686     
  0.475503984708587      -0.266072134500352      -0.699375521710417     
  0.673805786876925      -0.521361447850123      -0.918633765768039     
 -0.550112292572297       0.320343770719875      -0.641190264350783     
 -2.061274521508084E-002 -0.375050773160472       0.867702818247413     
  0.184370328590715        1.12749096320965       6.909795653196338E-002
 -0.646990983309874       0.395673764598713      -0.636940830168513     
  0.321453945530280       4.753244843865465E-002 -0.142219727368947     
 -3.047945536166451E-002  0.603890697757122      -0.466218853009442     
  0.754488689654141      -0.474633242019442      -0.337590563547278     
 -5.485240319102655E-003 -0.644074044860644       0.259545910289393     
  0.366375748070276       0.806593070863227       0.246351264981181     
  0.582581698178464       -1.68305351900901      -0.140377826836005     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8733502335926       -11.5880003122123       -41.2051926533663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.70154793825433       -18.7635068270190        20.2774010773491     
**************************************************
     Configuration num.    449
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.210520952984068E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85388390912063       9.041925159811344E-002 -9.251373626227136E-002
  2.263734759888606E-012   7.83076722595014      -6.804792035807319E-002
 -2.320486779600757E-012  6.244964379177497E-012   7.83513833785104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.90968994483152        1.51339127024042        3.87820170289300     
   6.80810623071482        1.83849032420983        7.73875503403398     
   2.83514869289423        5.41679087788835        3.76096607298890     
   6.97674520678960        5.57510544844091      -0.107457572923635     
   6.81867542029859        5.59827690679907        3.77028813595737     
   2.97443042059311        5.61886709031886       5.020064822586165E-003
   6.73264930548440        1.83470498622325        3.94834820402137     
   3.16623080729609        1.60578517374463        7.76750722605533     
  0.966841493723482        7.45936246039012        1.87751270621796     
   5.03129780759385        7.49078174643506        5.75792990755325     
   5.06559158631965        7.50267121554638        1.73290146647041     
   1.04641483685637        7.52025061584483        5.80385086727431     
   1.12870604979682        3.44979909088780        1.86045784199747     
   4.82368399960051        3.58625113303337        5.76022172259469     
   4.90436419529052        3.66605777921548        1.87838737174275     
   1.09237105915709        3.54913572048214        5.80230244063370     
  0.845443606304173        7.19534289973824        3.80826924933883     
   4.96600768573434        7.32739907693729        7.68843609038610     
   5.22035383653084        7.82356429125107        3.82146653943607     
   1.41434544680626        7.60369688148562      -6.085769804302428E-002
   2.91566664480568        7.45787821136988        2.10697490325149     
   7.01262157117204       0.182698389779140        6.06400082109891     
   6.89032528213662        7.30572457322934        1.57212696473243     
   3.01996046984056        7.10258336582200        5.51963279378683     
   4.74299937539794        3.41369103098102        3.81236251468253     
  0.727338269805594        3.30028250167499        7.74408642247606     
  0.915509467793131        3.55178307311305        3.85128810301067     
   4.95823435696344        3.78839065058600      -3.098121222792543E-002
   6.97952155072069        3.89756232132545        2.00759758249887     
   2.94247408947975        3.88467928459121        5.72687308818755     
   3.10903805082368        3.54396253373888        1.35479160164652     
   6.80749082984593        3.33654033530675        5.77185776496920     
   5.13780957906610        1.66253983771615        1.63267451874419     
   1.50283013582672        1.60183955545069        5.89394907427801     
   4.69928883353861        5.56715683014097        2.04128613068053     
  0.654172021222577        5.50472602592544        5.93220509025130     
   1.27215202413928        5.51491705394035        1.57045047042220     
   5.24190315000431        5.56291634060569        5.60335135384721     
   4.65452869868319        1.61755271802261        5.92901344845184     
  0.962102691434187        1.51447934987517        2.25605808633356     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.542706389395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.524133427843206      -0.492830217670995      -1.758506476487300E-002
  0.206641715897997      -0.112572564452473       0.227526637042609     
  2.914831363701558E-002  0.703063996923767      -0.218018430737004     
 -0.128512639221309      -0.882189220443624      -0.406832556889594     
  0.561626177991959      -7.044624033522205E-002  8.176769389271010E-002
  0.607177454078039       0.149159907291420      -0.940707108006168     
  0.888568031334339      -0.240610372782472      -0.784648985857458     
 -0.753516782148408      -0.377890240911530       0.318340785972556     
  0.784437898092067      -0.430591684121872      -0.382551159568437     
 -0.714127209570121       0.312357104185947      -0.494381563987854     
  -2.40582553726309       0.103796141292459        2.44497435648971     
  0.551391480086150      -0.884446647811683       9.270452421449353E-002
  -1.05274217797675       0.724144247206533       0.136385496540292     
   1.36935615371547        1.04259950524645       0.590154765024002     
   1.87702345587512      -0.745495291633762      -0.426764279613551     
  -2.27831588178514      -0.175989370302410       0.584071442926896     
 -0.359613561588286       0.230529768726729       0.920020014172274     
 -0.797548901683734      -9.483968932049418E-002 -0.640161567871169     
 -0.229768808376670      -0.696067037598511      -0.752496974320288     
 -0.491522926940051       0.235678817693972      -0.490416863451750     
   1.21700755854978       0.788889522330715      -0.185093704569457     
 -0.359386617653644      -0.719080206027028      -0.475423187704063     
   1.72810589903389       0.352544316150452       0.272948317778812     
  0.216681304300015       0.288158578105149       0.251093470869907     
 -0.115024630684875       8.098427492755083E-003  0.134792410453991     
   1.32513397608157       0.782387073968187       0.300330250901308     
   1.01110447982720       0.412949528143980       0.373985990167597     
  0.973379803599176       0.160951668461196       -2.00235269145751     
 -0.699906482791452      -0.343224769198715      -0.258453306831558     
  8.415358434040159E-002  0.194714143929250       0.731041068117507     
  -3.02217164693523      -0.723224329762329        1.13038052056603     
  0.417916949041120       0.230404535904091      -0.165290485884098     
 -0.255328135557485       2.280957791374370E-002  0.429864623092211     
 -0.136459216887745      -5.868806192575061E-002 -0.836629187984919     
  0.409206097944759       0.456928848935204       0.394170844886694     
  0.245390102561109       0.306069197825891      -0.193095280303245     
 -0.985598171880396       -1.09344432048490       0.697221773070978     
 -1.893692326185238E-002 -0.360769544635606      -6.243765493777689E-002
  8.661920788696575E-002  0.142217803052788      -4.098089046384980E-002
 -0.313303255773752       0.857974522402263      -0.339442025249321     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.47928524001816       -9.90378760985404       0.243738224102271     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.07027412638280        14.5162412475947       -7.86211193019133     
**************************************************
     Configuration num.    450
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.210520952984068E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81228832651768      -0.208103202951576      -0.268216681786448     
 -3.407142097826087E-013   7.78446046705151       0.145805027912132     
 -4.976078182561251E-012  6.990984116878156E-012   7.92630697764402     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19816438568727        7.47247009724328        3.54560029528426     
   7.27148602951213        7.44587821299648        7.34911091071409     
   3.44507828215073        3.66826080975775        3.21211502695982     
   7.06392080419274        3.49768305695483        7.27157149888503     
   7.25811657770824        3.62445359055172        3.34974552018498     
   3.30408749268091        3.83458316379066        7.45771335045807     
   7.38190943990817        7.56092864606041        3.50994743975276     
   3.23658869364631        7.58219629299461        7.61116827352926     
   1.35759618467747        5.67261225128314        1.61789282965276     
   5.29125561404665        5.70313366739983        5.34411462273665     
   5.43222069850295        5.61656120256530        1.42394577727469     
   1.38835622720018        5.71352532734566        5.54432083319345     
   1.28145424683123        1.77911562620212        1.42935882877404     
   5.13814126957582        1.62684124909552        5.25285440375164     
   5.20518002676627        1.72667323800485        1.37213328066817     
   1.46064562088669        1.87443146515779        5.44875646864704     
   1.19719940997901        5.81936869894693        3.54420661445533     
   5.17395370116745        5.59203856928238        7.29409646867650     
   5.63390128376677        5.77107061136189        3.35219502957461     
   1.68074141096869        5.71938315239813        7.53035862532401     
   3.33702333747807        6.09820122505162        1.73796288413938     
   7.27921266091331        5.74327060465938        5.55392124574835     
   7.27413514819737        4.78071889463207        1.24572530795978     
   3.30997100728457        5.37228296390879        5.12131208806694     
   5.33100901484222        1.62022021245774        3.37773316818291     
   1.61699432602824        1.76553415726696        7.36058182920080     
   1.16685577248378        1.79402490595248        3.49241684387226     
   5.02202497408798        1.70148230162703        7.26339952505492     
   7.14746788278434        1.82209734248561        1.24711043514223     
   3.32571017107104        2.17090966666518        5.16363526485029     
   3.35896409318218        1.25244572440850        1.54167368075746     
   7.28622473420705        1.35817447597285        5.46617630391020     
   5.72909429007235        7.56514020526392        1.17963403461929     
   1.68657612200072        7.65323550905217        5.65272086488454     
   5.04384037509538        3.58317752052879        1.53296488819978     
   1.04052540113983        3.80746982028372        5.65084330528840     
   1.70717307748022        3.67044443385327        1.51046985440476     
   5.51298255474987        3.62099399450592        5.22528826702622     
   4.85100554663334        7.50905148388282        5.63324461749520     
   1.03333434025940        7.57037491681427        1.59771997238569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.592647295041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242963311511603       0.680427479429626       0.758025722915129     
  6.568431429901130E-002  8.428856123140163E-002 -0.536301250475586     
 -0.401065118873442       0.368264058042429        1.31880823312570     
  0.101562910595160      -0.348302353127353       -1.33780162261722     
 -0.169792508707065      -0.470992128906938       0.499998370286407     
  0.132606166314113      -0.354860808836225      -0.695776340851114     
 -0.640004199551375       4.126355892047256E-002 -0.235781945589125     
  0.764271941404357       0.111618638018869       8.934836068311952E-002
  0.135480400765937       -1.11707604071011       -1.07923985382163     
 -1.018281100177131E-002  -1.99302574173625      -7.329593971308279E-002
  -1.05488035431724      -6.091225403847226E-002 -0.385476268229374     
  0.393163369789329      -1.448844476933471E-002  6.211459917881412E-002
  0.775156644006618      -0.473744250612103       0.319726829186115     
   1.39954035114353        1.15465589292868        1.58261258063106     
   1.19748083543930       -2.68146912828166      -0.605944264643345     
  -1.11473807715717      -0.491856828211940       0.450824808620219     
 -0.349384416250693      -0.401803655917604       0.768629403845619     
 -0.143138291380270      -0.728119465822177        1.05891034874797     
 -0.311714400559154      -0.134610893002961       0.387980077029729     
 -0.507597464709840      -0.298175280459756       9.333888670279350E-002
  0.828729206398571       -1.21613854834548      -0.718684509717395     
 -0.589430091896066       0.361261579640864       4.917923464230275E-002
  9.661023357340867E-002   2.16866384960745       0.208723780004863     
  0.339255598651518      -0.266358251327780       3.135343222435508E-002
  0.252344260051272      -0.423353615670956       -1.32406846631573     
 -7.704520042949928E-002  0.127866105977242        1.33535832293732     
  0.233850943925925       0.372959535363644      -0.574510541829051     
  0.162124661423209       0.857933044997675       0.665217604824782     
  0.818739871017697       0.556069978069346      -0.262289741382621     
 -0.364956519861761       0.126094466297705      -4.720020015709522E-002
  -1.14945349941831       0.934522548666844       0.223831925716103     
 -0.947927577915661      -9.830652894489572E-002 -0.374858228019924     
 -0.461701255950560      -0.987445044076453       0.925873373193432     
 -4.083530314887913E-002  0.482099448910673      -0.663680358844677     
 -0.316414840084792        2.10245015583992      -0.593308643934489     
  0.256849650473302      -0.590962919770410      -0.424169013926581     
  0.167364557717397       0.594201446290507      -0.128962215980321     
  0.233231559660942       0.355657108949521      -0.148655017936493     
  0.257688308087599       0.934090522316824      -0.704226429652030     
 -0.211307083433671       0.737939955979682       8.089865437841134E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6036429187638      -5.005955078705819E-002  -20.2728603092812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9953176249931       -6.17047195969780        15.5604340130711     
**************************************************
     Configuration num.    451
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.210520952984068E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81011388333743      -0.202500706830315      -0.261134902825919     
 -4.187531529505086E-013   7.79179288325114       0.159025699130000     
 -5.005888443954103E-012  7.028309164177926E-012   7.92079378067166     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19747193490115        7.47384429344745        3.55025130866060     
   7.27128139381338        7.45759668952728        7.37908814209823     
   3.45754788218773        3.67053181823246        3.22816346093008     
   7.06371035469203        3.50659748484730        7.26856395010815     
   7.26624596055282        3.63031622434933        3.35512089983641     
   3.28808247842865        3.82940318041267        7.46924496137597     
   7.37063219679880        7.57026364996032        3.53020865703494     
   3.24285116107304        7.60659665003534        7.63249551903763     
   1.38963617732362        5.67725533589513        1.62941150285963     
   5.28369708394796        5.71218425270853        5.36242697415217     
   5.44284552388376        5.60726841162256        1.44031733146574     
   1.39443532182789        5.71654346398490        5.56221985601694     
   1.28871998344423        1.77114386771755        1.41613830338452     
   5.15256399388288        1.63324739633209        5.26915036829730     
   5.18716848194188        1.73232094669993        1.37260409551017     
   1.45285403148921        1.88014292757894        5.45260251331584     
   1.20864518444515        5.81204381076645        3.59843329909040     
   5.16276811237112        5.59131028889025        7.30743440159206     
   5.60133819993974        5.80909465346815        3.33362239296325     
   1.66325281568562        5.69691955037274        7.50998226664114     
   3.35180291347783        6.10801267512360        1.74051973395238     
   7.30296695405096        5.77407607938015        5.54491660110684     
   7.20866237672312        4.76718775205345        1.27725584322435     
   3.30930947567006        5.36893266979261        5.10024070193577     
   5.31224794202947        1.63495515927075        3.40821713237740     
   1.62145722326703        1.77242708352046        7.39079386119461     
   1.23616416565446        1.77640696503398        3.49663023612589     
   5.05131816450931        1.71351904593735        7.26627925995750     
   7.17773310340538        1.85524364285053        1.24354097428028     
   3.29014553108233        2.14758470698383        5.12549484312692     
   3.34772128014214        1.24946949278854        1.56213370688236     
   7.28898772655469        1.32388393126313        5.41440003530940     
   5.73257707634217        7.53127959701457        1.26328140695478     
   1.69022842606061        7.63896713496962        5.66696372849260     
   5.05274179550800        3.58053967402332        1.55621410174630     
   1.05129368058200        3.79293253765839        5.65837704950820     
   1.65112933334306        3.68795536887622        1.48484214582059     
   5.51615665446763        3.61966949872562        5.25508451917034     
   4.81620419408104        7.49581834394192        5.61498509967856     
   1.02833305634095        7.57195680228038        1.62855834519556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.516389169381     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.224104465811477       0.762931500527836       0.942513580574032     
 -4.736590139521826E-002  9.064042765634661E-002 -0.504345152211917     
 -0.656957909977088       0.313473386501910        1.18818760473023     
  0.224198025826785      -0.250033616349563       -1.12703153656960     
 -0.115256345844413      -0.546088818899846       0.536814706546478     
  0.201918954126234      -0.278449714410328      -0.724450308105328     
 -0.504563696766236       8.254925757672957E-002 -0.321832217303012     
  0.651803908006724      -0.116649353344834      -7.272286199103210E-002
 -0.706032059146462       -1.06770765839414      -0.781934113467837     
  0.246689206980450       -2.26333379149924      -0.411443065757191     
  -1.60214542595712      -0.130522411995725      -0.538928403219853     
  0.486565175390431      -0.245953927505599      -0.132383915876773     
  0.968599241996907      -0.174503668497707       0.854371437762225     
  0.750397029489020       0.896518400065035        1.49349441968558     
   1.79785210075548       -2.85322668042095      -0.299444775040420     
  -1.11955799672090      -0.916917818298089       0.470658903763234     
 -0.441830911566683      -0.378283806537398      -0.244914960617430     
 -6.811877392606605E-002 -0.657621996684955        1.02091120348634     
 -0.191152395836199      -0.356370092842974        1.11614642877705     
 -0.257906650775249      -3.630198994215986E-002  0.728531145253411     
  0.635952642139681       -1.29768556499168      -0.816805042094054     
  -1.16235237573531       0.306217362649810       0.148899822700315     
   1.17850050920556        2.30631459221517       4.101982334052685E-002
  0.429053753785726      -0.304973103383852       0.260809780176754     
  0.333896536556329      -0.378231164838373       -1.85558818332265     
 -0.177272611195927       3.883514509278591E-002  0.599515488744268     
 -9.493364219154575E-002  0.325982959950578      -0.725950628684688     
  5.668128665620194E-002  0.599442895694900       0.750283909291874     
  5.383596847366731E-002  0.235932418842778      -0.194090299443906     
  0.635799277231243       7.606730356974972E-002  0.299496730385809     
  -1.05638711540344       0.964056541658074       4.750996382038455E-002
  -1.04450543200466       1.814579127668286E-003 -2.613312716911555E-002
 -0.234556896315708      -0.196047187238026       0.414470844197944     
  1.751341775340050E-002  0.819300693163437      -0.453433370009217     
 -0.526255567962394        2.05973948303175      -0.644349849539560     
  0.178899013094124      -0.397925608805639      -0.404724562977480     
  0.528270755109016       0.308740156793568       6.092637017216507E-002
  0.236791446108287       0.411817516366533      -0.215778385639693     
  0.280999665364741        1.56421009716662      -0.492309098038607     
 -0.117042727163833       0.692299366773823       9.519072656975972E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8977999131468      -0.174935128489779       -14.9111019176238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6522370852830       -7.90436960467746        13.3347936391003     
**************************************************
     Configuration num.    452
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.210520952984068E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80744745839109      -0.195349241169565      -0.251055476428514     
 -4.988743623906285E-013   7.79892133645211       0.172649835188263     
 -5.032029767787151E-012  7.088432579095049E-012   7.91532937777815     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19695357655095        7.47731621481226        3.55944157677312     
   7.27110315222350        7.46994463706537        7.41034351833120     
   3.46956612527994        3.67403067545722        3.24863922779451     
   7.06241084495155        3.51558070693216        7.26287176842906     
   7.27299541220671        3.63611012405184        3.36410714999080     
   3.27335535946564        3.82430417251816        7.48099053009587     
   7.35713004081860        7.58043903848298        3.55270645458351     
   3.25105301297941        7.63177526380435        7.65603537041724     
   1.42201827445776        5.68058035275701        1.63801851800547     
   5.27524782964771        5.71626458451803        5.38142307914035     
   5.44978351332421        5.59969259609806        1.45689038198888     
   1.40187955687988        5.71825523023270        5.58144503848467     
   1.29678587758177        1.76250048371806        1.40674092161363     
   5.16890355839095        1.64226344454485        5.29187404680968     
   5.17231405638040        1.73278127747138        1.37327269369125     
   1.44317016272180        1.88436265232722        5.45819405770218     
   1.21076459890004        5.80348737185613        3.65034357879327     
   5.14977655359764        5.58409179931703        7.33637802743826     
   5.56536426088979        5.84318346537581        3.33274248459388     
   1.64069971707504        5.67257357856135        7.50047287813321     
   3.37138939532507        6.10156040168626        1.73283917140059     
   7.31105244170780        5.81163275529139        5.54057181809475     
   7.15782311929035        4.79152316385792        1.30848532107418     
   3.31068447586954        5.36359942309851        5.08438753170196     
   5.29669121322804        1.64588548612226        3.41517180231020     
   1.62321517368898        1.77940949349914        7.43056644374643     
   1.30226553372118        1.76264018430723        3.49419029646735     
   5.08223103903918        1.73452817948315        7.27935903940910     
   7.20808849546283        1.89155501298610        1.24087253233330     
   3.26625518926020        2.12571148438135        5.09674776108263     
   3.31735770682401        1.25807330801671        1.58479450643856     
   7.27959715161136        1.29217524436757        5.36515627559281     
   5.72924856671436        7.49650936663341        1.35849047406100     
   1.69471772000999        7.63715597008237        5.67737551007676     
   5.05088412739907        3.60746197865519        1.56971409600012     
   1.06157593651418        3.77586350006435        5.66436965956561     
   1.60490578540823        3.70974084866886        1.46428327556304     
   5.52354009646822        3.62284028835800        5.28262038293781     
   4.78604728329137        7.50970044578499        5.59190846164921     
   1.01712447339561        7.58692440891030        1.65838127579033     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.456818373128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261504618505675       0.751069604230075       0.952865688541177     
 -0.190690882012868       4.966322997535736E-002 -0.454087323962524     
 -0.803005487142523       0.211120693362601        1.01754576374383     
  0.291311857791127      -4.126409725139384E-002 -0.775914306249650     
 -0.105152438261463      -0.589002727292097       0.475434909345856     
  0.330871471353828      -0.229819241173121      -0.675755085326181     
 -0.438174336442735       4.826070800658177E-002 -0.399453860526528     
  0.620345151247166      -0.303145046807481      -0.222875211898354     
  -1.24514002753350      -0.761499377759634      -0.571459894782139     
  0.329185149664301       -2.05271987014933      -0.496942892601657     
  -2.34230133972086      -4.911941277391179E-002 -0.532770924484591     
  0.473821279384335      -0.393886281275702      -0.316494110079731     
   1.09511338089633       0.215692584606344        1.56827305517713     
  0.470896865730001       0.756896759874321       0.848875035944777     
   2.09451768172865       -2.43809674335211       0.111493445727698     
  -1.10031031729975       -1.31553570896975       0.360573161740363     
 -0.457048414139011      -0.334712606919144       -1.11884231034153     
 -1.763147093976954E-002 -0.465459864615674       0.705946636238001     
 -8.507666976355185E-002 -0.566528996199815        1.61213722356939     
 -7.752783873662325E-002  0.216040302863994        1.22365028871584     
  0.377502480806803       -1.16870091407852      -0.745556114286462     
  -1.38262876934520       0.206129524549468       0.254544824944723     
   2.15918496179786        2.00003582268180      -0.205042111116487     
  0.423377078090090      -0.262763981766882       0.526824875640931     
  0.356315023810851      -0.301204758633389       -1.38015498114598     
 -0.271902069089917      -2.105805021863535E-002 -0.251618422069241     
 -0.375782931286847       0.315836164205290      -0.718167027264031     
 -0.110822868791110       0.323748537026505       0.349586835094905     
 -0.537967973268081       1.812071618816367E-002 -0.123233248323409     
   1.24260058268992       8.819902141038881E-002  0.592738984465023     
 -0.784385853504097       0.958075111978946      -0.203541695945751     
 -0.986446099529012       0.183956601310972       0.338551347133330     
 -4.322197594445257E-002  0.798662992384466      -0.102106569584486     
  0.117496764976788       0.918445851717338      -0.247270658486300     
 -0.598155798957921        1.14288555394797      -0.742049807600951     
  1.050637935765128E-002 -0.105909305295953      -0.343280480182557     
  0.761772631793511      -7.854629934771779E-002  0.199149146404218     
  0.242838134017028       0.488249668136841      -0.269336238074048     
  0.333190961154076        1.33286790580309      -0.203701160063473     
 -2.866473906841324E-002  0.452571145377007      -4.505054409381647E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.08655495986865        4.98143467395226       -6.62945786258977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5761400988239       -11.7716175272313        12.6271699859079     
**************************************************
     Configuration num.    453
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.290375723789263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80445717704513      -0.185860389134166      -0.240127527838356     
 -5.223591948709205E-013   7.80532813890729       0.186934064490733     
 -5.034864176719651E-012  7.087499371545349E-012   7.91102500347382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19916439757990        7.48148806576930        3.57398795387351     
   7.26926480838675        7.48528596129615        7.44319409250426     
   3.47725919370989        3.67830471644835        3.27230500631158     
   7.06035640868382        3.52501611323724        7.25674041139509     
   7.27919872132868        3.64152015903012        3.37396895111252     
   3.26106721046228        3.81977785147632        7.49321061830376     
   7.34187909606942        7.59183939899161        3.57641619399926     
   3.26098067868051        7.65433506416032        7.68296038268764     
   1.45297439976987        5.68322198082332        1.64479959775609     
   5.26848398985189        5.71385957437510        5.40147435015411     
   5.45223632291609        5.59390550963503        1.47218128011830     
   1.41092767586368        5.71807061795987        5.60115406925273     
   1.30688059404263        1.75452979870701        1.40300814664104     
   5.18736784841280        1.65428586935451        5.31899768783809     
   5.16230471283302        1.72964163735420        1.37431150334024     
   1.43041214311003        1.88611495939204        5.46433024097960     
   1.20554531864452        5.79243550392520        3.68487312121251     
   5.13863889755091        5.57282938127830        7.38056033670262     
   5.52647238545875        5.86449465619837        3.35724542568525     
   1.61472129972474        5.64993608109873        7.50974220345492     
   3.39509031066424        6.08050786961853        1.71587372141336     
   7.30174398303954        5.85446016866405        5.54269789320263     
   7.13543712723967        4.85183909222809        1.33795904810938     
   3.31437047252174        5.35659108087459        5.07817261796685     
   5.28714127021426        1.65305044718586        3.39838818333832     
   1.61743322161173        1.78398901812293        7.46211334711369     
   1.36337772539608        1.75598800312194        3.47915852004596     
   5.10923488883796        1.75982543138680        7.29989226077624     
   7.22717143385082        1.92777307454167        1.23885293598011     
   3.26142956965866        2.10891898808604        5.07954421009936     
   3.27652563229282        1.28442985186533        1.60019166081288     
   7.25335718863957        1.26713389967066        5.32028128536176     
   5.72621485672023        7.47408830871533        1.44993628969243     
   1.70157139471390        7.64880485760352        5.68423383328815     
   5.04651493147449        3.65415982304244        1.57340103273119     
   1.06947633333695        3.76163227919459        5.66623057885436     
   1.56959000221129        3.73213083514189        1.44827105481698     
   5.53385810700982        3.63292436650030        5.30273972360723     
   4.76288748500426        7.55035122124583        5.57062494760674     
   1.00331266310214        7.61105450139442        1.68661638866899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.489512572371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.302155896554276       0.735496602295338       0.890668379980290     
 -0.237189728034667       4.736602299143713E-002 -0.488196633570195     
 -0.853829519327948       7.338716674679535E-002  0.898098949881838     
  0.399284229645473       0.174944593164269      -0.396267297225793     
 -0.119210713066949      -0.583526224698503       0.371326637011917     
  0.373404395584656      -0.192786018660513      -0.667964570402801     
 -0.372586871236963      -3.432866950788781E-002 -0.491226827345286     
  0.505243055925097      -0.420216743950213      -0.464195833170930     
  -1.55474460166138      -0.264290464935892      -0.306573445038125     
  0.214243557980095       -1.40992498191670      -0.453404945780198     
  -2.84552818429648       0.469835834871205      -0.213512252235509     
  0.196334437349107      -0.229624245082580      -0.498905912697307     
  0.978606046621927       0.688827837225841        2.32779465211102     
  0.104424307961166       0.596936058688217       3.843274052842765E-002
   2.12350173694312       -1.63364361000780       0.566405618717310     
 -0.644688378025011       -1.62482424200326       2.597271880085468E-002
 -0.354756663460709      -0.294699308064699       -1.60400851910173     
 -7.086973276378600E-003 -0.249229008459550       0.267012615984645     
  4.072231223699618E-002 -0.680715548046644        1.58341629163418     
  3.692305337760892E-002  0.419013423048719        1.37672437709434     
  0.123388734832248      -0.978821406523943      -0.549215601785588     
  -1.18508849077814       6.117685803973078E-002  0.362648660806034     
   2.81286233198779        1.40153886603413      -0.451809548701563     
  0.380487243975104      -0.151007743926446       0.790789349553626     
  0.334677504102980      -0.144327526375566      -0.887479429144430     
 -0.270017336842861      -8.306148952708228E-002  -1.37156983042147     
 -0.694106132206485       0.365262936399683      -0.346852471379386     
 -0.179099211491417       5.940015419269759E-002  0.188161499797160     
  -1.03282025865017      -7.188172542207391E-002 -6.732080390492885E-002
   1.18064608713566       7.280538520593104E-002  0.940157986383757     
 -0.149800119584609       0.727675982248208      -0.379907909426137     
 -0.619634899543135       0.406059226521730       0.681582408555592     
  1.325408434197892E-002   1.43885567694692      -0.503924441567837     
  8.470111889762094E-002  0.692571085165980      -5.482436020833517E-002
 -0.725586512353795      -0.120032062768502      -0.749312015613054     
 -0.122928682733730       0.187606768058079      -0.295249559438685     
  0.852319227060119      -0.393783074402170       0.305515051915571     
  0.267558219195361       0.647015879204288      -0.305089123981329     
  0.490485698151571       0.368760963249991       4.766958555672195E-002
  0.150548271261784      -7.484076066981220E-002 -0.118792193998577     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.46063311451984       0.481808562360027       -11.2518388873260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7665797011454       -15.1510097250725        12.3256306472426     
**************************************************
     Configuration num.    454
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.290375723789263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77696106748091      -0.131450456513891      -0.168994398205492     
 -5.788858917343272E-013   7.83721638931303       0.235880479490268     
 -5.014810347078856E-012  7.059315477293577E-012   7.89020734492678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23755543640024        7.53139986923681        3.65975826912957     
   7.23957226055074        7.56599200905191        7.57933210767408     
   3.46023296070116        3.69382361474613        3.41816613560946     
   7.05913884915564        3.60260221512104        7.22390784891342     
   7.29314538624174        3.66889618365113        3.42311013712662     
   3.19688603485249        3.78434336270505        7.52348377392574     
   7.23683942191954        7.63824578794555        3.64718523098816     
   3.32530327690145        7.76462874019389        7.77162203420600     
   1.55321052917106        5.69252709983982        1.66676162452726     
   5.23184438078779        5.67104260860176        5.50827998010391     
   5.37870433955893        5.61394199549164        1.55437247733128     
   1.45513950739347        5.71948793678292        5.67840827070896     
   1.35735459939527        1.75037466281845        1.46608077440095     
   5.28091281697513        1.75506573078128        5.44842310611251     
   5.19318819788693        1.67833392476835        1.41465103926332     
   1.36315970426321        1.82757903490951        5.47139385678906     
   1.18457064342391        5.71047684841230        3.58515117657729     
   5.06784297810631        5.54393042179945        7.49116187152461     
   5.31096471267246        5.76676841761441        3.63630803842141     
   1.48888651840506        5.72108076959584        7.66003298964865     
   3.49945021263850        5.85633247189520        1.58005533551263     
   7.14803663177306        6.07710168983885        5.65522259494481     
   7.45992025780885        5.39547731062030        1.37692904324750     
   3.32200675208933        5.35032843110769        5.26572371638596     
   5.34033587931271        1.70278008889528        3.32292352621076     
   1.55013249912184        1.74804877145061        7.33237213719820     
   1.47144846726885        1.82736378059186        3.40492919849783     
   5.14634456019816        1.85167748848062        7.35138002489961     
   7.12401704783555        2.07335889322290        1.22159430897696     
   3.37678903644048        2.10512815773127        5.29170161350967     
   3.28274124662603        1.53638871102092        1.53291200278258     
   7.14313284006171        1.35007460836401        5.33085513254802     
   5.72310090179330        7.68140681579513        1.69988586838252     
   1.71453441367143        7.71577870668259        5.68690932321321     
   4.92831598548722        3.65835963539052        1.46162825446708     
   1.07728323318909        3.80490929089420        5.61971201337442     
   1.59158517286804        3.69776407628193        1.49001400301294     
   5.64396579476466        3.79064463603595        5.32024963408044     
   4.77191264881317        7.68194378464154        5.53822666360344     
   1.03445320289998        7.64790074285614        1.72270826076402     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.625330531951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.214589285392287       0.542140420159772       0.184448730524520     
 -4.372550992690484E-003 -0.182969075279022      -0.105975278525056     
 -0.318863239187039      -0.339885800955351       0.108010021127714     
  0.748931601384229       0.814350074595244        1.07277102272184     
 -4.689866965656504E-002 -7.375002557884729E-002 -0.640694329145279     
  0.418189467675663      -0.216375244842270      -0.475147929992344     
  3.878636297395969E-003 -0.420682758998137      -0.231583545782847     
  3.385186449556172E-002 -0.581513082366079       -1.16576190875504     
  -1.60756982754198      -0.306979103913528       8.439580352398607E-002
  0.396184750290185        1.10569632264146        1.10197711844447     
  0.919289784866012       0.650173954518138       0.496978895922495     
  -1.21474823679672       0.751402641643686      -0.936062202831330     
 -0.488822040606514       0.851396935519751       0.260370664644556     
  -1.61215949773848      -0.126878842555568       -1.97253089822921     
   1.78088469471789        1.53995871757062       0.219551692654824     
  0.832518908984500      -0.249056751081334       -1.49462218271145     
  0.607024165958821       0.139458431631664        1.55821984986143     
  0.468813283992534       0.341953740292589      -0.446540083281790     
  0.477623590614262      -6.310362526745345E-003  -2.17205217905399     
  0.582351382847375       0.375491253367246       -1.85332039857096     
 -0.792466900045447       0.640463038090459       0.851781460684377     
  0.849541720299719      -0.449629954122638      -4.248284280992485E-004
  -3.00259375011215      -0.496264832499308      -0.122425442645095     
 -0.491388082976518      -3.449089738043052E-002  0.475118036025349     
  0.139940472111565       0.220987995913742        1.32476255630764     
 -0.312674957115524      -0.113461030667642        1.75315000211675     
 -0.787635249737029      -0.111947502751421       0.869538198998774     
 -0.117502142481959      -0.447744347174953       4.951099735606761E-002
   1.02195710150270      -0.444515933063050       0.323971151279958     
 -0.888228821150430       0.502400098010769       0.331775803999539     
 -0.356721534335698      -0.723846887232769      -9.634241761949583E-004
   1.49434831491094       0.375626432046092       0.459599920317636     
 -0.528309116391200       -1.79185423076323      -0.806163440564674     
 -3.561323189596402E-002 -0.445303020859842      -0.165426124438987     
  0.253956039709533       0.292953240476271       0.133154411956600     
 -0.350955745311952      -0.560304579218459      -0.115790349391146     
  0.529488114686959       0.585713973511738       0.310103523597089     
 -0.129189772472453       -1.26664912598331      -0.254005287591047     
  0.515779342530590      -0.602228869815336       0.823602631803314     
  0.799070996747294       0.257916311903628       0.166690686457844     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.81358878218400       -8.72801932367079        9.38857704254463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.87069938555199       -18.4616095831444        12.2331430551425     
**************************************************
     Configuration num.    455
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.290375723789263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77197499471550      -0.126538788819028      -0.153429768812416     
 -5.807260512403733E-013   7.84164091220288       0.235974220321973     
 -5.014915928085966E-012  7.059267226053867E-012   7.88735989196737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24907378422207        7.54332630167890        3.66829008479456     
   7.23602916599240        7.57081065375033        7.59803921564272     
   3.45136991798532        3.69071173221929        3.44470168730431     
   7.06484159716480        3.61877230955069        7.22557204073635     
   7.29797034136751        3.66816616033053        3.42559698880479     
   3.18724603219028        3.77324616805784        7.52489779530566     
   7.22010279643497        7.63550867897335        3.65050720230454     
   3.33461203208663        7.77800502183528        7.77044419693168     
   1.55622578819020        5.69029720877989        1.66648715149912     
   5.22575577363932        5.66312651751481        5.52970035069384     
   5.36579825973889        5.62085434727033        1.56617238408096     
   1.45381638654757        5.72099778979439        5.68202202516750     
   1.36002309093914        1.75659861555640        1.48221789364719     
   5.28837612399042        1.77160514182451        5.45810175561574     
   5.21470276391595        1.67110454474387        1.42630702657101     
   1.35633125206840        1.81141054248178        5.46157515553981     
   1.19703462929060        5.69100267236895        3.59173229149864     
   5.07207572062847        5.54511656376364        7.47701295408704     
   5.29114376579675        5.72012691611296        3.61952543405699     
   1.48346094732413        5.76754325961440        7.61526814818388     
   3.48567606421096        5.83477278566435        1.58445243150170     
   7.13959011738925        6.09729420385285        5.69591916829055     
   7.46029592284738        5.48667366302305        1.37000645639763     
   3.31418261235921        5.34827035809077        5.32486121198396     
   5.36014138673816        1.71421056625487        3.36687257237455     
   1.52418661491477        1.72296064348621        7.33879421192273     
   1.44809795409512        1.84852560068248        3.42103812302629     
   5.14260090634374        1.85593001840396        7.34947613856671     
   7.11831177293070        2.08167620457941        1.22861284341516     
   3.36933951556590        2.12435815052971        5.36675333247556     
   3.32416662271348        1.56115149915629        1.50755642344829     
   7.18364179247582        1.39159233283366        5.37986536882293     
   5.70085936430835        7.69714051966804        1.68921281773440     
   1.70817624938496        7.69044927989823        5.68357067242354     
   4.91642754890223        3.62467066794609        1.42967888811120     
   1.06343761781032        3.82491962563810        5.60324364832967     
   1.62508037139074        3.68260331579912        1.51811980481813     
   5.66226817436377        3.79327579826030        5.30742056946887     
   4.79660581977024        7.65225386572892        5.55189412889986     
   1.07068483438732        7.64525253263388        1.71350506992869     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.840277078703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.185173723613837       0.456667597770042       0.179994142462598     
  0.112323245197124      -6.980549825403365E-002 -0.103536884064995     
 -0.181354134931964      -0.298159409270184       2.400045862391986E-002
  0.657715703647457       0.714998202012264        1.04241682562257     
 -7.764368703065588E-002 -3.540390268168201E-002 -0.610010534558252     
  0.445995266497302      -0.264403473912224      -0.463771168816696     
  2.647781580796939E-002 -0.394676567368138      -5.887748127476071E-002
 -6.464180547945698E-002 -0.561313843230470       -1.17528127261348     
  -1.64805391517626      -0.247389660287760      -0.239894232957532     
  0.537089045469206        1.20667820020080       0.518491528030937     
  0.905846434849128       0.298637759685663       0.150056623916393     
  -1.31636295436750       0.734465668761710       -1.20822598780283     
 -0.141604804935102       0.505178047344977      -4.411482530216145E-002
  -1.23339419881137      -0.544010875009085       -2.14407940814428     
   1.55205561365798        2.13888149360625       0.251155400137374     
   1.10047523247624       4.321285729889238E-002 -0.917935678829786     
  0.570945045783967       0.196072579747191        1.31225630930696     
  0.399413232955691       0.263376218465984      -1.543437542758957E-002
  0.465668377800619       0.152213194063124       -1.58358167547443     
  0.639993647007531       0.116697869092140      -0.739135566613022     
 -0.524214128088098       0.526690965962240       0.727071650121012     
  0.791215168323709      -0.557157935876742      -0.304059033502012     
  -3.03100301498930      -0.770853788701829       6.801127165844005E-003
 -0.326158784913969      -0.138303849418018       0.203035960766736     
  4.991338708947447E-002  0.125540918265066       0.746626654080133     
 -0.282982904417992       1.650195508387065E-002   1.55452904519028     
 -0.612771536878641      -0.278809380857843       0.798785591390059     
 -1.209950846792452E-002 -0.498916040035875       0.509266102046708     
   1.37738851287389      -0.431003732543070       0.361945323202161     
 -0.659721928374118       0.379878325576680       6.257093508585639E-002
  -1.27759164943377      -0.884718796460017       0.272841166861476     
  0.569416006100807       0.162819802355954       0.219517716495571     
 -0.328496168495367       -2.34615864182640      -0.537000879593362     
  8.619131576403427E-002  9.493228487980093E-002 -0.307598009978023     
  0.327123016261559        1.01418279401016       0.399432129472132     
 -0.303307416112376       -1.00925593363632      -2.155729901394421E-002
  0.277449466838951        1.06264471471793       0.184936245486828     
 -0.197548676137125       -1.36778489590362      -0.112269462994241     
  0.375334913414436       6.566587007475516E-003  0.704574346938250     
  0.763628049136689       0.481917740671087       0.354037472584151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.72754654373193       -6.67011116193252        4.07214181862736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2415733488615       -17.9834577087026        11.0991552115202     
**************************************************
     Configuration num.    456
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.290375723789263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70853265181250       1.722855777599773E-003 -8.514393284763748E-002
  9.469412531207450E-013   7.88775586904127       1.092350119277457E-003
 -2.698385816039162E-012  8.611557496019212E-012   8.01581130097972     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35806277182099        7.09203395192259        4.00231844476764     
  0.190467009537760        7.33402268116115        7.85072706073861     
   4.09710857240760        3.38240089532790        4.15808531639324     
  0.369588406300747        3.38135960671210       0.195201282857340     
  0.501650323637460        3.16780191543383        3.83520676411113     
   4.25500234940509        3.32297949369480      -3.628760533879627E-002
  0.545532668525637        6.99178619380503        4.16538152082322     
   4.15095781891820        7.15871241850279        7.84441197650626     
   2.41054546979571        5.27479788902278        2.08463087993416     
   6.22584649184121        5.38775312566404        5.92895890259029     
   6.17429834386497        5.24701285959257        1.95956910703031     
   2.30468700916559        5.31443834838430        6.05468513328553     
   2.33493273897224        1.25592134423324        1.94847276538984     
   6.24197320707916        1.47763151871515        5.95548078538359     
   6.20048522799188        1.26729392094435        2.05961151130145     
   2.28542267904932        1.39908139289010        6.03491076205716     
   2.14828605788455        4.95879977833357        4.00205817034932     
   5.90401662140058        5.02615292836644        7.86665953109790     
   6.34102766268627        5.69109352663492        3.84905586122019     
   2.62176820939731        5.31231865029173       0.172408243815507     
   4.30550381576420        5.02646460770875        2.11545379499769     
  0.560161658742554        5.76042563869390        6.28360440518198     
  0.473944455961111        5.22261970496449        1.89739142917625     
   4.15721032168881        4.97460081042479        6.04093843408552     
   6.14250673561983       0.898268282714181        4.01712800539974     
   2.16869884278394        1.03791441832463       8.058597749085270E-003
   2.29068049238282        1.59145391508223        3.98584901809587     
   6.18550324127787        1.71348373604370        7.87411393144839     
  0.431282991495171        1.34677322725567        1.88904832701991     
   4.31872658573501        1.72692520558224        5.89819308950204     
   4.34886805147666        1.24251409955013        1.76501266780109     
  0.359045241864511        1.01922398554472        6.02322635763375     
   6.13895746388381        7.21513138955613        1.52135286384524     
   2.53204987143202        7.37021217399048        5.91042241040900     
   6.21510138884576        3.23051556520160        2.39297707824445     
   2.01021542479821        3.28433152693607        6.32163721373572     
   2.30485892709190        3.20180552881237        1.81513751269692     
   6.57727897249321        3.38184528408271        5.61190803373632     
   5.91980386862163        7.35884538650207        6.00397232903463     
   2.44430048408903        7.18872062499325        2.16225322599371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.896469576448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263989259121694       0.877159033371721       1.572879776067432E-002
  0.163050240719382       0.769086348036663        1.92415912516621     
  0.808693403544388      -0.569708258419500      -0.831340153204947     
 -5.847525822915293E-002 -0.127122340783127      -0.566359269064827     
 -0.455025478028783       0.220549793407660       0.469872797630072     
 -0.571550761299406      -0.424806196405630       0.342438014026516     
  8.372215500547278E-002   1.54606196020201      -0.764751922936517     
  0.480095415612683       0.503606232914106       0.506860576091773     
 -0.842598939435125      -0.711496744910529       -1.48153591505351     
 -0.165210117002639       -1.46557086035574       0.164176086773418     
   1.00287789929428       9.687442971130297E-002 -0.896712345572510     
   1.15113841488429       -1.12173703464000       0.545525636426236     
   1.12160316473073       0.248230503057668       0.195366812823252     
  -1.10802500205913      -0.452064122486574      -0.852681262599073     
  0.110649595382797       0.204801808001840       -1.06776536916202     
  0.579768494456924      -0.253919809193855      -0.218891705849613     
  0.151127681685659       0.551454094230252        1.70742933673488     
   1.11677445419922       0.357327249964886       0.855563331800933     
 -0.217484160992770      -0.573269934759322        1.06341084838064     
 -0.317183517954251       0.229376682280381       -1.85732969278423     
 -0.137741585194639       0.622549824795983       0.624758430473378     
  -3.75290952912771      -0.990456048944060      -0.697099191942115     
 -0.862621383863131       0.313598872180316       5.344636054225434E-002
   2.26608614778786       0.380000946169081       -1.06464439228757     
  0.414095075048850       0.475847617244107       -1.33434648425565     
  0.482295290572001      -3.800387004884025E-002 -0.634388642365370     
  0.399260056746289      -0.446504985872946       0.374689928074209     
  0.391008736332135      -0.122166181721056       0.752268060343724     
 -0.869507172244649      -0.519245692945703       0.929779993844988     
  -1.20809882482363      -5.721986049403471E-002  0.559498335839946     
  -1.37193100825936       0.161745973060248       0.751679771727991     
   1.19559556702293       0.194609836579155      -0.469329979740157     
 -3.750548733643273E-002 -0.414537733420914       0.120995363255681     
  0.844607867934631       -1.39700405586263      -0.762384827668391     
 -0.180044488381055       0.281036099785512      -0.131348211260809     
 -4.553860748991347E-002   1.09083924190213      -0.337112308071679     
  0.191787753502509       0.708898092405695       4.738257109759181E-002
 -0.173196842701578       0.481584296021955       0.242751577189208     
 -0.326842966007539      -0.551886493159499        1.03729970218077     
  3.511609081306156E-003 -7.014889530155767E-002  0.676123616930932     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.2328179549869       -16.4783412558181       -19.8677852936453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.89119337865812        3.06345385991541        5.33110883588279     
**************************************************
     Configuration num.    457
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.290375723789263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71067652475855      -4.923237404349795E-003 -9.223557343669724E-002
  9.438015706550519E-013   7.88992626735150       1.142466026014047E-002
 -2.696452241243942E-012  8.609144553943712E-012   8.01134038283705     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37320901112255        7.10381197503213        4.01417187018265     
  0.175102905468229        7.32216141294929        7.85934638610127     
   4.09719724908524        3.38895537697458        4.15483652835924     
  0.363878884567162        3.36555987691769       0.197420461190080     
  0.494021407870528        3.19208202263833        3.84804832192013     
   4.25567370487802        3.28886845036981      -3.539088214073177E-002
  0.562298627189393        6.98650736634366        4.17171628727330     
   4.14504336599046        7.14583361165236        7.84075098006638     
   2.41428295059926        5.28583135396974        2.08319560142714     
   6.23502803288382        5.38228895828006        5.92728654391337     
   6.16771786725748        5.24217115366891        1.95571697208203     
   2.28948415645784        5.29771760332760        6.06601776615151     
   2.33763310781970        1.24831706983301        1.94267003221575     
   6.24923942846995        1.49240563679397        5.93515885182726     
   6.20770019764190        1.28415495309261        2.05996492883354     
   2.28482326025019        1.38656058701069        6.04537642457245     
   2.17765964787407        4.92435331221139        3.96197085604849     
   5.88178984091922        5.00162825008762        7.84799932840171     
   6.39249510750012        5.66676504374228        3.86475746777518     
   2.61422910471798        5.28010485050816       0.182198025512225     
   4.26235788252524        5.02735502159998        2.12676434637596     
  0.537685286289078        5.80412392594524        6.33643103228924     
  0.433062289793009        5.19604925800910        1.89266788014602     
   4.14828696287366        4.96604579047863        6.03380895310158     
   6.12572664723921       0.865052433294822        3.97883757165424     
   2.15714754352457       0.993711460774858      -1.534597416212989E-003
   2.33193275055994        1.58401224650013        3.98429311475867     
   6.21381987505866        1.71849972969178        7.86212947165640     
  0.448963982133133        1.33857452134116        1.93445982818487     
   4.31661473751929        1.68075372253677        5.90938958851241     
   4.33092944600794        1.24109477007481        1.77463172090299     
  0.397637160868935        1.01049466791439        6.06359651649518     
   6.13199867547406        7.19087803482145        1.51497953908599     
   2.53177647772824        7.35939026867295        5.87744129795503     
   6.17334175060485        3.24399706343902        2.42911815853426     
   2.04201096744077        3.30097767787175        6.33852930373742     
   2.33651411369545        3.20341483864063        1.79843079044660     
   6.62291957250695        3.33148310407051        5.57511923344550     
   5.91710570279299        7.32822004959336        6.00491719159109     
   2.40002607728834        7.17637618544569        2.17956000208978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.752329057676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.373056890651201       0.709036892695301      -4.350437478313893E-002
  4.337605647949198E-002   1.20579037788868        2.45549735609432     
  0.784755971802570      -0.771659232969291      -0.774606536508947     
  0.140714752780038      -5.091701353211474E-002 -0.522621546629384     
 -0.101021571697866      -9.427825831958982E-003  0.161757420019304     
 -0.685387563617688      -0.332245062145483       0.374020830225360     
  0.170168263656174        1.66727245349136      -0.708938117753230     
  0.461652212478619       0.470617807582019       0.428351135279497     
  -1.64199238427196       -1.04814221446499       -1.70271863871175     
 -0.357268604342038       -1.50510833473305       0.174345358181508     
  0.526033462017276      -5.013166147155662E-002 -0.648935037083402     
  0.967474785228337      -0.814176119661860       0.461361132922154     
   1.09739764220862       0.368417297496478       0.461470286940014     
 -0.724861061931261       -1.45734830127024      -0.691280028576856     
 -0.154234468408319      -0.122772519189584       -1.39558555873159     
  0.878852067528859      -7.973877180555650E-002 -0.439520803879577     
 -8.711693138421292E-002  0.698549714552356        2.37333237712721     
   1.19012956689206       0.372238743409550       0.993053253480638     
 -0.485677097272686      -0.650002168427802       0.785249588711148     
 -0.313255195106203       0.391061677543590       -2.06285882181405     
  0.971636941264214       0.763766065705691       0.614416577680071     
  -2.90870234043085       -1.77264158081756       -1.39765974299271     
 -0.304115164140648       0.341205026631507       4.081171921105054E-002
   2.21791021628991       0.377830976292781       -1.06045130903238     
  0.634210857192467       0.657296581999393      -0.656555723216964     
  0.583906165863243       1.512025977295311E-002 -0.398653386815942     
  0.152039070953407      -0.264143901220120       0.398824102697299     
  0.273200256149882      -0.168664591286466       0.732052750565424     
  -1.23141438786949      -0.360105924165930       0.818832912947714     
 -0.884138887849118       0.148446852031421       0.470849113181146     
 -0.842291063978342       4.282267991197307E-002  0.618551115534739     
  6.017963961057980E-002  0.378185456019090      -0.805158907671760     
 -0.116050753207930      -2.181006887054340E-002  0.183221907457910     
  0.867528690362621       -1.33655891248913      -0.663220096285849     
 -4.396145374719603E-002  5.135357918116534E-002 -0.195246990377037     
 -0.192030677148537       0.564250382106374      -0.381446472430813     
  1.136771740399718E-003  0.418286737026419      -6.046109838823307E-002
 -0.374739964925746        1.13063237303007       0.433041949824245     
 -0.277612798811508      -0.195148892297233       0.976938182095012     
  7.862112031820385E-002  0.244619756619837       0.657732163782108     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.2787942644203       -12.8235427401770       -17.8449786295882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.10964142151721        1.09000456947715        3.60512926837454     
**************************************************
     Configuration num.    458
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.380136743458915E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71305979828794      -1.030839116701751E-002 -9.725641593696289E-002
  9.404355967555091E-013   7.89272340882785       2.217397782694083E-002
 -2.696205813454270E-012  8.603412088641810E-012   8.00551687493448     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38626852422045        7.11723234465013        4.02789357116926     
  0.161201278971534        7.31466350986553        7.87201029817079     
   4.09917076120160        3.39462121364355        4.14969044402889     
  0.359756724045314        3.34702474903046       0.199959635808852     
  0.485832066698428        3.21605580655143        3.86128480742299     
   4.25550342475373        3.25581012361475      -3.204301420801927E-002
  0.579313188764332        6.98751048850868        4.17575227982820     
   4.14027845442150        7.13625344222130        7.83929162708618     
   2.41445690425556        5.29455324891621        2.07741996225828     
   6.24256802076422        5.37304812406285        5.92592202234527     
   6.16373750374173        5.23815824711969        1.95305740842252     
   2.27685841653875        5.27812450663034        6.07917812458605     
   2.34311392343290        1.24305029811866        1.93838115061145     
   6.25599725554109        1.50361936991848        5.91524363725524     
   6.21413577083948        1.30101435649589        2.05936016310341     
   2.28682160910923        1.37458606638607        6.05349535859932     
   2.20710948506849        4.89822424989185        3.95695918891352     
   5.87630089776421        4.98717490786335        7.84841965607970     
   6.43769316172856        5.63397201224114        3.89223165813861     
   2.59994283757649        5.25573609996220       0.164618254783321     
   4.23343382908160        5.03650781312944        2.14906635728633     
  0.473802218803042        5.82547061137535        6.36823460255467     
  0.387929406565004        5.17689552877922        1.88423154273963     
   4.17374462910220        4.96520482674928        6.01154602591882     
   6.11985845784290       0.844459405679617        3.92516543566805     
   2.15587160377444       0.952273173827465      -1.841295123324115E-002
   2.37331750690904        1.57613040741058        3.98788042201522     
   6.24951763327701        1.72549415269276        7.86209837365226     
  0.450751344710296        1.32613728789727        1.98714544719399     
   4.30178105852985        1.63237126875527        5.92503801010802     
   4.29729983092617        1.24604289304664        1.79204650508981     
  0.435064856797324        1.00399246958753        6.09030653934401     
   6.12483516969538        7.16859962543520        1.51452561658154     
   2.54090336358451        7.32965485105495        5.83248516807656     
   6.13046546508471        3.26042331908927        2.45823207749617     
   2.07156618289910        3.32458918122681        6.34907775549736     
   2.37235967724210        3.21312237457106        1.78258730332807     
   6.66273537543580        3.30166066410400        5.54672985324296     
   5.91101534484030        7.29749417636421        6.01990283350567     
   2.36136169325464        7.17359720322077        2.20387961602582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.864676912090     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.480335584487989       0.510950066526744      -8.053374534239642E-002
 -1.557020907654317E-002   1.51222850355178        2.80302748480052     
  0.767314159427431      -0.920675440447442      -0.709810708265018     
  0.292550867859838       7.470556341032791E-002 -0.509631559081196     
  0.202483903957777      -0.151368835318690      -0.150125415082845     
 -0.634204784447431      -0.158824517240604       0.341307938313744     
  0.192866302237277        1.69793954648304      -0.630680761866731     
  0.485352452590358       0.407260625914986       0.328427156512054     
  -2.17330076382380       -1.41254042640249       -1.66122697097432     
 -0.674593514327238       -1.55927992900181       0.240426422774612     
  0.156831770464853      -0.195539070599042      -0.320055215850981     
  0.748985272326311      -0.219981165703613       0.490605352883993     
  0.710598657539601       0.550357931312475       0.639851906318151     
 -0.620437622594047       -2.36630806408989      -0.446256778208221     
 -0.556842340249260      -0.317627627324013       -1.71119441744998     
   1.23431495785119       1.645980712447130E-002 -0.732527059414224     
 -0.328390514156204       0.890241899069444        2.20328213189842     
   1.10822263939840       0.323380303964569        1.08042353444230     
 -0.666538945024596      -0.601410021104872       0.361022355825607     
 -0.336177765604273       0.560823810397008       -1.72156464631930     
   1.60487307160470       0.858666102922669       0.526462682274283     
  -1.24892796957141       -2.44833483344582       -1.98364301254142     
  0.371754496469416       0.315172320538664       5.660957275153377E-002
   1.55005185729510       0.385876957081723      -0.970799591575738     
  0.761898656454295       0.706450320167091       0.285736519024021     
  0.638558165061241       9.898517625095807E-002  8.404542398405516E-002
 -5.661397841799532E-002 -0.154789752659850       0.279428908391540     
  0.105897517036387      -0.171411971872054       0.563513030805962     
  -1.15679086673765      -0.199205390726676       0.571650148919818     
 -0.298998133983853       0.308170482324914       0.397171979480882     
 -3.926521644662872E-002 -8.125496485922047E-002  0.462622572475104     
  -1.01590439382668       0.470770280689376       -1.05514902552288     
 -0.220632720668450       0.308701762573283       0.225544464464999     
  0.691425670420514       -1.06709257980552      -0.421070605260020     
  0.116307282208679      -0.123409201450891      -0.390588118482345     
 -0.311290524585377      -0.158708839719331      -0.389662912457528     
 -0.246155039814671       5.391272367829721E-002 -0.119293756598921     
 -0.574739665172045        1.57431129968858       0.659772528924037     
 -0.207060460291155       0.217337075930077       0.820788752510455     
  0.122181209728039       0.466637895902366       0.584793061322965     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.7519313469223       -10.1715838126881       -19.9769907231865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.54324434864796      -0.389125822271399        2.94842714510283     
**************************************************
     Configuration num.    459
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.380136743458915E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71573053961659      -1.571919941678316E-002 -0.101880415201786     
  9.368452375238146E-013   7.89712860205086       3.297222848627883E-002
 -2.695294391354926E-012  8.599821370684545E-012   7.99772547152805     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39642147274659        7.13479205411874        4.03965598623210     
  0.148296196144758        7.31243628625627        7.88904065200589     
   4.10414862127191        3.39886996272220        4.14231760195440     
  0.357522061196516        3.32753514948687       0.201887082784921     
  0.478316825119080        3.23912471073986        3.87409141469625     
   4.25464578107611        3.22229370010438      -2.900300501845904E-002
  0.597251901815566        6.99417894721659        4.17743942172962     
   4.13649419446432        7.12973164331311        7.83561905944937     
   2.40827278079663        5.30237769647693        2.06701196759491     
   6.24802376986096        5.36107851500165        5.92445163137747     
   6.16145435519168        5.23500111899595        1.95123345819763     
   2.26617399070326        5.25948724455417        6.09247873134155     
   2.34969187587353        1.24017089302765        1.93489378821070     
   6.26191233066731        1.51042311288431        5.89340628770179     
   6.21771150694262        1.31760139017449        2.05560064779640     
   2.29157200362053        1.36274014685475        6.05661013110861     
   2.23022272854830        4.88417641729231        3.98334841149217     
   5.89202593378302        4.98164783936070        7.86590155365998     
   6.47054954327672        5.59314670487809        3.92198124055536     
   2.58007191037590        5.24292564699209       0.122093618525622     
   4.22735281192624        5.05742576942141        2.18060396247236     
  0.391341796686732        5.81957765193827        6.37631051190299     
  0.350172194638553        5.16194723696869        1.87342872884140     
   4.22246595836950        4.97180503871656        5.97220177026360     
   6.12581576761224       0.836192183603328        3.87116384886687     
   2.16019404891847       0.917251827719880        7.96121426035160     
   2.41051310188284        1.56956548928088        3.99447311392961     
   6.28712439469957        1.73523893005743        7.86994356792947     
  0.440668324424527        1.31066870488369        2.04626626605960     
   4.28015801864783        1.58666378903629        5.94924770144319     
   4.25907791252493        1.24739689373399        1.81371407100583     
  0.458921309320542        1.00341909861224        6.10065121596793     
   6.11414115241036        7.15074568656504        1.52044964323821     
   2.55796291642258        7.29066858681225        5.77762534492058     
   6.08983370902481        3.27482540895509        2.47885298529722     
   2.10070208177722        3.34205510046026        6.35152515011599     
   2.40535398931368        3.22380102380050        1.76589690175881     
   6.69194464399102        3.29542410038302        5.52612595630862     
   5.90122296662306        7.26969127056237        6.04431117151155     
   2.32742686609243        7.18311309690385        2.23839448361890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.043048870491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.554760082329526       0.315133941659471      -0.136882097317120     
  2.677683553280065E-002   1.53265227053292        2.75429614631887     
  0.715305201472020       -1.01586473740104      -0.654866952789798     
  0.433452514824232       0.215387651683420      -0.510752095775877     
  0.437601449035577      -0.242824826929747      -0.420876211179070     
 -0.479590002987154       8.742112975762299E-002  0.288887835054079     
  0.119099121466740        1.64600003874598      -0.579852366430411     
  0.500380776341647       0.347366117648011       0.256519430634857     
  -2.13301953803854       -1.72874212297871       -1.38703105780179     
  -1.18666509160297       -1.65129503086075       0.252568554218068     
 -0.123944670445878      -0.262663141385910      -8.795786832418731E-002
  0.819836466202854       0.389949414047398       0.255780923424886     
  5.896012567302735E-002  0.613724166678589       0.907689736040650     
 -0.654112458509514       -2.80188912780884      -0.138063706097537     
 -0.873095197609147      -0.409828686494947       -2.17207693805219     
   1.42555280609230       3.197682932315403E-002  -1.10530031437930     
 -0.532668296215707        1.08642138424624        1.45228922057522     
  0.860664330194259       0.150853587895158       0.923671438896719     
 -0.711226691713357      -0.417344835176022       0.112010221648451     
 -0.273862868721478       0.742544401746001      -0.885261204212413     
   1.49451268587683       0.972179175792402       0.329756261992917     
  0.561734792716255       -2.49701740070500       -2.02498290794999     
  0.956669455317795       0.329739103641570       8.788316377610661E-002
  0.624165367683581       0.325553538107103      -0.709030469603102     
  0.750746125230244       0.650503712186234        1.30941819606556     
  0.625163845367990       9.870275736192671E-002  0.603040472498093     
 -0.216593114017078      -6.939876090067662E-002  0.112052721595819     
 -0.123698326316196      -0.276386338806914       0.359676887540375     
 -0.856938349702451       6.187131564220404E-003  0.230845647282191     
  0.324017215266750       0.425334758665257       0.308682342966264     
  0.826207541490728      -0.144273345361155       0.244256380189383     
  -1.65914170973067       0.463364812832632       -1.18307732985229     
 -0.241902717530838       0.603557517214365       0.219833216634207     
  0.358418873329685      -0.695818705235885      -3.147921626710452E-002
  0.315510125467704      -0.365075247375399      -0.457555990028279     
 -0.428138640555617      -0.885079782896244      -0.351849826148202     
 -0.441971265172235      -0.125112243198371      -0.105969525146939     
 -0.768180426794906        1.62301684387759       0.900558827582857     
 -0.130650547266340       0.567185000524472       0.632715545021097     
  0.154435646578693       0.366518660308779       0.403648368965234     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7582307054480       -11.2867224706854       -22.3273049442466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5849312876881       -1.79201132356558        4.13394436965970     
**************************************************
     Configuration num.    460
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.380136743458915E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85221540255393       0.275984300098790      -2.511638321787718E-002
  1.403295897385637E-014   7.90423578994845       0.110593761073087     
 -2.327576083479360E-012  8.197443867947256E-012   7.78662258632226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.24585577620218        7.17997115729349        4.34383498767139     
   7.82424913731637        6.88902859484209       0.293792469347726     
   4.42220443136935        2.88026082016066        3.99328350027310     
  0.296975920701941        2.76801706731277       0.258102586444076     
  0.533497771924528        2.97626513685049        4.14743486653049     
   4.25950204202890        2.62639289335474       0.117976993468327     
  0.242980846825845        6.78785478526828        4.09665181563727     
   3.96793375797486        6.72651712225849       0.208205599068557     
   2.24398023637114        4.77679636201781        2.17622145120730     
   6.17661842611517        4.88532916185637        6.06129277085701     
   6.02142434840144        4.92250058476999        2.18162838540017     
   2.22170846405145        4.72948080107185        6.09018412795570     
   2.23402947474964       0.750528716749316        2.12477088319413     
   6.17706482469403       0.885732068711643        5.96113214646346     
   6.27639161140932       0.969909860091443        2.11641854603982     
   2.13337701561345       0.783481302607981        6.06694407572995     
   2.28000959438137        4.68638459193790        4.19248106417498     
   6.02878298802488        4.44018211663646       0.120958657073668     
   6.35384819126618        5.05014057218374        4.15285421317788     
   2.14864803160229        4.84348938373535       0.246120489803894     
   4.18757637593254        4.42027162565431        2.12692136176434     
  0.195851975571801        4.98177737199249        6.12654408269870     
  0.211391473663540        4.80951275808012        2.15875881706617     
   4.17786197008734        4.49403038305115        6.15416740153174     
   6.09961868371342       0.714093999070017        4.06447756674616     
   2.05372581009297       0.246939902628627       0.278057233017061     
   2.23314369594692        1.07130500405068        4.14993956583634     
   6.44226885706703        1.15405417999216       0.120433507420772     
  0.304025528945231       0.441004144090229        2.25470685312085     
   4.19272762612288       0.894544683971931        6.16140371547187     
   4.18355053869351        1.10151468260670        2.10726771604497     
  0.222447346709551       0.353555441101860        6.01716875438890     
   5.87443983946723        6.91080369077444        2.06065007441271     
   2.47062771466581        6.73327363719665        5.92068638981885     
   6.46005496160877        2.99959746606922        2.22715065723108     
   2.12024975082864        2.71940514162190        6.35176128700077     
   2.16072557963936        2.69320689020022        1.82925357012776     
   6.53362495889887        2.96466951908152        5.69481721196991     
   6.02654434205636        6.91612119407712        6.46474011727090     
   2.37871059848963        6.56013685575470        2.81592363613316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.026012633072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.496627912267145       -1.39069127775060      -0.812119274769988     
  0.817038824953355      -6.752672361587826E-002  3.371689275883228E-002
 -0.278036180652070      -5.689922419608200E-002  0.530865907252484     
 -0.492130976462258       7.733610400547482E-002  1.279741112523513E-002
 -0.825046964156654      -0.498259392366601      -0.605352378992346     
 -0.212490047227221       0.828205762523851       0.367202898927462     
  0.456514446825312       -1.32076033571171       0.825565821897694     
  0.763699623551571      -0.375017470152114       0.134951365939299     
 -0.114745324310632       -1.50956383898985       0.446262322723543     
 -0.810705067371336      -2.741852099926346E-002 -8.789236889096677E-002
   2.18269289508225      -0.343870185732471      -0.192993979414247     
  1.054633292887977E-002  0.668978331471228       0.710026960968164     
 -9.632248049658081E-002 -0.450183654596336        1.22750206096285     
  0.925124360036361        1.96182595494026        1.49597536349560     
  -2.26614884761492       0.101822013224355      -0.554997488255730     
  0.198360436524944      -0.890549495351353       0.562904889096910     
  1.334270658852572E-002  -1.37916658216610      -0.603156583528600     
  0.314398834741733       0.865673932483716        1.48329071823922     
  -1.02476455763844       0.744551592020980       -1.19857014628702     
  4.207984804983207E-002  0.663381136026354       0.162683977188384     
 -0.874151602446465       0.724614430896417       3.076398541205796E-002
   1.23480187926603      -0.167300815224992       0.106453411492324     
  0.427836889338445       0.463909414785041      -8.690255700487765E-002
  0.451602032969631       0.250946738081958      -0.577217710858039     
  0.146123987752345       0.491459139200562      -0.558085278870745     
  0.160592297447831       0.607805056466283      -0.721628635538537     
  0.317028870442015       0.323774139406511      -0.699946459922672     
 -0.526122246209943       0.311602172210244       0.709708317117457     
  0.577425129148894       0.625426739356957      -0.338612870442527     
 -0.489095908660317       0.356365761449651      -0.128077745409725     
  0.643860391236278      -0.303498347203065      -9.116584155659260E-002
   1.01823586937821       0.429230084819609      -0.480779279548176     
 -5.143673225197676E-002 -0.194814775029681      -0.407215055546331     
 -6.819371421020225E-002 -0.494136692038545       0.235968543980445     
  5.203682505234473E-002  -1.35040672247126       0.715021392800882     
 -0.487549814265852       0.262615894202876      -0.163249422147506     
 -0.447188037603249       0.221758360876623       0.144263357395772     
 -0.478845580296621      -0.895301835751813       0.106622788116707     
  -1.13440356775740       -1.81085244596259      -0.277328610095961     
  0.417483518247104        2.56167836421547       -1.45757350390507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.83778313752993       -15.6327452497225        6.25606570813900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5207762641751       -12.3675289223053       0.728485507413547     
**************************************************
     Configuration num.    461
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.380136743458915E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84337159192537       0.266379341064253      -2.730857199254544E-002
  2.115719931470429E-014   7.90725488860267       9.999158119748537E-002
 -2.324352917190499E-012  8.200551874984927E-012   7.79145214805533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.23616369021503        7.17290826988047        4.35115210492758     
   7.82110052882885        6.87669146769671       0.269070560316798     
   4.41487364403647        2.86001648675330        4.01980447527816     
  0.292070402370480        2.76142146610293       0.246564962523946     
  0.511617710564777        2.96544809595391        4.14373273253933     
   4.26122695938604        2.62500110221339       0.125574681132676     
  0.278707023222460        6.77336598265383        4.09222536064546     
   3.95055251429533        6.71184275225702       0.203454925406042     
   2.23181556533601        4.76474321566876        2.17702262368763     
   6.17347624300455        4.88602666926112        6.06434307233969     
   6.03107571770612        4.93140798476206        2.16936793827999     
   2.22617949332843        4.73685410572403        6.10609594168185     
   2.23353510557750       0.744613369906485        2.11640963781534     
   6.16024457317204       0.872132535613782        5.97309414592840     
   6.26254920422262       0.965049874195571        2.10976313089760     
   2.13897468948114       0.782955244576371        6.06978781219718     
   2.27078482230006        4.72254783921226        4.17223960601344     
   6.02084368086289        4.42876146918758       9.267811540548761E-002
   6.33171630949385        5.04830034333693        4.13181829984480     
   2.14603201504384        4.88333174923120       0.223756030324642     
   4.21395952558324        4.41639984320594        2.13340108844757     
  0.262631316033429        5.00660537112856        6.08294228503986     
  0.195654853941697        4.80517757612134        2.13786732675655     
   4.19634696059192        4.48870459088121        6.12325237185903     
   6.08067428342669       0.729824393316647        4.04172184959610     
   2.02908334829551       0.242141351002214       0.291286875088190     
   2.26788136443898        1.06355128371588        4.14063255745673     
   6.42528685773063        1.17330735379779       0.192536238202235     
  0.294765908897771       0.421359056462138        2.24788482640521     
   4.19398884179625       0.952762575802071        6.15958822606171     
   4.20385465411289        1.11023387980510        2.11221383182513     
  0.263247290898077       0.326883055690289        6.02059090620269     
   5.89281908771776        6.93615590866746        2.03182050549743     
   2.48926328201962        6.72117690071133        5.91885877001814     
   6.41774668475795        2.91277420121525        2.25168469129568     
   2.10235651097344        2.72828186005000        6.38928563108417     
   2.19501943278257        2.69294728036843        1.80135947562856     
   6.52751549484448        2.93280125481528        5.70581354069181     
   5.99621698827624        6.87687401329586        6.46014381678218     
   2.36835236660128        6.54925689903913        2.77037182238863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.347086177269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473899121708202       -1.39650271706760       -1.03577526321165     
  0.863628656368410      -1.757249495318393E-002  0.123333803547812     
 -0.304169760793825       6.373415368346470E-002  0.344844816040752     
 -0.434373275539932       5.850452045877453E-002  0.133514816697516     
 -0.582690612128668      -0.417523310154959      -0.503645224894012     
 -0.301707230154868       0.951887570648273       0.459555814786460     
  0.317611333483167       -1.16988352804890       0.769594888570304     
  0.686243429487487      -0.276822754392634       0.253090941946177     
  0.159496797079402       -1.54424877474928       3.930510151501492E-002
 -0.288957426330834      -0.247381602531489      -0.619982568807412     
   1.89545899084919      -0.628936483819216      -0.222666486838012     
  0.346209854197206       0.431090969831918      -0.187117794215959     
  9.801374239795659E-002 -0.143236424727881        1.34497495187308     
   1.47919219126974        1.55216710382034        1.33896174411013     
  -2.07233397401672      -0.166974131682779       1.122255009226560E-002
  0.475940338037800      -0.734731157695193       0.585854942318763     
 -8.617541098596321E-002  -1.65922574254357      -4.800257313814147E-002
  0.485293377570181       0.863189291967649        1.94823221718064     
 -0.894867919197111       0.642375403498168      -0.887819562900790     
  7.587683884918096E-002  0.433965247446069       0.645911425611515     
  -1.30239710587804       0.748678567567703      -1.279198250128648E-002
 -0.101223538983030      -0.302460917542715       0.178987632012966     
  0.611667633533286       0.264674787981893      -0.121678363440917     
  0.343060058703084       0.199935042432821      -0.435919369889689     
  0.216882180137113       0.229573880668037       0.401758145009055     
  0.269129056588537       0.530826699955684       -1.03880908792574     
  0.184262796118804       0.354531546055834      -0.580545097226278     
 -0.384319239661008       7.561748634526637E-002 -0.858816307722999     
  0.594162745843777       0.516004195810829      -0.213281767699117     
 -0.422994647876034       7.233233641975477E-002 -0.193489695483071     
  0.374484853099218      -0.387742524342209      -0.157181217550303     
 -5.923633284617446E-002  0.618135182370823      -0.390394164045344     
 -0.192266297084208      -0.943970418138768      -0.402135024411052     
  1.096373937639655E-002 -0.171312768974993       0.250580154406668     
  0.258376282010624       0.141273069014603       0.614463915480124     
 -0.415788715551152       0.169390366151086      -0.338219923231215     
 -0.607768404211459       7.983453309207791E-002  0.262706988707605     
 -0.399500779219191      -0.698427337435049       0.134309746208852     
 -0.972015737257121      -0.996583779818235      -0.297389864226119     
  0.532949800469354        2.90631061166776       -1.28387474712139     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.02378342202128       -16.1643892357732        12.5321443711225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5066696132753       -9.97411040831753       -1.32902098781931     
**************************************************
     Configuration num.    462
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.380136743458915E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97328537889513      -0.243724486324416      -0.124249409451817     
  8.512945408656308E-013   7.87630699514621       2.180778733705340E-002
 -2.958086534977377E-012  8.921857950220523E-012   7.83645826223777     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06506844098729        6.31305411318923        4.72805180583892     
  0.339788780404537        6.53999764570018       0.816703053990200     
   4.10233356553598        2.25498725749780        4.38200636048006     
   7.88677554640240        2.36496889438526       0.562573713335374     
  0.118018071807917        2.25114909825889        4.46248965551670     
   4.22342135956109        2.39200987590236       0.476306368844495     
  0.284279934961791        6.32876679435848        4.75640364672251     
   4.48698580973344        6.05585535126322       0.955006827160003     
   2.02730546209804        4.42119243148502        2.71041011458394     
   6.06108810142456        4.29533020189465        6.54592466931755     
   6.18751145593588        4.21687506535659        2.67274090097475     
   2.14316506331364        4.37522979455160        6.60818404664463     
   2.14874467963520       0.518201008162243        2.52445405454593     
   6.14168260999925       0.338003717846158        6.43786950160550     
   6.00903847312811       0.336075764686240        2.52617934830139     
   2.09331473648099       0.491399603613655        6.54922693368261     
   1.99076951610948        4.02262282805620        4.71660911838962     
   5.93164045001372        4.02710596682103       0.682831315298128     
   6.46187819408526        4.31143121998076        4.64293840874569     
   2.16916793752787        4.36740089237060       0.779204939022665     
   4.09735885980380        4.18690599594791        2.97039842295364     
  0.160585384789175        4.43098286313447        6.79466659875103     
  0.202508988938087        4.51791469960668        2.43781332292485     
   4.20052510842269        4.27007935112268        6.64749494686962     
   6.10081264519567      -0.149707607832324        4.39254875816447     
   2.29567079626184       7.212928703719031E-002  0.584986870620745     
   1.86801090263352       0.533634297247744        4.49906651217334     
   5.89176803103672       0.733282704521930       0.558420735273673     
  4.531888855817599E-002  0.572316983326160        2.55357993470719     
   4.01812635759205       0.563591634812102        6.30433776216223     
   4.09322696873602       0.472476421220677        2.77136318069176     
  0.165301361513529       0.592224301932259        6.89472835820941     
   6.39086015123218        6.20078865515976        2.22264832712693     
   2.08523004265715        6.36819805584807        6.34263836654811     
   6.20846114350167        2.18386090593156        2.90314490045445     
   2.12709091579948        2.41476687082223        6.79845037582022     
   2.10197568700423        2.40529848421468        2.15474108808320     
   6.20044564832998        2.23412650719909        6.14584154352249     
   5.90298122313067        6.27531706169318        6.82265151599561     
   2.13068564749640        6.28465080226830        2.96598888913979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.421301079896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.542873347089587E-003 -0.101300517748495      -2.645809268624268E-003
 -0.451283318009983      -0.662872796665718      -0.392724966646560     
 -6.895624916121264E-002  0.385168331454606        1.06028211326239     
  0.841207597629082      -0.267295041151858      -6.501403041756701E-002
  0.172746220709944       0.592120675508810       0.924656002538370     
  -1.61261680155440      -0.381827999439117       0.333170909541340     
 -0.768817240968972       0.210645985898508      -0.653006978589302     
  -2.00946403497706       0.352728793036879       -1.00082540658863     
   2.57322544107855       -2.21719294993940      -0.393246122426142     
   2.53015789069244      -0.222341110607073      -0.962207353700504     
 -5.363433968082789E-002  0.258567970794108       0.454800676774873     
 -0.450524202243973      -0.388801834231300        1.22872018180012     
 -0.780862593063473      -0.859011923445659       0.436185762281814     
 -0.936013692977234      -0.378958400444015       0.466377902083325     
   1.84578356338284       -1.45712373532222      -0.490597455545743     
  0.439996446466062      -0.145243774919508      -0.296638408377220     
 -0.158451095368102       0.234269217232688       -1.38506918638860     
  0.345360943080771      -0.109816058368803       0.495251190248966     
 -0.545328374132504       0.646681641357348      -0.940349893392408     
  0.760637126403805        1.49271280987325      -0.568398592546279     
  0.729494752338111       0.990177114795209      -0.492389666989208     
 -0.144341679642528       0.570785871623821       0.229524258604916     
  -2.15316148550259      -0.326572852026178       0.382106748801092     
  -2.14349773982386       0.130539684665637      -0.767314486400737     
  0.590030117614484       8.165201272845281E-002   1.68195156291738     
  0.610796739858996       0.217561523665253       0.826238817446216     
  0.345014667408758       0.571646677749688       0.770712202627008     
  0.344681047594735      -0.635734999967774       0.101078692408674     
  0.838287970516244       4.650327518029292E-002 -0.525346126002105     
   1.30217949843454      -0.223720142665854      -0.436857084559886     
 -0.579299850856813      -0.668135188840279      -0.482831123640987     
  -1.22303200807796      -0.512190013188429      -0.598994001091301     
 -0.562696786853534       8.274166360650795E-002  0.802103032585005     
  0.335182560311234      -0.378230712908624       9.216398090985822E-002
 -0.545174962397131        1.63666169099064      -0.198947131706109     
 -6.931927542569573E-002 -4.474078687047470E-002 -2.356119265628189E-002
 -0.112263474848210      -0.251079027131531       0.812927408327818     
 -9.567057531343302E-002  0.742774914659205      -0.115803596124882     
  0.595139986325910      -0.266327903030765      -0.299121399917861     
  0.270973272168147        1.26588768411258      -1.228117715703844E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.2942636093062       -20.3276647232013       -26.5116188247376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.1987547640074       -5.68869128163398        20.2228107711898     
**************************************************
     Configuration num.    463
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.401239980358849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95847784935757      -0.252376630238827      -0.121500310912182     
  8.331763869654673E-013   7.87083206022920       4.280048008375446E-002
 -2.962214881118128E-012  8.922654340658274E-012   7.83363151107678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06951753684429        6.30745149199740        4.74646674653960     
  0.337765364879067        6.53679852385415       0.849200232974535     
   4.09978909876731        2.25943851573320        4.39378607450265     
   7.87576507457799        2.34151457943227       0.563054773260759     
  0.122421847035606        2.23863448143835        4.46079852586421     
   4.20698786413272        2.36571429952382       0.478548978390177     
  0.285552048182645        6.32709949548039        4.76510689811546     
   4.50402098920207        6.04888311557649       0.954942683035405     
   2.02281373435045        4.40289136409041        2.72413404461379     
   6.05198368512432        4.27187823634152        6.57930643201668     
   6.16022356104235        4.21463413860973        2.69278123103272     
   2.12851800896815        4.35141864462866        6.63653601152690     
   2.16204585645492       0.521611257536634        2.54583611686480     
   6.12950019989286       0.352803829697791        6.43226571983263     
   6.00537460627549       0.333109239996605        2.52935172485050     
   2.06505471000581       0.497066639635861        6.54844444178287     
   2.01840852276849        4.03935590688911        4.70453044811139     
   5.92642489229309        4.00888443497001       0.643136230866005     
   6.46458550992657        4.30846152444845        4.63972141072964     
   2.11833332285653        4.38242010171060       0.769038998576926     
   4.07063209869185        4.12459005573137        3.02077112682855     
  0.146550146745536        4.43780354363295        6.84401279701673     
  0.197476229158340        4.48986332319596        2.44208431314353     
   4.18393509985651        4.25108981689617        6.62753737280181     
   6.06356466271028      -0.155363180973432        4.38268262802009     
   2.31668190182404       8.666577269672610E-002  0.596988629816466     
   1.89970149281006       0.558322832573371        4.49688440425380     
   5.91093207518470       0.734942127437747       0.538230479661945     
  3.185151740881519E-002  0.525109326229019        2.53711041145391     
   4.04811372649105       0.526443133722613        6.31674060122230     
   4.09546109507824       0.502621837876095        2.72063911781390     
  0.121346950407217       0.518595568082757        6.90673592650658     
   6.43649733934662        6.21138321013012        2.23638002181133     
   2.10361111341463        6.37614861168317        6.32296537924628     
   6.20522151942664        2.19176898660018        2.94468183917922     
   2.09535999852640        2.45312223108745        6.81620474249891     
   2.14174234727165        2.37338632681514        2.13583824952545     
   6.18156063945889        2.18708371428609        6.16868269470758     
   5.90809796625122        6.29029617459183        6.80714369379346     
   2.09324115173361        6.26821466432153        2.97182919427265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.187923863643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.128843991691276      -0.224509818957257       7.428992306064162E-002
 -0.181509013148126      -0.731854335488976      -0.514529634271730     
 -4.292940217124497E-002  2.390111626047815E-002   1.23865885672788     
  0.890065251841496      -0.249885719611112       0.109662340472316     
  0.208069673683012       0.717344688081993       0.853916592667879     
  -1.55552251280228      -0.454881412228841       0.371521929492351     
 -0.794919514082530       0.166328413323294      -0.597096527763013     
  -1.87079341895516       0.475793657551152      -0.939917332452070     
   2.45643027829296       -2.08730143056493      -0.507812877015478     
   2.51653151609999       0.258495989896599       -2.00156002064837     
  0.221836089037772       0.140469702798014       7.308418705241362E-002
 -0.346100448842597       0.499866851150607       0.529902189810275     
 -0.881845674652436       -1.28922067910364      -7.105476198411015E-002
  -1.23791489352043       -1.55178928799895       0.546185938571938     
   1.76222133881396       -1.27208608132538      -0.753243454088604     
  0.983845230651057      -0.114992386637720      -0.104228384573324     
 -0.407980110036009       0.103352061063676      -0.890154415738591     
  0.238273152430466      -0.143234775683088        1.70571803325954     
 -0.574256163043897       0.527190587943435      -0.525060873448576     
  0.935528327670446        1.37541819336390      -4.626700810577238E-003
  0.879269665048573        1.50781123560981      -0.956255019192536     
 -0.126194683632302       0.539835134057317      -4.618919941077832E-002
  -2.19857605022537      -0.430562062122366       0.419346975094189     
  -2.06394147786743       0.131639785972080      -0.721523908279347     
  0.736429709516964       0.137280915440012        1.73324723729745     
  0.406469676080178       0.155796456170360       0.621623858915634     
  0.206025322449142       0.535303127786729       0.869104722696032     
  0.235995784395319      -0.530372110098682       0.489113917631888     
   1.22188638136089       0.480991407027345      -0.269511767916262     
  0.575157546461848       2.110512097684315E-003 -0.427636560394333     
 -0.591938386129995      -0.681091241768761      -0.333319434204342     
 -0.410412350888336      -0.174130296082975      -0.734500753282147     
  -1.19732703548252      -0.287415056491735       0.824661049273842     
  0.225800865744458      -0.467094338366443       0.242845874109254     
 -0.558921006857499        1.28911375574390      -0.404181674721429     
 -0.157411535445266       -1.16425807708915      -0.119237836231937     
 -0.341247271354746       0.340793156390816       0.705616965495752     
  0.104996668877327        2.00576811525128      -0.441291129789052     
  0.408822655295321      -0.911730053329944      -0.128840211942983     
  0.455639628012964        1.35624665412512       7.894655576867607E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1984269299796       -7.63550419233589       -20.2217339044428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.6533995100657       -10.8128933008847        18.5410109433558     
**************************************************
     Configuration num.    464
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.401239980358849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94106207729196      -0.259801469826928      -0.118800466344943     
  8.228513626788649E-013   7.86392532099984       6.122713906184959E-002
 -2.961862223609111E-012  8.910898493068821E-012   7.82927911431956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07215831059977        6.30061416793060        4.76149813949690     
  0.335057163528818        6.52946851174877       0.879821579624377     
   4.09374898046135        2.26230502272230        4.40819619167423     
   7.86260405606397        2.31726558202325       0.563493531129684     
  0.125473115474664        2.22735739653252        4.46084201941370     
   4.18508107939619        2.33901631780263       0.479367245480582     
  0.284526609632056        6.32490102749840        4.77003941548764     
   4.51456266101709        6.04196263170119       0.950388460424806     
   2.02317510717168        4.37990183958402        2.73617441668678     
   6.04824971066957        4.24891409456438        6.60559417602548     
   6.13094876213828        4.21303908091807        2.71010855430950     
   2.11283456619622        4.33015027525385        6.66417428403273     
   2.17282626145635       0.522478824624176        2.56706739443280     
   6.11222413037967       0.362193380705574        6.42672516018310     
   6.00420569795705       0.328836359557859        2.53041111052895     
   2.03943641536401       0.503311295940713        6.54548254947031     
   2.03527409016122        4.05548148918967        4.67866020821517     
   5.91905999238738        3.98787004339344       0.624737683432149     
   6.45398383139826        4.31242640352767        4.62733749698232     
   2.07987884437492        4.41818021217970       0.754597302680173     
   4.05722666070338        4.08750127872654        3.05258502237703     
  0.132675598788646        4.45337179466702        6.88991040121996     
  0.158176647174736        4.45162522978231        2.45068817149307     
   4.13416182010294        4.23435634126376        6.59805093603404     
   6.03910097874973      -0.155158918525425        4.40377030714583     
   2.34489797263987       0.103032946421964       0.621159593851863     
   1.93348221920778       0.592389731732271        4.50312183502829     
   5.93272301249593       0.729929267402687       0.529328603658322     
  3.605221777678592E-002  0.488423556913107        2.51906294872095     
   4.07945227089103       0.489272000374076        6.32165568254962     
   4.09370120381488       0.524687562126118        2.66364355494317     
  7.365599416244953E-002  0.442273234831349        6.90564574652821     
   6.46243402777114        6.22112109806718        2.25522746812038     
   2.12297389826016        6.37509416557098        6.30350708825655     
   6.18962205823256        2.21595609753575        2.98190562081072     
   2.06302456243728        2.47110104744160        6.83165160361823     
   2.17576787274971        2.34449197474327        2.12450240974213     
   6.16051155491691        2.16827262280914        6.18442259754027     
   5.91791784745342        6.28998367737859        6.78776587198575     
   2.06699848145389        6.27228332197682        2.97618123134674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.093941045445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188438424072868      -0.346518106777110       9.543434670894269E-002
  0.110756283673246      -0.785987611991432      -0.615844824594747     
  1.643551211921731E-002 -0.269553394946954        1.32713804799558     
  0.898922795139208      -0.239526703977113       0.281069088711697     
  0.172396212427755       0.810075509357439       0.758236375477567     
  -1.36732454948891      -0.547709008404730       0.388845446284396     
 -0.789296938594689       0.147514035109560      -0.553152386954382     
  -1.77985156443878       0.625200583937562      -0.908338796258973     
   1.79284178979368       -1.54141897217700      -0.774450981073676     
   1.87095766409911       0.570163257337541       -2.95598441814688     
  0.364833596634445       8.041109020077108E-002 -0.254829764541670     
 -0.290864109037383        1.10316507117873      -0.255099871782144     
 -0.947792127914819       -1.68281028385950      -0.435826970131725     
  -1.48687306849390       -2.42392701823553       0.608772524582513     
   1.51876402937204      -0.944150391414947      -0.596819978858441     
   1.26602858796760      -0.297927843799166       0.197171021566052     
 -0.614219212720752       2.391931480539249E-002 -0.170877517931866     
  1.284142222340802E-002 -0.177358351686954        2.56370097216701     
 -0.533556457588084       0.467386164801181      -3.215814364949598E-002
   1.03143724202290        1.14981162296499       0.566388330263518     
  0.857117061616512        1.84845546884204       -1.29402759685811     
 -0.191962129293381       0.503859271901049      -0.284044411704669     
  -1.27261707714113      -0.439260004609754       0.442371690620452     
  -1.14001399845153       0.137896278151407      -0.570955196878158     
  0.846244749559561       0.286075614896559        1.24136740995735     
  0.171858006145825       3.726757406753139E-002  0.169511747159797     
  6.628393425657568E-002  0.466203931820905       0.921302969007028     
  6.422770090129429E-002 -0.400808165715074       0.717844905334192     
   1.39936075666382       0.893647887363046       1.252254798055587E-002
 -7.971126536557924E-002  0.203557264279500      -0.367546685702605     
 -0.330016573784514      -0.694503564937187      -7.306402609112700E-002
  0.587258802524836       0.169873816339667      -0.840294685413779     
  -1.71296583103078      -0.585293138987323       0.886770819575543     
  9.432266731178111E-002 -0.466414617159239       0.392255791193826     
 -0.565410245696206       0.633512660341775      -0.526230487993105     
 -0.285607539096025       -1.82521692034687      -0.198514433579914     
 -0.542879974425249        1.03278026955883       0.538955293743510     
  0.277490765034683        2.78710304899757      -0.568483648034993     
  0.201933953206627       -1.31846023749147       6.721466008234642E-002
  0.492902647446083        1.00393917358101       0.107294603377900     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1046561763458       0.709861846780983       -14.8747959787150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.0689430114641       -14.2680601272377        15.6754861312855     
**************************************************
     Configuration num.    465
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.401239980358849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92319931465077      -0.265348734807435      -0.113454951161380     
  8.002556395845667E-013   7.85619356965363       7.978886306768047E-002
 -2.964422522351563E-012  8.914002372031253E-012   7.82608462573435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07440320873014        6.29406062648552        4.77895272621729     
  0.330696636356853        6.51866224525456       0.907927759213101     
   4.08731016174581        2.26406087583255        4.42825805147548     
   7.85010312227048        2.29407653477150       0.567005698497843     
  0.127390419159737        2.21907031002288        4.46373796628672     
   4.15851499664379        2.30957879845126       0.482490964689200     
  0.278714866801933        6.32121901537436        4.77430555537552     
   4.51893626297260        6.03820085198202       0.946703379070833     
   2.02776177977100        4.35289510377289        2.74734660352552     
   6.04818685816518        4.22814449151084        6.62769748703953     
   6.10164155597347        4.21128358819133        2.72755459936999     
   2.09651765064770        4.31330294685455        6.69332053717817     
   2.18216383296535       0.518906274456441        2.58731406694796     
   6.09180155243171       0.367126646760076        6.42648593570081     
   6.00715942087915       0.325665236011756        2.53066394647745     
   2.01626770380118       0.507086691844794        6.54476201728683     
   2.03670217381746        4.07007231834673        4.65292957882544     
   5.91247335076673        3.96478712770616       0.644235751830552     
   6.43365015753538        4.32295832714537        4.61373169418302     
   2.05455235051784        4.47268013744046       0.746226801442555     
   4.05546003144894        4.07828917849716        3.07021366662888     
  0.117852294390672        4.47514304950094        6.93261977006732     
  9.785990330893783E-002   4.40399490803145        2.46531797851620     
   4.07013083415698        4.21963551551716        6.56540966384049     
   6.02829809277509      -0.145369605773231        4.44160882712230     
   2.37275551332892       0.118693591634652       0.652757494701157     
   1.96613073384212       0.631879870281141        4.52324777433476     
   5.95629316477022       0.718371988276803       0.532540635668576     
  6.131878535674645E-002  0.463265213875498        2.50007540805744     
   4.10808659682004       0.456131453670166        6.32116729165489     
   4.09008406987373       0.538333895220264        2.61001501199231     
  3.965928274189592E-002  0.369895142093368        6.89217259831043     
   6.46294231907767        6.22194056218858        2.28862842930208     
   2.14419531491585        6.36502014821178        6.29038443406355     
   6.16123821232047        2.24569384140311        3.01527518479799     
   2.02218761765327        2.46209779011932        6.84648945075231     
   2.20060419866950        2.33170615639740        2.12304922759487     
   6.14121470948430        2.18840080448497        6.19610541982146     
   5.92677336148202        6.26981478418678        6.77573613973195     
   2.04719795782712        6.28891249287923        2.97950457315422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.263756795292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.191290601443333      -0.479147979467869       7.458629258308778E-002
  0.306902910197082      -0.876429237728114      -0.678142030600950     
  5.706721678775951E-002 -0.344950100663177        1.31031002196129     
  0.888451255192579      -0.177621251989632       0.384102043020947     
  8.201624783749346E-002  0.905703758013709       0.671533907716218     
  -1.08836387344699      -0.532467856059829       0.336610794626301     
 -0.727427637521936       0.126164741930561      -0.456064581851381     
  -1.74353084433217       0.709299863489086      -0.926462614914331     
   1.12078005984316      -0.769505584202640       -1.14255859295908     
   1.10050654697679       0.589895173751597       -3.20104246492489     
  0.379424562247759       1.448549622980256E-002 -0.528362782733123     
 -0.358548346491234        1.38080109762129       -1.01736427536099     
 -0.977491569131399       -1.77792942929323      -0.651576080418676     
  -1.42630154704452       -2.42538496623025       0.631124540869832     
   1.18329080731378      -0.548327068977601      -0.245147371095021     
   1.41367483457613      -0.654777612036833       0.561200745724339     
 -0.740846839079022      -0.178239130178279       0.507156327305030     
 -0.311929351648802      -0.124621819832218        2.51973967618265     
 -0.444453269077074       0.462333963095637       0.502379371678392     
   1.07839400741352       0.871103390188641        1.06957886432895     
  0.707814452149947        1.91818987444965       -1.44686387012986     
 -0.290598773278773       0.461363148662653      -0.420536867443921     
  3.448992336418451E-002 -0.351920540532905       0.381158860292296     
  4.375459494021925E-002  6.739296211219063E-002 -0.356306657611680     
  0.903790172319771       0.402288834060060       0.543298002510080     
 -6.932268774442048E-002 -0.124805176224790      -0.405220505431942     
 -3.652329442588216E-002  0.361154877163972       0.776404252016506     
 -0.135946550766492      -0.305388538188475       0.727794186620859     
   1.26939035285173        1.20152980535701       0.292367460312737     
 -0.637703353145152       0.387024787864709      -0.233872604998709     
  0.114786167865456      -0.794308205357356       0.268391103916252     
   1.32179504854681       0.458502872608699      -0.930599506595125     
  -1.98672767093373      -0.716106938615845       0.879099239961196     
 -5.804243517960202E-002 -0.389208896784610       0.515290242945227     
 -0.539104809422842      -3.401572593788962E-002 -0.515241334268234     
 -0.352784366047486       -1.75011307526055      -0.211381002561227     
 -0.713027020630013        1.43960311241415       0.522352576029073     
  0.365044683297236        2.43186627303986      -0.434516588141603     
  8.459714934819874E-003  -1.29985841790724       0.209323229374035     
  0.450035862329392       0.457225349539107       0.113548991796435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1618655695387        1.62927742374976       -7.27489391499678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.1177479429724       -14.3936842010206        12.6842115434461     
**************************************************
     Configuration num.    466
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.401239980358849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90497284151922      -0.270033139993255      -0.105055054256886     
  7.919256316458994E-013   7.84838985766616       9.961237445282085E-002
 -2.963390423571051E-012  8.915159605347908E-012   7.82396944855279     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07532940447210        6.28644623101111        4.79849082376792     
  0.328195675186717        6.50681161661650       0.936046072764974     
   4.08006268778685        2.26733410641306        4.45690708501580     
   7.83766929980455        2.27199914444137       0.573229313271516     
  0.128287007124101        2.21266062915651        4.46861196059756     
   4.12807778266130        2.27852528859175       0.487584868444804     
  0.268866408067904        6.31767187813701        4.77816778385498     
   4.51865789455442        6.03875114916402       0.945157570477737     
   2.03541841242569        4.32402620554971        2.75809362612852     
   6.05066849880184        4.21062591024198        6.64633884979460     
   6.07240727334898        4.21050434660968        2.74602049454234     
   2.07803421967857        4.30034606956620        6.71995588227503     
   2.18837228322238       0.510302392192760        2.60762686737851     
   6.06638669857545       0.366096434123815        6.43090468192079     
   6.01371123234206       0.323517058424517        2.53325674316944     
   1.99722127675234       0.508196797291809        6.54747051638156     
   2.02670299339810        4.08172212498330        4.64144108166653     
   5.90152324714262        3.94165831835282       0.699952470188339     
   6.40670621080647        4.34275800629814        4.61207507761024     
   2.04314390794081        4.53944449105149       0.752837882497469     
   4.06315219116281        4.09834805312245        3.07350849181389     
  9.994042484809669E-002   4.50044585082921        6.97036374445318     
  3.975714998386439E-002   4.34807407107330        2.49001061638683     
   4.00852080893923        4.20775392161345        6.53336006908838     
   6.03258597264708      -0.127238691905454        4.48186351256098     
   2.39934435018638       0.136554118707301       0.681933817548123     
   1.99815433122582       0.676029217033008        4.55455410127069     
   5.97535063742126       0.698816567039162       0.550256832694388     
  0.109014029006285       0.454656793605864        2.48795541786329     
   4.12423928819477       0.428938570029757        6.31933844344058     
   4.08903806670578       0.542014873449782        2.56309424330445     
  2.699890255864470E-002  0.307141189185846        6.86274543855865     
   6.43091755751763        6.21162527489887        2.33792270130472     
   2.15950627629050        6.34734935475174        6.28709200905199     
   6.12348280947544        2.27101744288452        3.03993290359092     
   1.98019863384434        2.42620257883534        6.85969427259279     
   2.21051767471561        2.33596887734562        2.13465066571573     
   6.12122152099139        2.24622893755350        6.20259337917665     
   5.93737502285321        6.23367564161497        6.77439429348581     
   2.03120919392077        6.30996124702737        2.98767932404632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.681188322520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.167552549188140      -0.553061570733871       9.593791818265948E-004
  0.346382854632060      -0.868803620425377      -0.655209385329943     
  5.122513316418335E-002 -0.245886354931113        1.11468186194119     
  0.869567695152860      -0.120369786651879       0.465186607295799     
 -4.218545985287113E-002  0.956452045847299       0.581065867543788     
 -0.824842237460164      -0.461454296422392       0.304206797286599     
 -0.600470813495673       0.154932638264964      -0.319461943584864     
  -1.79747787555065       0.752617726328635      -0.937951824732401     
  0.635038787337178      -4.141892351731707E-002  -1.38103838475145     
  0.435795577033603       0.595638134236466       -2.64525026747597     
  0.267731201104583      -0.147262738134381      -0.603175482330473     
 -0.509554059460002        1.31734324222579       -1.47560515302751     
  -1.12687865778694       -1.62397022489248      -0.716619631207405     
 -0.901228265224437       -1.70429621807244       0.644336665158882     
   1.00423433179463      -0.242473842356571       0.150346536167052     
   1.51299788000255       -1.22069580596826       0.766155767591245     
 -0.798111737790276      -0.388628952405717       0.940055979017274     
 -0.579677993720376       2.488904971871250E-002   1.53502795975445     
 -0.386096502619745       0.480921131901913       0.950443009655794     
   1.10265591032066       0.510240694751450        1.24446243015262     
  0.354609894386505        1.75500658071144       -1.30731872028419     
 -0.286823256793145       0.371267519649630      -0.463485851899510     
   1.29881582262622      -0.184984763724288       0.247537575960304     
   1.04541732545609      -6.624772627110044E-002 -0.133650366508714     
  0.859652987489431       0.442532348759125      -0.114911561110287     
 -0.292992000462549      -0.243157158372310      -0.857442915185463     
 -7.706009872624477E-002  0.205361836006160       0.413500204422518     
 -0.294729131911547      -0.250394833117591       0.520669518075299     
  0.840831888185841        1.28811298458127       0.484819914476451     
  -1.03766760217175       0.517532806369477      -8.254480526133809E-002
  0.527600240656956      -0.801444455410048       0.627134321015832     
   1.53233770858011       0.676036833802183      -0.895916057583217     
  -1.79448859765359      -0.564463731366800       0.729589168091133     
 -0.176391359374017      -0.264524794825550       0.575967926155722     
 -0.484868813371176      -0.647068293210151      -0.477992018809694     
 -0.355919674426633      -0.883756539531270      -8.545796312068833E-002
 -0.734511683758931        1.44170260068219       0.552072902320031     
  0.332961591580121       0.903909406124958      -0.164856638818642     
 -0.166545951022365      -0.870618237559018       0.317611809983252     
  0.420833788611661      -9.691742258455555E-004  0.149885806225849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.08189395697249       -3.56127158411697       -1.34463805960430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.3714786521603       -11.7201534604073        10.4978451244337     
**************************************************
     Configuration num.    467
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.401239980358849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79342927562148       0.199225267402416       1.827973876680384E-002
  8.122611690487627E-013   7.96168765512112       0.183368116141547     
 -3.089184172058108E-012  8.936102833847621E-012   7.95290354928370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.19206459767728        6.50907791776733        4.77886588389899     
  0.133424389760847        6.20141351175537       0.701230097629406     
   4.10273578549581        2.50886614769619        4.82935129001906     
  0.177814131061089        2.41370405610305       0.735244339547631     
  0.195456772769171        2.65489187057702        4.78039513113895     
   4.17223379249202        2.66679186570573       0.957053856911482     
  0.212298652505559        6.49570273798600        4.91686054415844     
   3.81536510024946        6.48723176064300       0.816919533510218     
   2.11376728848269        4.36239887840437        2.81397162898605     
   6.13135135452735        4.46819587655769        6.67747395785128     
   6.00775697136490        4.51369194670560        2.85256750934729     
   2.12067066221212        4.42985227775287        6.77816863653927     
   1.96799802407147       0.598291021980687        2.74475035770266     
   6.02530674489747       0.527621477406646        6.82627315535357     
   6.00105372568950       0.591839336122171        2.78053381605332     
   2.21983658386456       0.543259045328103        6.73225066943589     
   2.13617571032795        4.63212376998647        4.83347157506068     
   6.38497789678205        4.57066105804689       0.722340212514356     
   5.66865582129464        4.56762982599073        4.82234894565387     
   2.08606813485295        4.46265026287501       0.783048146984876     
   4.02201061779313        4.95209438639708        2.60752694557675     
  0.223208775875455        4.60337877248764        6.47092947602771     
  0.201754528168893        4.07404430796151        2.85399338084134     
   4.05104663595071        4.07059106524474        6.87417142591979     
   5.93343065489646       0.563074757819857        4.72466163678244     
   1.97251764930783        1.06600219645557       0.783947159844375     
   2.37290189805550       0.277928432193505        4.70920044027958     
   6.48928706007926       0.583986308269708       0.794441511983422     
  8.714237332003327E-002  0.775969409615602        3.10201531399897     
   4.10916983148398        1.00235043124065        6.93315137551115     
   3.97025928789756       0.431329516927318        2.49911478276348     
  0.207311785413644        7.96692956125466        6.72661712619552     
   6.15519927915412        6.50595095710235        2.76113895858870     
   2.32946184310311        6.41242411838142        7.00200625011599     
   5.69200284541244        2.56472547282728        2.73766998666640     
   1.70455869152692        2.45484611039142        6.52181942384094     
   2.44284581812118        2.44319788518648        2.91056097387237     
   6.41791175722906        2.42381541300859        6.82008318547587     
   5.92598650701573        6.48633457796093        6.86267842569010     
   1.64871294659028        6.70019021665054        2.62082700225518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.676772840798     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.561866137869702       0.224252224468653      -0.125442716907044     
 -0.121093391142907       0.656942738432778       0.285716077170608     
 -0.137441363374847      -0.287996700519701       0.117131409516432     
 -0.719647718265141       0.631104607876900       0.150013758447480     
 -0.415388590969975       -1.13412698017342      -0.120824739318983     
 -0.811009306868011      -0.450206409652809      -0.777075835771384     
  0.262005048509875       0.228628350007464      -0.956817361213259     
   1.14858412866823       0.465215669798355       0.699589173903508     
  0.240951154621807        1.49419460210250      -0.200483117092145     
  -1.99624584080764       0.175687424688001        2.39295236956052     
  0.474163963109558        1.31718089444226      -0.969977063461111     
  0.825828786244913      -0.343680811483769      -0.125819261842534     
   1.50644646689330      -0.601455680915698      -0.213264416389135     
   1.00473584388567       0.318510027823684      -0.711650447175025     
 -0.102441615628099      -0.700661319949865       -1.18649372467336     
  -1.63081368190718       5.144011569339948E-002 -0.209741335278048     
  0.675633058190493       8.770234583960496E-003  -1.44003617126887     
 -0.688279593730350      -0.711870619204264       0.670685979935888     
  0.416244390440555      -0.582094732336425       -1.46002836588629     
 -0.240174150393476      -0.539856396980961       0.912821530298838     
  0.176877183537109       -1.08506545430161       0.696522645887335     
 -0.479289174650541       4.360799773779561E-002  0.358277020837783     
 -0.806972138637333       0.170676817008892      -7.710408048463116E-003
  0.688390031829910       0.370653936870911       3.076489610054865E-002
 -0.957574623857194      -0.168995719222528       0.825082681474959     
  0.888657031588053       -1.60877589029808      -0.363643533750666     
 -0.136271011178220       8.779559283761669E-002  0.374355410851649     
 -0.846686767659786      -9.361904841553582E-002  0.341833788561168     
  0.178501371908693       0.124122423399237      -0.213994702820064     
 -5.497157160837451E-002 -0.939968236569539       0.100729258796866     
   1.01623224400986      -0.698051867718212      -8.832465052423463E-002
  0.504682240998125       0.541345415772026       0.584572131635728     
  0.214737131027566       0.483163356865526       0.628472306682243     
  0.135439083210416       0.657964030378659      -0.527390548019058     
  0.240245495877731       5.599309442012834E-002  0.678645864547740     
  0.921416237263703       8.145148056776955E-002  0.373281123790414     
  1.810181483920177E-002   1.56813501698591       0.629086922622391     
 -0.267463725550102        1.51034228968665      -0.693909962982846     
 -0.824510872719061      -0.122721661387150      -0.350725753873648     
  0.260162991376888       -1.19443437090390      -0.107943723647242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2252212555380       -52.2184095233019       -41.4861338398155     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9844240114583       -19.4555943879244        11.6015318043817     
**************************************************
     Configuration num.    468
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.433912618581902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79542345340955       0.205310703634827       2.147578252382990E-002
  8.211090634308177E-013   7.96441868617876       0.173568560023167     
 -3.090947766439554E-012  8.936369633543397E-012   7.95744416067961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18188581274557        6.52066254805191        4.77905276034740     
  0.117849563208359        6.20488036967530       0.668887066645572     
   4.12535840518684        2.48997398446951        4.80912907493090     
  0.183092228922923        2.40610132416082       0.722824788563847     
  0.193169168073956        2.64739881494926        4.78472311821716     
   4.18908684565207        2.68561825242470       0.970514482211147     
  0.235648710768003        6.49223765679524        4.91209108447379     
   3.83035652046500        6.47896147383641       0.811013645644565     
   2.09747146475235        4.37255741514047        2.80481974321156     
   6.13577774488107        4.46927978200831        6.66745010661299     
   5.99370448464907        4.52856891247864        2.86534554343561     
   2.12993420145339        4.43809351518410        6.77938793874669     
   1.95179617325998       0.604321357974834        2.73183677973621     
   6.01016054161220       0.535974605615849        6.83151936710180     
   6.01318548096237       0.602000985044387        2.77913989580523     
   2.20888083778852       0.541275484190486        6.75149647137813     
   2.12835329605865        4.65340293056315        4.80870527412390     
   6.42811138577721        4.57112069471212       0.720573201791383     
   5.63843972455279        4.55542561026995        4.78942935400299     
   2.06805167340819        4.43042010465766       0.786440279269871     
   4.04360401973818        4.92470582634944        2.57713137422077     
  0.211361420553355        4.59722090232237        6.47380880598081     
  0.166871937049736        4.11187989951537        2.90654296438851     
   4.01504420952914        4.06326784653000        6.89528476372065     
   5.88080336123596       0.574261301990388        4.72227575690906     
   2.02182289332714        1.05330028676538       0.741017876453095     
   2.38490233484697       0.229313516448089        4.74578220805365     
   6.52352934722927       0.560229918031741       0.812982704672967     
  7.124696846009733E-002  0.768396324616723        3.09894547585951     
   4.09864417262142        1.03007450915206        6.96187163392149     
   3.95948300487818       0.418309991829963        2.51302744583248     
  0.237225408058894       4.957504944395923E-002   6.51642493515657     
   6.20327922434494        6.55217935110676        2.73239615969986     
   2.35980929757843        6.43691288792106        7.04417002324383     
   5.71642432479692        2.56661211182112        2.74975645028815     
   1.69330786046218        2.49295410226114        6.49663528405665     
   2.48390408050178        2.41754592243215        2.92360027981848     
   6.46408077071582        2.46726430406924        6.80549525658233     
   5.88424218910088        6.42008344895244        6.84965013366420     
   1.65582485715365        6.71658946904105        2.62925513578648     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.570179943526     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.495799027329889       0.188946555713313      -0.159445659420613     
  6.980791775744288E-002  0.667530483251468       0.432702649641967     
 -0.298607214888738      -0.279940045216264       0.262819059244966     
 -0.498011568391756       0.552286354472921       0.160898733554592     
 -0.414104496771908       -1.15922382182751      -0.217948528451079     
 -0.844704571310649      -0.518883417470196      -0.746394563710804     
  0.201286905181437       0.232457764091831      -0.991171727830197     
   1.30533553304283       0.568795084813407       0.887317765093258     
  0.298544366413416        1.01696254733633      -6.398489041628590E-002
  -2.22711287244707       8.277359507256549E-002   2.14282802155712     
  0.833779710360706        1.34745657754835       -1.37230979257345     
  0.250140876048545      -0.245556767487693      -0.258047936359806     
   1.82258517941266      -0.793101216647023       8.407639866058747E-004
   1.35914937286057       0.353849611466117      -0.760055927951541     
 -0.369583886192153      -0.836284274418292       -1.06419546561400     
  -1.24160470221493       0.311745252358647      -0.532414730334156     
  0.731018738117991       4.847415680260768E-002 -0.897906253742219     
 -0.844378525016887      -0.816670383618533       0.512516628499661     
  0.432301189186097      -0.558230626131245      -0.560515482219729     
 -0.265925040608324      -0.397185995987842       0.672407913370703     
 -0.123877556270113       -1.00643140681673       0.680344136659241     
 -0.107219304583531       0.223252596937687       0.221009390321267     
 -0.336536200546591       0.138520184258326      -0.160892973680671     
   1.20698092767124       0.364079072366678      -0.159462825147267     
 -0.789738545064760      -0.246887781082876       0.941530771051902     
  0.331386677994126       -1.28684622812530       0.230186735185382     
 -0.334502206789554       0.380911404352669      -2.107440615823596E-002
 -0.961999104149832       0.194682572058427      -9.104354283312462E-002
  0.456482227905144       0.210346684173181      -0.137630678031839     
  0.118213408542398      -0.949555720562142      -2.025025421059910E-002
   1.19230603153764      -0.686672420526930      -0.128186548995029     
  7.415239376910899E-003  0.326143459777138       0.710594127852620     
 -5.683417987358272E-002 -4.612723056062792E-002  0.775668929805118     
 -0.167265272790461       0.494270625051028      -0.728360610188142     
  0.180430697529114       0.235673599855280       0.552128969289438     
   1.14859814734674      -0.423109351954485       0.540891332992748     
 -0.306640736481542        2.21400085191080       0.493247823158134     
 -0.671281271508088       0.581838378864657      -0.538052283576535     
 -0.723989175363718        1.01945791741071      -0.260075771082322     
  0.137106938462161       -1.50310769807044      -0.350545303883781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2560229803216       -52.2957911925369       -44.6172272778769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.6895039059617       -17.2681861909456        11.0488716485695     
**************************************************
     Configuration num.    469
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.433912618581902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79578545208906       0.209502362400050       2.509828440279708E-002
  8.235747108778893E-013   7.96627146275093       0.163344080598820     
 -3.092107090559204E-012  8.937716001059176E-012   7.96181461782230     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.16991713374492        6.53054040686951        4.78064385516218     
  0.101849524046418        6.20955579288370       0.639938205675432     
   4.14683948449434        2.47015674754883        4.78957017545737     
  0.186038031672302        2.40063726338296       0.711263808002451     
  0.189277820137291        2.63654513209308        4.78988709721687     
   4.20393148441782        2.70331749640579       0.981181768641046     
  0.259632279543649        6.48819579231429        4.90263284280140     
   3.84716779954055        6.47031431723375       0.807259966987110     
   2.08030687542209        4.38406384644752        2.79639984442230     
   6.13258541922499        4.46748447353174        6.66373083482438     
   5.97917721617584        4.54384137415542        2.87286503130052     
   2.14032909710274        4.44454949646727        6.77935699641721     
   1.93979988758547       0.608105263419106        2.71770359089240     
   5.99731342111785       0.543314615092029        6.83329584877082     
   6.02318071053934       0.607722746634963        2.77261049818958     
   2.19314903261278       0.539187749034722        6.77082408930136     
   2.13083357252675        4.67984190244941        4.77200111830289     
   6.45269640461037        4.55730871066269       0.725728543606741     
   5.61573006458184        4.52952679764918        4.74943216336362     
   2.04707118086843        4.39185044984379       0.800174373924528     
   4.06070863926523        4.87788217512209        2.55875944946944     
  0.197442026120485        4.59676165414243        6.48096686181082     
  0.128162667173582        4.15661313025132        2.96025365699106     
   3.99785809508890        4.06300370622627        6.91352910953557     
   5.81708377764343       0.578196071054597        4.73257090580656     
   2.07937099060493        1.02309677139009       0.698442890753741     
   2.38971438683760       0.183816683437255        4.78533647512029     
   6.54244777058917       0.537338472799350       0.830464047402479     
  6.436045749489390E-002  0.771538444793503        3.09321291999322     
   4.09023213365129        1.04274958920660        6.99387414405688     
   3.96145208327608       0.390740985690366        2.52675773693410     
  0.267254489922619       9.935625272946601E-002   6.49784885841251     
   6.24813825780381        6.59435242528254        2.71471483197274     
   2.38351602693202        6.46504480037308        7.07381005690045     
   5.74394812805892        2.56986412722837        2.77351170769094     
   1.69590172063304        2.52175341181434        6.48053343983336     
   2.51898035072274        2.42775430644701        2.94484350336607     
   6.49467565163708        2.51812630374923        6.78006832882369     
   5.82627203784858        6.36857199605999        6.83031885213611     
   1.66657347994353        6.70706899247862        2.63457634354717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.435429440910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398329945305590       9.590937209187947E-002 -0.187864601490387     
  0.227389883809269       0.596447610047971       0.544269404531172     
 -0.448518664748011      -0.256389252888224       0.439614187335719     
 -0.255154085833519       0.404450934724749       0.125671759351491     
 -0.353281126779841       -1.11529121089339      -0.325580475829418     
 -0.815958512352086      -0.608481628378304      -0.667407129452546     
  0.146651939858750       0.251589780995741      -0.999314953136987     
   1.38608478532200       0.600158987543435        1.06337175291457     
  0.288933272168458       0.861048711751669       0.132077406398527     
  -2.43036007430126       4.194257508135006E-003   1.72519396588473     
   1.18688080093036        1.20153687829860       -1.80442354105328     
 -0.282620817963007      -0.133475819136852      -0.343373766191741     
   2.24468373156054      -0.786312257668239       0.103240221749830     
   1.48874172492972       0.449387158605802      -0.847756416112761     
 -0.605632784671909      -0.871698043544479      -0.688871982372954     
 -0.659211811836808       0.377799077067648       -1.03003461878952     
  0.723297931819812       2.470263844795071E-002 -0.135510061947153     
 -0.953171498688042      -0.750616376681966       0.343927759712381     
  0.420568644087624      -0.391275025735485       0.550896992874386     
 -0.243187036997281      -0.235036495493047       0.165157554614115     
 -0.450447771864839      -0.719743974494763       0.486621053488079     
  0.310345640364704       0.427179441304949       5.951538734557328E-002
  0.172438909431791       9.449057306855443E-002 -0.301554519691976     
   1.52698363513819       0.350567244307316      -0.286078095880835     
 -0.473367956194861      -0.317380296049586       0.821950279164741     
 -0.282130970676136      -0.860792358114312        1.04283320516970     
 -0.483039214959457       0.669579129763180      -0.353727254837715     
 -0.991326357051029       0.502526091610675      -0.484602293685954     
  0.626721827822080       0.195266527317743      -7.410068681095976E-002
  0.314362271395554      -0.924847814628169      -0.144847015243655     
   1.11252179606097      -0.522815990787694      -0.142878744231666     
 -0.550640360035292       0.112147253292017       0.759156695322167     
 -0.279445804403823      -0.535362139894489       0.865950431380118     
 -0.440246803633050       0.291813387143105      -0.808714803642163     
  7.857701729245933E-002  0.358193250623432       0.334935543315624     
   1.20709558677589      -0.767957168488684       0.606412166132581     
 -0.657063716797230        1.91337676416712       0.241160477665209     
 -0.875902931652143      -0.337340376375515      -0.266934186841842     
 -0.598868986861022        1.83400985542648      -5.822143640725205E-002
  6.403242314718470E-002  -1.47813300659657      -0.461638696597548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1966174711392       -50.5734880353334       -45.2736197360122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.4953829921931       -14.8798985637526        9.98632153496580     
**************************************************
     Configuration num.    470
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.433912618581902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85247767363135      -1.037975781327494E-002  0.125345692690984     
  7.977494376046119E-013   7.81450716965202      -7.009741946905500E-002
 -3.102121490667544E-012  8.561106216425974E-012   7.81095949580611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.73017019781705        6.18101024468027        4.50315959236813     
   7.82843152779702        6.05212800532683       0.511257881261356     
   3.71117066576180        2.11377935957210        4.61496602656973     
   7.81038897046126        2.30213764506089       0.522554521878104     
  8.558957748780073E-003   2.09724227934428        4.44844821778373     
   3.68772302890387        2.24759138431250       0.705910262621427     
  8.641104443237487E-003   5.94951746814474        4.22359618959755     
   3.66193801550506        6.14744265767963       0.534703830238537     
   2.01904843209415        4.15559347704430        2.45810572018325     
   5.71113633262309        4.22412239839441        6.50416027714924     
   5.81692795766080        4.18630828784700        2.60456342737277     
   1.98061032424059        4.17927605293337        6.44014078272582     
   1.90185603715358       0.159646314005531        2.38502051254825     
   5.74774932391467       0.205716902626918        6.47895534372247     
   5.78959064193130       0.192847873820523        2.46553840948301     
   1.75020124634940       0.169092548641383        6.34953549605010     
   1.92402793745158        4.22283125819206        4.30508470961568     
   5.54790481627124        3.83304210655557       0.768743100463097     
   6.01752200549571        4.41585228477713        4.45226659368001     
   2.27229045977640        4.34028668333670       0.533635323764989     
   3.89637242659355        4.37792481730366        2.77585486055982     
   7.73970159310900        4.28917410269433        6.60787200491358     
   7.78133986082112        4.27542051043681        2.61025892976755     
   3.85174093434961        4.18142557826040        6.31347350554305     
   5.10623499771971       5.994255724651249E-002   4.55235990033519     
   1.44991064109918       0.147777040690141       0.510570333837121     
   1.98874389744828       6.404223475810611E-002   4.42063003713567     
   6.21109099852121       9.133775282793630E-002  0.507720583449347     
   7.76036884590550       4.877949273471749E-002   2.91303670654739     
   3.77583982441914       0.485150007157732        6.66335311738132     
   3.89453553412326       0.201533161849875        2.11809756827207     
   7.75950035569807       2.156519764571876E-002   6.41726983915518     
   5.74527607040768        6.07479700710607        2.28037911123106     
   1.96511513555754        6.00573251890055        6.44476990560553     
   5.79873644055858        2.10060791196283        2.85709087135061     
   1.83107206837191        2.29042434421008        6.47263398296602     
   1.97617353628575        2.09636859901074        2.45018930121663     
   5.88266697703299        2.19681960637886        6.49252196807840     
   5.32054277907631        6.18544456972547        6.66949870668654     
   1.87456302861548        6.09664121458127        2.40113661538549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.588354250776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.324582260870280       -1.70249469823686      -8.629580865896597E-002
 -0.630616244701325       2.714845899385336E-004  0.693962192553037     
  0.613533090795902       6.213483160164161E-002 -0.255829138525281     
 -0.745272889311805      -0.384172188874398       0.396244947811899     
 -0.512473888708407       0.353709752791463      -0.384467767479064     
  0.956179207680578      -0.436706977252588      -0.888552695089981     
  0.167488820068168       0.522708327262750       0.682994311920897     
   1.22513636597488       0.630441453368123       0.160785181720704     
  -1.49928873000924      -0.348380658943613      -0.657456015677646     
   1.52657296384594      -0.749580719380313       3.015509656806961E-003
 -0.507681975857204      -0.816491808377273      -0.353772115265215     
  -1.29763655946402      -0.613429437770193       -1.60817240170449     
 -0.489317094882109       0.810761752541807        1.38092381135508     
 -0.791068865354040       0.616601085597426      -0.480487374274597     
  0.243855402477508      -0.380833255340367       0.704326045129394     
   2.72979202338845       0.631339945623319        1.25228784448105     
 -0.825547504797911      -0.639251525398632        3.48999865181012     
  0.518083176551314      -2.010591627132732E-002  -2.24517145149987     
 -0.443907918534159      -0.171540097512517        2.78184559459754     
  -1.14883299349684       -1.44663739835017      -0.335283876983093     
  9.939239301939176E-002 -0.717033811355562      -0.163582369628885     
  0.396595390825801      -0.237563441656729       7.156295338178903E-002
  0.921935629361027      -0.958239388969164       -1.37173536193390     
 -0.365731557871984      -0.848169489836609      -0.629400431813338     
   2.50220330778862        1.55924308717589      -0.753219183401261     
  0.440695693308479       0.659764054755192       1.173875787817100E-002
  0.114086031399496       0.732226685872930      -0.444752409631116     
  0.296861340317198        1.38796601914181        2.23914435273594     
 -0.450053239304445       0.773775524248146       0.101927187552702     
 -0.495553275848267       7.142829737091895E-002  0.362030114999559     
 -0.825602266753432       0.357484722632684      -7.695274855119279E-002
  -1.91429747227855      -2.878784613774566E-002  -1.43963866876010     
  0.407432668268068       6.617425315303536E-002 -2.340985776783716E-002
 -0.346731214913703        3.55058859815140      -0.440648985516228     
  0.231697137319603       0.886003695509136      -0.115040652817700     
 -0.667603330963186       -2.51099299169318      -0.203490113277199     
 -0.450767970803909        1.50840399069606       0.252234529964565     
  0.457031269563164       2.987204023496723E-002 -0.718196449858488     
  0.870566850808133       -1.18510963565801      -0.954665268975003     
  1.442417109929978E-002  -1.01793367310795       5.233457360353627E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.7159439903385        34.5362458713860        28.3645076720105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.0997610520287        13.1465859875272       -14.1167459903903     
**************************************************
     Configuration num.    471
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.433912618581902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85424354881514      -6.351662669489345E-003  0.123526919134304     
  7.943398556167385E-013   7.81699151245303      -5.395385548261307E-002
 -3.100840661762922E-012  8.550406894940591E-012   7.81202169521880     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.72674979521560        6.16812638432104        4.52399427394074     
   7.81592593692356        6.05134852180462       0.533634230234030     
   3.69167472423411        2.10463500348408        4.63235304187195     
   7.81079338336851        2.30643890427588       0.528610831673526     
   7.85321481740597        2.09449046648073        4.54011747290769     
   3.68323748450834        2.24633057500274       0.709104964424228     
   7.84722483809474        5.96492169147954        4.36798586411343     
   3.65257364354458        6.16123339151353       0.543059862244217     
   2.01578337968533        4.17556640403076        2.46643398433698     
   5.71716044218851        4.23917103744535        6.52401297613136     
   5.82182630741535        4.18963237679512        2.63498495683423     
   1.96842742338892        4.18674860377138        6.43065796995608     
   1.88031684453848       0.181400996053947        2.37968047904354     
   5.76699821130497       0.231608631930770        6.46966856510843     
   5.78305668165043       0.193815755480237        2.45205914993271     
   1.78011263620222       0.165014943915403        6.34069458562495     
   1.91398125606102        4.24606758657670        4.32144740620239     
   5.50302708371298        3.79253722393871       0.759932117913106     
   6.06145715829028        4.37758227494993        4.48450939286557     
   2.27343994663578        4.30532492227914       0.545685645428103     
   3.92002111612069        4.36867493124985        2.79483051416919     
   7.70955691673198        4.25836073868016        6.64887741418535     
   7.77600491619933        4.29857902472191        2.59118905982986     
   3.85081068264355        4.23536228980265        6.31235273160884     
   5.07241788253014       6.594894719471210E-002   4.55569683649452     
   1.45149071058668       0.125968015969347       0.541075881135978     
   1.97428410144574       7.542207704406445E-002   4.40358377243072     
   6.26380909117612       0.139109627056482       0.521673943644438     
   7.76639733052097       4.273974868095420E-002   2.95045166804665     
   3.78358600456563       0.453239150530884        6.64548410181086     
   3.86484776746057       0.237398161199470        2.11982537256605     
   7.74592261456964       6.741867858095529E-002   6.34649036846316     
   5.77578419398707        6.05723017342092        2.30642169900206     
   1.95434382330576        6.04506653324978        6.41016447976952     
   5.78037496693886        2.08449460674106        2.86608220043450     
   1.85836252818584        2.24594099407160        6.47662581582855     
   1.97585378390759        2.09279317394977        2.48312949218328     
   5.84619924998114        2.19296297024901        6.49956613636020     
   5.30665190954957        6.19021089601005        6.68297111233135     
   1.87980219125079        6.11726139147238        2.38687404621606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.958343319784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.351208906076680       -1.54797162674214      -0.140983032566126     
 -0.528858687566293       2.171483484046207E-002  0.573927700902551     
  0.667924382616863       0.134973078462500      -0.330111863360427     
 -0.703503644164513      -0.368506336872304       0.280939012484412     
 -0.461413806570672       0.316876780747002      -0.179204705267804     
  0.837877183458690      -0.456905813901884      -0.948310512404580     
  0.262728419404261       0.397207230289564       0.661390517255489     
   1.02828824843354       0.421223137691309       0.132392814042611     
  -1.28360304581616      -0.454078384844848      -0.388363644037619     
   1.01883477176969       -1.10834526182957       2.115278457856234E-002
 -0.705626924233442       -1.19977432762702       -1.17600431526298     
  -1.28479301689412      -0.702857926412699       -1.13921335849403     
 -0.141141379480861       0.340995666311682        1.90714852177798     
  -1.27014449439533      -1.270997768518224E-003 -0.161091545193780     
  0.149995563910641      -0.451534581148921        1.01192347045643     
   1.40535285893705       0.943725419297961        1.37048298281309     
 -0.858983673912969      -0.613816034485044        3.20169864141047     
  0.894212344206338       0.467812129606328       -1.42752584016138     
 -0.404010219623079      -0.114803126269769        2.51517699978264     
  -1.06183723961985       -1.11831107248194      -0.671489659383089     
 -0.568018754939201      -0.651037868766977      -6.901739504979451E-002
  0.871448825595458      -9.416782115235087E-002  7.809723796369344E-002
   1.23354821011590      -0.958473423731567       -1.25828903699504     
 -0.502642023328667      -0.958968065819497      -0.611993883003099     
   2.73972807665944        1.51082175292111      -0.799571776945705     
  0.296106816918251       0.714092970665494       -1.08241975338763     
  0.272617095998234       0.662527648607222      -0.155887099150041     
  0.120384667402883        1.14662842420664        1.60969874904383     
 -0.782021367060313       0.941732733153721      -0.192092722906558     
 -0.577438303441353       0.123847205809515       0.593080563546174     
 -0.378942737720604       6.121092067834249E-002 -0.174725195735661     
 -0.886434027424294      -3.145869913769306E-002  -1.08148909722556     
  0.271490743949937       0.557388651784693      -0.107856745612132     
 -0.353288442648719        2.07830465269826      -0.190614012479874     
  0.369780335921112       0.980251330725440      -0.140563498215124     
 -0.597510876066449       -1.27741030782619      -0.200372408644743     
 -0.554779354881757        1.96463195634700       0.175483476731705     
  0.468967135768271       0.314019989319623      -0.766675449402726     
   1.29651240957476      -0.761118062992821      -0.855369453750545     
  5.077640709136997E-002  -1.23320488018763       0.116056836320133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4866741304722        27.3068861767306        21.1933200405793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4971680254047        8.91014604526865       -15.4923099912844     
**************************************************
     Configuration num.    472
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.433912618581902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85609007714247      -2.023407052465489E-003  0.119516442512653     
  7.886547499131167E-013   7.81992128120590      -4.102091978403732E-002
 -3.104280872539468E-012  8.556564106297822E-012   7.81532216623535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.72048036904145        6.15075091577328        4.54166806693388     
   7.80195253140112        6.05152748026663       0.551782939957406     
   3.67274980239102        2.09461061517525        4.64869916638500     
   7.81176419788868        2.30951777451627       0.532133794683541     
   7.84557665618750        2.10264001670415        4.50319764197020     
   3.67978552903586        2.24409413863358       0.708945429904584     
   7.83462085491613        5.99156014841916        4.38642535433509     
   3.64310847639652        6.17621827387196       0.549377560250535     
   2.00863097769376        4.19522887672073        2.47254233343888     
   5.72489837475238        4.25226958067326        6.54224706365297     
   5.82587868370098        4.19075997409494        2.66020404093162     
   1.95201979392110        4.19478982788865        6.41705505412874     
   1.85737121203908       0.203171834058316        2.37963686569804     
   5.78395962932350       0.259071328821711        6.46040610871267     
   5.77699146822935       0.193727601501162        2.43967053733537     
   1.81258465987850       0.163921429257299        6.33884858709654     
   1.89061347025699        4.26091799520586        4.37888338295733     
   5.47148237580028        3.76073913425665       0.728285337135409     
   6.09847382561491        4.33978018477260        4.54779795267230     
   2.25689580601836        4.25759419851544       0.548261011831631     
   3.93627174138757        4.35193757567075        2.81198221008456     
   7.69038105647272        4.22744683449696        6.69245996693525     
   7.78601604245701        4.30987432631339        2.55601744009384     
   3.84451137014589        4.27441131184725        6.30472758182025     
   5.07950051369957       9.465418643995588E-002   4.54427234529457     
   1.45768992375802       0.111949160037003       0.553774924942645     
   1.96847926961015       9.585380256607363E-002   4.38544591321864     
   6.31761960643637       0.205643663448241       0.560065482601949     
   7.76354080980578       5.017782484114205E-002   2.98357964976184     
   3.78369177147810       0.423387260797887        6.63596054988548     
   3.82956278323527       0.276663424279087        2.12116541402159     
   7.71461972493116       0.112862416229122        6.26201170541067     
   5.81119219997026        6.04360015167187        2.32731108929047     
   1.94217419801443        6.11139046936495        6.37210916485825     
   5.76901271962381        2.08210483832881        2.86942499495928     
   1.87624421158677        2.18099909777966        6.47972875405531     
   1.96632981144174        2.11809407683103        2.51762509394492     
   5.81325245341853        2.19937754968206        6.49674431719238     
   5.31162070732591        6.18585105068943        6.67976601424525     
   1.88511123014937        6.12518020893541        2.36564914150802     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.588139814401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.623265399920705E-002  -1.01901209225835      -0.233901248714286     
 -0.430540829526765       6.403391283508200E-002  0.476744413008772     
  0.733156777915825       0.238061270918991      -0.450440906936303     
 -0.612371756683013      -0.303732682669965       0.237900274029763     
 -0.420472971794424       0.316273917424322       1.106069555472031E-002
  0.679702891275039      -0.442819643377293      -0.950084602562301     
  0.282371310465739       0.235743998955817       0.593995855052802     
  0.869068552063692       0.152981871739231       4.267984455375779E-002
  -1.07980784857591      -0.601926358411013       0.364574245262554     
  0.411030197984921       -1.43271196704978      -7.659533355799058E-003
 -0.618093915303771       -1.56324794751998       -1.33358000497392     
  -1.27315021237445      -0.607874243107542      -0.631047971056670     
  0.124367629751678       9.044584368567138E-002   2.17064320082238     
  -1.62857487269309      -0.412106736672294       0.285357878981356     
  9.109528734168867E-002 -0.264185256156069        1.56100336951744     
 -5.912824722406679E-002   1.67977930924818        1.13323539034484     
 -0.796292605860459      -0.545975143752649        1.76755513009853     
   1.16613118873846       0.968615133033910      -0.485157307823564     
 -0.323899740309674      -9.110074085574946E-003   1.34977541833685     
 -0.926644748647437      -0.706916023631720      -0.565844233785448     
 -0.997828545267970      -0.578109897250535       3.039858660033378E-002
   1.20843373038798       8.113538250141410E-002  0.101226270572301     
   1.15064344174598      -0.924748789523810      -0.965695106045024     
 -0.473764153489337      -0.972957824647844      -0.500665036038022     
   2.42327341133663       0.955882162414655      -0.695233909361223     
  0.158521427332124       0.691898874953175       -1.71782645484780     
  0.384563033066578       0.560835723836263       0.195651632123964     
 -0.141718317325804       0.783160920471206       0.469369834730764     
 -0.925339913942866       0.980798067515361      -0.486587079522884     
 -0.503854124148321       7.827036642242353E-002  0.720681079089889     
  7.663536631923822E-002 -0.239096340426955      -0.197932918715736     
  0.318366799382286      -0.134254226681917      -0.733866912490769     
  9.326791014841394E-002  0.986485151528374      -0.163443833352818     
 -0.260302169489582      -0.489990036220453       0.111441051020120     
  0.434884978388252       0.948980330832366      -0.254867770164192     
 -0.526334199216266       0.396077999997839      -0.153095854186305     
 -0.599481452504013        1.75561800552889       5.144074412195712E-002
  0.429847703933128       0.417793573649301      -0.737818950468400     
   1.57972348953242      -0.224426400448455      -0.585331540824714     
  5.112895134736959E-002 -0.902968231062499       0.177653580774513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.54145974267311        20.4104610477868        7.63479382900893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.08282473889559        3.48913569421989       -17.2964570797294     
**************************************************
     Configuration num.    473
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.460834397748669E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86101354733325       0.273569972059855      -2.878469977906165E-002
  9.765477158258030E-013   7.71308641591549      -0.212141670939090     
 -3.424528443133281E-012  8.462631430088772E-012   7.96028322653237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.69099922534941        6.30704890496094        4.47680231806743     
   7.57085692588387        6.65887819498807       0.401462471330942     
   3.67587493191086        2.27638453271856        4.47678839294631     
   7.59566007360881        2.67918327495520       0.475512061853846     
   7.66003898024124        2.65682225113572        4.27518030408976     
   3.83328933505152        2.56533837070904       0.412732199494853     
   7.68200917730917        6.56344076461885        4.11125363166576     
   3.59531709408578        6.50303842830494       0.331239340821183     
   1.78754245717420        4.35619434856980        2.30906150355621     
   5.65295258620036        4.58111561719075        6.43547541363666     
   5.68820945376366        4.46533767113871        2.30366290555204     
   1.65543557918029        4.31252150563401        6.36903010671254     
   1.69732272592209       0.549956825314460        2.60695372863774     
   5.80446614229081       0.744372182101221        6.37775266100809     
   5.66259152228314       0.580621746723991        2.46829395162970     
   1.63073034628661       0.562111990606522        6.40064080352747     
   1.77745392228564        4.53505442339430        4.29463011973266     
   6.04580014252006        4.66628630479827       0.409048508323541     
   5.44045093152897        4.22499985071206        4.47946661223528     
   1.68211572443203        4.05172392722533       0.396498473962660     
   3.73693856935741        4.71672203045024        1.95130870675122     
   7.48575502153435        3.99523687071059        6.30100330799317     
   7.60032776617013        4.54796121669607        2.58681080857241     
   3.72123586729557        4.81664743734251        6.32879302913299     
   6.17877846916120       0.742128454265426        4.37386405677240     
   1.78666010007984       0.939968797924633       0.378513378412553     
   1.45525468668906       0.361490284427313        4.63669071276410     
   5.39307530488777       0.537660972483350       0.350267110697717     
   7.57342877257332       0.977948687556308        2.26727543990919     
   3.80268020079073       0.451018805661238        6.41193035898649     
   3.76983936020394       0.513503252322437        2.69873009752168     
   7.61579676275145        1.26078349491987        6.63449049231808     
   5.74300285897737        6.45743968463870        2.45163800844795     
   1.36417163653840        6.32720427972732        6.61203111393062     
   5.57033689580938        2.55271137885325        2.32904639854786     
   1.85520452743933        2.52225848202638        5.89153939534960     
   1.92710646858988        2.44790021909156        2.48462417350686     
   5.28278003261716        2.77854704133524        6.40373432930694     
   6.08742721758398        6.47917486478380        6.30794272924462     
   1.62933270874283        6.32463240600342        2.03893532642870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.160511427024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156820537439657      -0.333509585732761      -0.724065544385340     
  4.480981845294435E-002 -0.201474991003577      -0.317411570283166     
  0.979911369420792        1.03128059812430      -0.337652736943221     
  0.410140632687251       0.686622431511445       0.573543953521187     
 -0.245027314108097       0.795926810754806       0.204794325252273     
 -0.882628483620819      -0.418441087123857       3.670484417316841E-002
 -2.657344038129366E-002  -1.11006654603281       0.666331662917968     
 -0.208808538614943       0.368164080849676      -0.455822031865712     
 -0.134700120201887       0.123372909869281       0.247187282486211     
   1.09173377683536       0.420883183389448      -0.960255778293166     
 -0.870879298514017        1.02638995071165        1.60650214924375     
 -0.175943059471395        1.86534910194000       0.168207117604345     
  0.633717934297929      -1.448463955505977E-002  -1.15295547413422     
  -1.30815157071844      -0.679450037565951       0.394955091458645     
  0.336318568220942        2.31462267890260      -0.456818257395616     
  0.694932546178023       0.751324141506394        4.41963734796380     
  0.331135135900081       0.741788837142643       0.427562873728115     
 -0.627934861882402      -3.279802148745489E-003 -0.148523904133123     
  4.157304930264635E-002  0.907039239566892       -1.82595695997661     
 -0.368358794518381       0.318900350900551       -1.17116641701208     
 -9.781039013931675E-002 -0.718330844797999       0.584013195924262     
   1.81862891814783        1.19231695943329      -9.886165377313333E-002
   1.06936553152916      -0.244147998690278       2.705803337454118E-002
  -1.52673346029232       0.151724700723193        1.13077265133253     
 -0.975793867217968       1.848202095147678E-002  0.761130451587384     
  0.656830369489018      -0.418692389613966       0.918790109332300     
  0.352993806728704      -0.789715502632710       -4.81976541720769     
  0.503574721614768       0.221317842881571        1.87231394057152     
   1.12376052801351      -0.715069312202904      -0.390448526505991     
  -1.32028974808197      -0.214577963923142       -1.28974902423735     
  -1.61159630667926      -0.512158010807136       0.361633531531995     
  0.503194489962621      -0.988884253595125      -0.799962715281657     
  0.266214210848061       -1.71602449863616      -6.430765473252928E-003
  0.240936538903866      -0.191685438859460      -0.462167692267884     
 -0.286070543173653       0.233441354431204      -0.321019272569203     
  0.303736171190564       -1.68343221117144       0.437102633801288     
 -2.944078871679470E-002  0.323065029118364       0.728894768651884     
 -0.405436795891028       -3.41433856842425       0.801401677481208     
 -0.111015880471775       0.818254258836416       -1.01334722194860     
 -0.345086190097881       5.407596859023354E-002  0.392514648188634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.64514823293903        11.6845929274976       -4.44630605852091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.5229645098585        22.1217934553203        2.72587471367256     
**************************************************
     Configuration num.    474
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.460834397748669E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85442424292264       0.272154548036290      -2.692352507675614E-002
  9.796032586362681E-013   7.70739550388588      -0.212674269048117     
 -3.429356646424975E-012  8.456439968520470E-012   7.96141336668969     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.68736044396269        6.30588989988196        4.50059361997375     
   7.57101228731848        6.67160869069775       0.410420932547412     
   3.68383055248794        2.27315088435329        4.45598158453370     
   7.58266806008872        2.66821643049923       0.477492886652081     
   7.64889321068985        2.66397023442782        4.28270372812279     
   3.83278385612365        2.56686498361403       0.393471058910638     
   7.67218892582382        6.57805428210135        4.12728765942269     
   3.59152656108656        6.51004037933976       0.328303971499349     
   1.80629054281839        4.36694733654970        2.30775681876304     
   5.62693738304565        4.58982964865506        6.44767724927325     
   5.68013351068666        4.45633095571268        2.29848539339707     
   1.64122492596105        4.31341490150809        6.37253373999324     
   1.70538604342980       0.544652880539884        2.61959342508726     
   5.79807683637065       0.737712072361054        6.38547332805572     
   5.66819532045816       0.600786352692389        2.45271802166553     
   1.63783288675361       0.555743775274574        6.42601478703356     
   1.79027705604196        4.57065059484119        4.31009814419970     
   6.09068205124545        4.62633741055553       0.417362989222380     
   5.37269594084122        4.28126260238087        4.43783443548284     
   1.66086394065978        4.04486236486801       0.359458769004380     
   3.72522062046825        4.69858291421495        1.95793735598163     
   7.45049802186398        3.93902487275653        6.29118663088475     
   7.56037526728523        4.57430791349312        2.56559912351711     
   3.65624622193863        4.78536423458528        6.35019854742481     
   6.20124730777975       0.714413372698699        4.34481564474225     
   1.80503592958451       0.898379494954565       0.354978050567894     
   1.45351722016092       0.367678714849885        4.59267797245430     
   5.36798544046022       0.556864194848801       0.371873073316265     
   7.55606687201292       0.981313585256847        2.31696629639336     
   3.78353212647269       0.457245279550829        6.43397630413960     
   3.76519595432706       0.530360137487605        2.67346241360718     
   7.61151755738962        1.23809338861509        6.63518727573356     
   5.74668059022512        6.41125335789828        2.44444845522282     
   1.43566011472820        6.32583284301339        6.58049194293530     
   5.59086083168082        2.53786866466487        2.34084489282148     
   1.82747460451879        2.49157929086570        5.84794676204734     
   1.94152529880742        2.48236810965732        2.50495739969939     
   5.26359889245085        2.77425254244912        6.40640042320070     
   6.09555959598696        6.46320105467452        6.32306296858818     
   1.62334020489819        6.31212136804039        2.03776445339469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.357354663396     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.151547256369014      -0.345514612452214      -0.736621828511161     
  7.674654306557316E-002 -0.333342258219053      -0.382871750351018     
  0.879630080733561        1.07289662901997      -0.129851613146307     
  0.527593811473127       0.592308962833025       0.536624591546422     
 -0.213954005148596       0.670360778429466       6.791432770461396E-002
 -0.945825807932704      -0.412200640663006       0.102770223753532     
  2.414735478065099E-002  -1.32264705985726       0.560458599680424     
 -0.174306763766766       0.304598659695611      -0.362973109065819     
 -0.633056854892354       0.114162659981000       0.225471922750600     
  0.985212334628258      -0.269134688294042       -1.17343494496022     
  -1.12556427485580       0.986217584768407        1.73178614636041     
 -7.548051022170255E-002   1.08888765846583      -0.382159146504291     
  0.585772357586440       0.385993959877840       -1.35813729782498     
  -1.38629237648344      -0.553977429439315       0.136714703299518     
 -8.754805311792067E-002  0.879140913673701      -0.149706605285601     
  0.480516636844755       0.642042520781868        1.92574798912704     
  0.128115379867664       0.585787588323868       4.398881026280790E-002
 -0.746073628295170       0.132044678906372      -0.406732184042126     
  7.645220034487632E-002  0.748178943088627       -1.23574070953884     
 -0.281687943340258       0.223807201084202      -0.431009709243524     
  8.355030980523863E-002 -0.634032234016454       0.381388517484889     
   1.81751488204402        1.66224796846718       7.908905631001249E-003
   1.79291861502051      -0.396507165853117       0.254186597628229     
 -0.829305502131422       0.200179153503120        1.11087132341730     
  -1.30797582435245       0.289273235444321        1.46507303298667     
  0.508459810537484      -0.111903258764488        1.45118918632236     
  0.566998742384038      -0.616022939293611       -2.89735525007978     
  0.672078846257104       0.160373763206916        1.46942582843418     
   1.77738184829100      -0.648865469870036      -0.818990119941921     
  -1.09184098842154      -0.231576177174890       -1.29862509129963     
  -1.50439631959511      -0.600962440746558       0.347279362786191     
  0.598958430537452       -1.05351785809111      -0.632966532980346     
  1.105404272178320E-002 -0.282694083344428      -0.193806076251304     
 -0.225212528671171      -0.296562318822744      -9.645572554176088E-002
 -0.428120062949939       0.474621561247370      -0.397737808954921     
  0.302157175236426      -0.829102211260979       0.757649098157584     
 -0.149930358601887      -0.523763111472663       0.595482267144102     
 -0.301438035233932       -3.10267016993629       0.503729378190914     
 -0.229176731894489       0.971511235272230      -0.895505606870420     
 -0.305134565616032       0.378582410492247       0.299925706089922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.24277508985730        10.3355304651206       -9.35137853619977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.3785307207072        21.0572208666839        2.78403010580163     
**************************************************
     Configuration num.    475
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.460834397748669E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84755517128441       0.269767520724205      -2.499505710348651E-002
  9.771183618230874E-013   7.70285737030200      -0.212684342502246     
 -3.434983473777070E-012  8.464500514252011E-012   7.96314775154250     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.68422638535923        6.30512340562333        4.52454410220534     
   7.57098284584701        6.68374384151219       0.420314920181289     
   3.69535609632355        2.27256594008043        4.43538195797981     
   7.57033562617943        2.65935245972149       0.481055622438159     
   7.63727428837996        2.67335929873668        4.29137047683533     
   3.83007811177055        2.56886173054121       0.374197705970191     
   7.66019655701660        6.58867786911174        4.14501820069976     
   3.58633016962638        6.51842270644709       0.324961968905179     
   1.82296299720227        4.37857779870717        2.30801643953035     
   5.60399645860426        4.59840056995981        6.45651355334325     
   5.66846368609311        4.44921921564822        2.29764224654829     
   1.62820383790608        4.31698445620528        6.37553472919915     
   1.71367076561330       0.540758346016198        2.62922086798420     
   5.78894867336260       0.730512875612357        6.39296188396149     
   5.67332059259780       0.624260029212173        2.43778512919933     
   1.64585373203994       0.550659245477784        6.45581678198345     
   1.80430269390599        4.61781871682723        4.32690962731096     
   6.12190683185102        4.58676074142725       0.418475829511557     
   5.30886340030326        4.34622881931179        4.38324548863653     
   1.63329031336355        4.03989035617447       0.318651731752027     
   3.71570171602535        4.66720723823965        1.96880826667907     
   7.44045257280894        3.90914618800740        6.28229013220101     
   7.54556518064585        4.59132372748615        2.55056649758761     
   3.57842760403866        4.76037538766391        6.38936163502348     
   6.20003358238334       0.691302174358119        4.33887277137867     
   1.82941711833455       0.855879681517507       0.350693600830415     
   1.45507021860869       0.364619672119202        4.51410990727482     
   5.35143907302532       0.575574387979117       0.411299433910468     
   7.56775866725285       0.972460330869005        2.35895952742256     
   3.74823958639669       0.455850040316970        6.43780892847269     
   3.73661038052526       0.536062970705560        2.65843643099259     
   7.61368972578292        1.20345525227989        6.62903857035824     
   5.74891780352257        6.35997960504200        2.43533601232510     
   1.50236024010755        6.32316250080320        6.54622532776941     
   5.60708009900558        2.52905118936777        2.34636976285965     
   1.80060572263297        2.44896407726678        5.81483680314189     
   1.95099546176742        2.50725885160311        2.53574673852132     
   5.24280905003007        2.71985368056158        6.42086707215175     
   6.10842911055289        6.45761533620297        6.32340807585172     
   1.61354435962420        6.30648026327466        2.04565802986789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.618738320733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.850470728470634E-002 -0.313793944600432      -0.774043463120326     
  6.794790454251748E-002 -0.519468446928381      -0.420110607214002     
  0.733587581718015        1.09879895303425       8.163750706220171E-002
  0.627209202358625       0.464011036151768       0.431478039954069     
 -0.179029254965976       0.489472583208738      -9.334025970075094E-002
  -1.04519863533772      -0.355670178009251       0.207239851113805     
  7.965483624714782E-002  -1.51820696735990       0.450258214204974     
 -0.114387503718803       0.196980579426399      -0.210023176231599     
  -1.10228432313389       3.593469824355976E-002  0.319269012937686     
  0.840918220365913       -1.37755196988414       -1.37630019926967     
  -1.05517009662782       0.910363487161116        1.65852748567034     
 -0.149325268496714       0.420153209077150       -1.02912634200911     
  0.578659134878261       0.645592295056582       -2.03086612534147     
  -1.49763329913028      -0.434230169047748       6.366574645669680E-002
 -0.526068343351805      -0.268626442250704       0.338704952499530     
  0.347347120472135       0.492223812888944      -0.613395929771513     
 -3.657266651799283E-002  0.338977457388740      -0.295183078717564     
 -0.858718819062747       0.293516911871509      -0.544826813394808     
  0.130316274282603       0.402437978925640      -0.464254986758438     
 -0.174905767274273       7.217614974255232E-002  0.432144512288825     
  0.261552811982974      -0.475733171932730       9.586639464649653E-002
   1.39783071633522        1.98863758265413       0.121543078505601     
   1.99841657844983      -0.543113212773657       0.384474454157686     
  0.353331378277893       0.112234662779543        1.00378151169480     
  -1.49396487736230       0.557613393227351        1.76198438555795     
  0.330474852317156       0.131835164152595        1.80142141673681     
  0.713900780994709      -0.492328370947619      -0.344612027693822     
  0.725898631989184       5.436524477505358E-002  0.717673864497663     
   1.65889800345661      -0.551888299125275       -1.06963995772453     
 -0.595237756654696      -0.260270441268809       -1.12111733069491     
 -0.847359625333833      -0.661317860238865       0.273928583366482     
  0.479162668142536       -1.02346760517167      -0.332069765793786     
 -0.201701638369493        1.08990161599556      -0.354725734138251     
 -0.648614477793302      -0.302868926618525       0.261446347965412     
 -0.463246348067676       0.559426908214059      -0.395978952196327     
  0.393565243084416       5.651423823409658E-002   1.06481748177873     
 -0.223718177224383      -0.972467463137945       0.430662874945244     
  1.343361228756869E-002  -1.71154014803351       0.104857423591807     
 -0.376693644382820       0.824361935812465      -0.675358237086493     
 -0.229046904771487       0.548379053872941       0.142186116204019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.40777475620519        7.07136206403956       -10.4919581322942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.3006759050381        19.6261313974143        2.49336878151319     
**************************************************
     Configuration num.    476
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.460834397748669E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84207269619101       0.266626140671240      -2.399393747778561E-002
  9.773903208405200E-013   7.69771627084651      -0.211992310094645     
 -3.432802061405875E-012  8.468916187805245E-012   7.96638494830449     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.68332213855123        6.30361482928212        4.54773309099839     
   7.57198929707055        6.69350640033019       0.428137089127349     
   3.71203584511334        2.27559605338666        4.41353796793688     
   7.55868740685012        2.65155653209635       0.487029304484474     
   7.62668118654489        2.68224997018229        4.30007283056803     
   3.82504708479253        2.56890527209792       0.354645420853728     
   7.64792251776271        6.59461659745855        4.16405332303159     
   3.58121719198377        6.52453574715877       0.322467603393125     
   1.83747861020133        4.39089498111706        2.31028479243114     
   5.58497824747580        4.60189766696727        6.46159282723739     
   5.65569371373660        4.44355002691618        2.30218031244623     
   1.61629367426756        4.32084592872174        6.37795931690815     
   1.72275290776527       0.539541352469566        2.63291706630145     
   5.77739056330801       0.722369836899770        6.40102511147410     
   5.67848466291435       0.648345944577143        2.42249964673458     
   1.65636183064353       0.545729248598291        6.48513239317518     
   1.81920261600100        4.67019907420125        4.33911035980699     
   6.14389424492760        4.55380707541587       0.411961652575827     
   5.24883665557921        4.41607157887494        4.32536109132177     
   1.60270469911254        4.03687751388669       0.285465823544090     
   3.71027110218904        4.62754221968346        1.97937963296652     
   7.45166240721597        3.90830911139703        6.28026516945982     
   7.56266359807080        4.60107554551778        2.54125004133890     
   3.50526165020473        4.73953956608304        6.44634805335945     
   6.17794358926429       0.677592483533214        4.36014038529654     
   1.85698442795208       0.817637155211381       0.369211149213676     
   1.46557529245168       0.352282279211745        4.43496281316995     
   5.34637845142932       0.587737930928389       0.458785809864838     
   7.60643356635591       0.954101912496232        2.38185186634766     
   3.70948547883304       0.450787100931629        6.42450227633191     
   3.69820218169732       0.535622722319523        2.64532470149215     
   7.62060538268406        1.15530208674420        6.61958246078340     
   5.75235708233912        6.32387587291463        2.41762481115724     
   1.56013375712604        6.31693070799079        6.51347355732311     
   5.61741638984045        2.52744044945799        2.34706297638923     
   1.77905678954126        2.40698856836416        5.80067538447593     
   1.96019183118217        2.51638589602554        2.57173157890208     
   5.21939714045492        2.63496631086260        6.44253628667964     
   6.12300988765826        6.46613521410384        6.31266454288744     
   1.60037615343593        6.30453371008935        2.05696488289237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.584985579888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.677323616575977E-003 -0.214318735567520      -0.805238349293421     
  2.456296793344917E-002 -0.715977603699726      -0.459315149879007     
  0.562479974885618        1.08118336309937       0.281208752589202     
  0.719710523301311       0.329619294158176       0.256597958162391     
 -0.138358041827374       0.309846386478562      -0.217699611135738     
  -1.17253908321167      -0.281408761933559       0.373437299870463     
  8.887330432615068E-002  -1.61536662757462       0.322945261821560     
 -2.624668381826998E-002  9.361688685641739E-002 -5.706045435771933E-002
  -1.53488866709176      -0.204047575334140       0.501886887026833     
  0.849369193865437       -2.00084972909936       -1.40497840159451     
 -0.641784914508566       0.896521763133467        1.26323913841510     
 -0.436803222456194      -8.254252766129689E-003  -1.50183535245120     
  0.649451224697627       0.806156545847689       -3.16367396603753     
  -1.44485255580367      -0.452103294603456       6.895435004250200E-002
 -0.624858893812164      -0.994737476274536        1.09132310390263     
  0.289565439966610       0.404434472244517       -1.93775999190535     
 -0.148217340898015       4.443244629234495E-002 -0.510878337201872     
 -0.996164604939077       0.430831092205061      -0.492192670039800     
  0.247674925128050      -7.245093549333299E-002  0.298510954109361     
 -0.101697135570716      -8.652790822237238E-002   1.17750807300327     
  0.447018570922765      -0.306626222694547      -0.183184200644339     
  0.800250730975914        2.05278930584377       8.419656294469909E-002
   1.61566779754437      -0.660935384306745       0.417487701321500     
   1.70164539995022      -1.036717521063851E-002  0.786075721254058     
  -1.48057145786979       0.761606605366603        1.53523720502380     
  0.146947580595428       0.262205517377944        1.73231397905579     
  0.627368323052130      -0.463148129322548        1.95389513482212     
  0.604219670137135      -5.461239680453681E-002 -0.241671947009868     
  0.716363398734346      -0.412986748912041       -1.04932057424258     
 -1.218128165787784E-002 -0.294918294165159      -0.799822661991863     
  0.119461318376418      -0.670997057562877       0.167670981246630     
  0.196257923975037      -0.867238425632453       7.934521244204561E-003
 -0.304328402951922        1.95360277168727      -0.442987637099003     
 -0.965533298932822      -0.202376873013224       0.538871578900933     
 -0.387015788388786       0.583107273352108      -0.316899025736228     
  0.559280258283194       0.694229479841876        1.16134721334885     
 -0.289078423117610      -0.932392395588085       0.266357912164054     
  0.355491947914372      -6.536438984295530E-002 -0.284224244763187     
 -0.525419827890300       0.297135011685375      -0.402901787648744     
 -7.914007674644485E-002  0.587212613794593      -1.713074345279144E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.72947291858321        8.60520557130189       -4.25149263514977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.1952184928916        18.3143586808718        2.11553736260774     
**************************************************
     Configuration num.    477
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.460834397748669E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83788899715134       0.262675798722622      -2.148035006582731E-002
  9.785257623743025E-013   7.69068805695446      -0.210494371519360     
 -3.437385779683469E-012  8.471566753317384E-012   7.96997758920347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.68333098704722        6.29907965019814        4.57009756781296     
   7.57436582293345        6.69782806015053       0.436498081618574     
   3.73069577589445        2.28164645811686        4.39270393688705     
   7.54986930977294        2.64532471499185       0.496675123519253     
   7.61806926154941        2.69116102944646        4.31023779133575     
   3.81889800875225        2.56933642133778       0.336930879516013     
   7.63821136569645        6.59144866835835        4.18626951995706     
   3.57757080611247        6.52856996841220       0.321556320443527     
   1.84861953048321        4.40084827690939        2.31407340342760     
   5.56923052794524        4.59905638895556        6.46294204450350     
   5.64262677866544        4.43823640892375        2.31218820157369     
   1.60440955795265        4.32272013318604        6.37813626821039     
   1.73246930644507       0.540383350347449        2.63091192106331     
   5.76419696947701       0.712337695765231        6.41319757411218     
   5.68427089825254       0.668343824958754        2.40995866108817     
   1.66945001502438       0.541680113559394        6.51243404547279     
   1.83211983020241        4.72288648888680        4.34618809133672     
   6.15219244156788        4.53092202389649       0.399708629999009     
   5.19282474697931        4.47789802771715        4.27777718613886     
   1.57226000180418        4.02850199083618       0.267829141584414     
   3.71323763431026        4.57960070465781        1.98476261130330     
   7.47722305792015        3.93760116995405        6.28064379827646     
   7.60583843355192        4.59640563040075        2.54220616392967     
   3.45439505706852        4.71609496837648        6.51704942591706     
   6.13630555415241       0.671689937934700        4.40559848070540     
   1.88767083797189       0.783000560639893       0.411539210728747     
   1.48464900338416       0.332606214842026        4.38335799369194     
   5.34767869761420       0.595496530983275       0.501554046085703     
   7.65676860404398       0.928502349812199        2.39253678809306     
   3.67875508442259       0.438763788570778        6.39863591305168     
   3.66355125231972       0.528959910523473        2.64116755836028     
   7.62418865237048        1.09819317698184        6.60822737711607     
   5.75383040696607        6.31438046489458        2.39573969970234     
   1.60896528419177        6.30663044809237        6.48424675098235     
   5.61985350891347        2.53361452387332        2.34400967511907     
   1.76389951394920        2.37863186338547        5.80360441587891     
   1.96723051045743        2.51184071628758        2.61359810002742     
   5.19788751629646        2.55058953543259        6.46532064843812     
   6.13698677143065        6.47543296998043        6.29788243801148     
   1.58828837898164        6.30863046467891        2.06745094185644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.318740103790     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146066991671859      -3.162010618191866E-002 -0.852231975968383     
 -1.540648565864673E-002 -0.912079274805210      -0.503656366777201     
  0.381553765414524        1.01861367566682       0.436964952073546     
  0.791256275851653       0.248462881120409       5.988907516852497E-002
 -6.937741790020595E-002  0.118709504963691      -0.267404437442850     
  -1.33557059032015      -0.180977766929244       0.581715315703723     
  6.266038579474462E-002  -1.53093880285181       0.178950437364087     
  6.392302472033552E-002 -3.466369796847629E-002  9.769711964388973E-002
  -1.80354996236629      -0.444218783092184       0.701957933094268     
  0.963764582732856       -1.99075572039024       -1.27438391008611     
 -9.287894469227168E-002   1.13983204188233       0.655210677969731     
 -0.650638314321121      -0.187853883570247       -1.68028185991767     
  0.788942067738281       0.903322769773969       -4.05082830656212     
  -1.22732999978849      -0.722289902072491       0.130159133963049     
 -0.532145767447615       -1.43026444814789        2.00354054973584     
  0.198629851712655       0.395564805497272       -2.18332889991899     
 -0.208174966025864      -0.263792112575131      -0.580540139892948     
  -1.07398729858541       0.501605149664870      -0.253476958393610     
  0.446201656540528      -0.569188006127024       0.918271058385175     
 -6.253575631811809E-002 -0.170242708054932        1.61751281645113     
  0.497766822942377      -0.127516692800677      -0.390870389737025     
  0.178941206442181        1.82006350453832      -7.170609461084326E-002
  0.837895775966653      -0.699356083148932       0.367786349297566     
   2.77116475999486      -0.139970172698557       0.474106050299472     
  -1.26756129251233       0.870096919808041       0.896583287050438     
 -3.317698610817716E-002  0.326500138937604        1.21858303044791     
  0.418581590090137      -0.476362093747486        3.49466213748483     
  0.433970103425782      -0.156145978919677       -1.17211728401993     
 -0.717341036284941      -0.197948285553795      -0.957557733764293     
  0.474769771359661      -0.256412198991417      -0.437287074603288     
   1.18433607928579      -0.645005837520026       9.105880566238694E-002
 -2.632252970804116E-003 -0.599966303733167       0.305935316623031     
 -0.257646942430550        2.09810587911963      -0.475196139676535     
  -1.17669490012143      -2.195198246048629E-002  0.719948590179973     
 -0.232056231504750       0.524874725770957      -0.170699734258500     
  0.707269032581875       0.991338929090404        1.13077509532248     
 -0.332436716526348      -0.592285796060321       0.118004191042413     
  0.560375347189520        1.37981713200298      -0.591454910180521     
 -0.648961311845424      -0.340480863258732      -0.107957944724997     
  0.127203313698149       0.387722236718012      -0.173899293956166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7595297471984        17.2989171090556        3.86218844280800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.2210233945324        18.2201585266106        1.39527760396821     
**************************************************
     Configuration num.    478
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.493355370301327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00598952382829       0.121857049537968       0.172123806174962     
  1.328558934512765E-012   7.98558309553149       8.370397224481269E-002
 -4.448857399871978E-012  9.620066462416738E-012   7.83457055507611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21664293103669        7.31512469868795        4.78440879927336     
  3.369620261594876E-002   7.18604807982654       0.955616012832705     
   4.16362876461275        3.39261365858630        4.62745468521283     
  0.134386057273891        3.28655091980542       0.699028005625768     
  2.493529637156968E-002   3.28895427855444        4.86647185108677     
   3.98528354273003        3.55552633664494       0.806576249484289     
  0.152878941949686        7.45309728374459        4.84049983600398     
   4.17935153560372        7.40657823713107       0.715946666562358     
   2.19993454638464        5.43710965194387        2.81913018955927     
   5.98826681622889        5.58587655232380        6.84712693663662     
   6.24547272403174        5.34678081124292        2.98765285134704     
   2.04571842049477        5.38780768415851        6.80357318586250     
   2.16726671068275        1.46686875137740        2.81626113250063     
   6.07096624474370        1.53335489694305        6.89099381070868     
   6.11015792362029        1.47907778731653        2.94726176716995     
   2.13821930065570        1.37244044669822        6.71270449527396     
   1.66171338336310        5.19724912548007        4.78155283978118     
   5.92739350107124        5.63225653553156        1.02150786023082     
   6.32048903013540        5.45160396007619        5.05265917031220     
   2.43703566264764        5.64292341890150       0.860326151745511     
   4.12136090789699        5.62196149696423        3.11970148283864     
  1.512371215646857E-002   5.51053800271448        7.01984806285605     
  0.328402565476974        5.20345598925901        2.37057624481138     
   4.08748230475696        5.41056721832082        6.80647979373360     
   6.00270549107616        1.54556271184371        4.91281458468597     
   1.78102004268067        1.17731088174625       0.917783134394975     
   2.18204411139396        1.52212388050264        4.77216117416191     
   6.42168565332730        1.37329345826740        1.01683462973332     
  5.472202213443823E-002   1.66802764780693        3.12776159752464     
   4.06713323484899        1.32670752323671        6.78063129491084     
   4.14085034092981        1.06311522931903        2.49291746871732     
  0.121565988941773        1.48584841127877        6.61383671276227     
   6.55235959881809        7.43546600688686        3.00791810145973     
   2.23415912115987        7.33320314683283        6.52545448399493     
   5.73075547099659        3.22683492935811        2.76367859908947     
   2.05970503974157        3.40332408918747        6.90696762413978     
   2.44375103861154        3.33793918788063        2.45615501774158     
   6.01079611648720        3.60604806182835        6.83547990385968     
   6.16561213661439        7.59499567252373        6.80988347056512     
   2.09103611850663        7.32494682025848        3.20372204679819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.331721990369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.291739404374473       0.843098085103631       2.999234355090367E-002
  0.325840027355054       0.810791445687531      -0.374501252958979     
 -0.535262413435161       0.123088921355632       0.797444452051715     
 -0.268900207347728      -0.148830615488786       0.458729100745532     
  0.253956017628924       0.415839235981806       0.237296162653775     
   1.31052944242538      -0.164633693053686      -0.744938396419549     
  6.529614537824309E-002 -7.706087607573121E-002  4.894474727180669E-002
 -0.402858982179401       0.320108583209478       0.827834396223112     
  -1.03838127870393      -0.364539454290900       0.302609574491290     
   2.14741755419589       -1.07268946346157        1.92374069825470     
 -0.508721100005542        1.10704752872149      -0.632192971938026     
 -4.222005757162178E-002  0.587955022060982       -1.35100523227491     
 -0.584433334725360       -1.91239932506646      -0.426120673801353     
  0.293897741178853       3.501384390305813E-002 -0.189044941187287     
  0.868673253751340       -3.29766968250927      -0.733902810949681     
  -1.07218384814148       1.262382661359739E-002  0.334245593107509     
  0.645620630182309      -0.296045001395938      -8.011474124695929E-002
 -3.870019471622168E-002 -0.443229163429287       0.276588206312724     
 -2.762412620027204E-002  4.098739679787060E-002  -2.97542451543323     
 -9.049006580370703E-002 -0.165398272430056       0.900178415421539     
   1.08723371804839      -0.794138954639003       0.333657343865678     
  0.649032452585916      -0.395682728188763      -0.167176882679476     
  -1.46821365527426      -0.647713460875934       0.562976605951386     
 -0.718826991774010       6.427728438035482E-003  -1.02085162072887     
 -0.484842900902896       0.202022096458335      -0.284453018660556     
  0.608106788462616       1.053203809509979E-002 -0.692715840730859     
  0.493466648682785       0.472977778177403      -7.407334591270685E-002
 -0.323133865239840       0.277133607822692      -0.519883455268089     
  0.733557208632095      -8.737133531401077E-002 -0.491821928341566     
  0.899937894036768       0.445550327692335       0.689522390623859     
 -7.450553420636234E-002  0.403060632582951       0.699926740210232     
 -0.511416787660505      -5.940433420977305E-002 -0.253775954275720     
 -0.435812559285034      -0.436864039841120       0.945734010405469     
 -0.272340881763647       0.520032832746299       6.888701880914183E-002
 -0.232217787834982        4.08857885704859      -2.945873134762171E-002
  5.841990322353561E-002 -0.253243331096468       0.185779475628092     
 -0.586511308423933        1.00933833393819        1.19878254791483     
  0.186382283684511      -0.878966367162274       0.318548530210416     
 -0.162554057987921      -0.972814944351862       6.586954514487091E-004
 -0.454276738976709       0.735157749734234      -0.103931861037467     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -71.9527958945453       -56.8948414453327       -57.3151365305213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4535545103397       -3.98846952254793       -22.3567079588658     
**************************************************
     Configuration num.    479
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.493355370301327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00602580136509       0.137111443494924       0.173173497254504     
  1.334548248530425E-012   7.99125789462080       7.247192344892914E-002
 -4.441113496835922E-012  9.620175433203753E-012   7.83012594454138     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20132284842725        7.32748769657909        4.77000894765233     
  5.760585597228458E-002   7.18657412169144       0.948958767290322     
   4.17107202467582        3.40673771776813        4.61787760547351     
  0.159399220936266        3.28596368078326       0.702661754992596     
  2.162331341588748E-002   3.31601442598412        4.86026657807267     
   3.98471114176767        3.58351357167541       0.784684821286735     
  0.143734599992119        7.45626038421796        4.82211148928165     
   4.16867038040902        7.41652372682313       0.706063988052724     
   2.17975488930938        5.46776878285958        2.81429676540039     
   5.96568716057915        5.59985707990239        6.85640907541951     
   6.24587259767939        5.34771416782997        2.99240811079602     
   2.01913798223255        5.39663132197504        6.78159321429848     
   2.14653768269033        1.46130833450561        2.82530293146577     
   6.06517167971619        1.54998316744056        6.88115397185707     
   6.10849952957286        1.47297662533018        2.94813358616488     
   2.13476049297217        1.35945154806243        6.68596961645688     
   1.61658718492910        5.20233174856265        4.76116428981387     
   5.96194094235129        5.65124259713953        1.00759444132565     
   6.29780394043000        5.43769685802305        5.05425049500631     
   2.44810282939138        5.61280689172757       0.860945328257026     
   4.12886442015310        5.62515563145461        3.12829564602832     
  4.044823846812346E-002   5.47639154283956        7.02801994635677     
  0.333759446697563        5.22519565822069        2.38570227732674     
   4.09076601599686        5.45504522312188        6.82205422530007     
   6.03213042335265        1.58420755652687        4.93093796831740     
   1.76887686236992        1.18905514962338       0.954719659468054     
   2.20478854170651        1.52769329780164        4.79905280962093     
   6.40252584319023        1.41772263720635        1.03271902602595     
  5.504988222861140E-002   1.69548585252217        3.12126223012782     
   4.04199875657031        1.33795796163002        6.75707819044127     
   4.13663424116375        1.08874246818176        2.45630810885373     
  0.140981884717090        1.50339683300272        6.59075115721877     
   6.54349181292741        7.47873594275052        2.97695445320321     
   2.21870221954031        7.34310467066001        6.51731784681683     
   5.70805218910890        3.21107480265149        2.73179442544105     
   2.08747958062332        3.40823888582859        6.88838790572632     
   2.43943649470966        3.36576494272451        2.44986551955092     
   6.06279047160906        3.62702266043867        6.86341036039190     
   6.18189103437798        7.59266448100435        6.82009235212992     
   2.08120331992069        7.32386563906926        3.16033503014855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.033071328977     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.206751427226918       0.823149195012148       4.562805775014189E-002
  0.126715600123069       0.835569985353771      -0.446222586655469     
 -0.580564682674253       0.137422312989486       0.669433809535930     
 -0.326142288876527      -0.150586238505852       0.448131383252953     
  0.201047422702456       0.288792037796624       0.299121518733391     
   1.22482191403273      -0.358459647317427      -0.488948149760046     
 -3.616680200867944E-002 -6.906658045172923E-002  8.042742608239656E-002
 -0.354864830730215       0.383717152718400       0.861265923895348     
 -0.485655594176611       -1.21303975670602       0.192760945610875     
   2.70486217050298       -1.19415311313799        1.57030043166742     
 -0.598620720163615        1.20611244601206      -0.857504651431673     
  0.358709293758647       0.375259958594737       -1.13500141294221     
 -0.185830684191713       -1.16195793325146      -0.344759181035534     
  0.281993213411448      -5.359638341375783E-002  0.176596561949337     
  0.782075667586068       -2.79008618525429      -0.641660592586834     
  -1.24879613776592       0.365562267502803       0.817577193051949     
  0.764716935270604      -6.161972189052456E-002  3.695843612560489E-002
 -0.119709450066394      -0.396317236611798       0.548456452936324     
 -4.144944481001927E-002  0.175630948333452       -2.84952463285101     
 -0.186561163331423       0.104014265456013       0.748538625070134     
  0.848872471595188      -0.769799470356803       0.286756451726332     
  0.375895086914856      -0.258009141711244      -0.177376738638788     
  -1.73464418759766      -0.697409682248385       0.429148444663655     
 -0.984086702817774      -5.087208156395451E-002  -1.11958739451123     
 -0.516048618286131       2.648333214163742E-002 -0.593914592628960     
  0.533902455455447      -0.104873287510129       -1.11240034792646     
  0.393156125068710       0.339644613671025      -0.811474703867474     
 -0.176077059350156      -4.222692720719816E-003 -0.916175652193918     
  0.698642209759358      -0.219782316984762      -0.399844321623391     
   1.55187039147662       0.341782126843910       0.798490803601699     
 -0.188791684167856       0.213530184603484       0.908463920390171     
 -0.795933910654365      -0.143346864388540      -9.822353833246177E-002
 -0.317478716598810      -0.703978416727952        1.07300125945373     
 -0.344891847738442       0.433902051687525       4.558898974266713E-002
 -0.228870679268097        4.32899692850950       0.163716515313739     
  5.056164388932880E-002 -0.267115986716546       0.126768831296731     
 -0.627582899161869       0.485253001564433        1.30735623375245     
  7.470153412958024E-003 -0.933146303421879       0.302321079903820     
 -0.163223866538769      -0.565895239208508      -9.271191279509863E-002
 -0.454602918345840        1.29808562133538       0.143113378009215     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.3169917266831       -53.0509506885394       -56.7863244333869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9820374845801       -1.66100634542539       -20.9450269114319     
**************************************************
     Configuration num.    480
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.493355370301327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80927556786804       4.482333281523859E-003 -0.149561734353851     
  8.500269867349437E-013   7.89127951458082      -7.781998298492773E-002
 -6.315485292939652E-012  1.182331881910691E-011   7.90270647670517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.83440587239088        7.48523602164435        4.55169268433279     
   7.72147363187890        7.25714516368605       0.549140370002534     
   3.92987382545389        3.33201599726779        4.44232799208391     
   7.44722994591665        3.41891914004759       0.609049169981249     
  0.100074221047139        3.39358929575868        4.80639279809769     
   3.69947973306183        3.28307099150427       0.672256470344431     
   7.79153458270992        7.41834544372397        4.50269587588425     
   3.74926881891010        7.10276983398318       0.932995945868842     
   1.76064663823034        5.27617934207518        2.63380097366021     
   5.78880431743852        5.46266658524915        6.44171762389339     
   5.75190253661973        5.42379106258998        2.55439638631091     
   1.92441427514268        5.36204504536879        6.62144610208262     
   1.78655675006090        1.49458059451302        2.70133644629000     
   5.71839096067737        1.56961353301043        6.50436836732578     
   5.72824127580224        1.47162883272719        2.54623749582001     
   1.92328709720372        1.39209278637223        6.73220592491370     
   1.87126590794615        5.05984619818665        4.68329023495381     
   5.86661636125179        5.35223425961984       0.571245455475734     
   5.55453443200057        5.45692843703003        4.56464103755140     
   1.84907730230104        5.50460478492180       0.705038148068977     
   3.90065022616484        4.97414011956547        2.39311028782965     
   7.68925979807712        5.80572140900213        6.41104823982873     
   7.68813178164872        5.69152510460533        2.66581644204868     
   3.81159824480786        5.10899708782741        6.80965307561904     
   6.10911672331764        1.46543581111572        4.64791324066834     
   2.50947155714448        1.20728841562034       0.686270625696139     
   1.44426480221403        1.43863241218236        4.56022849458812     
   5.21198314048767        1.34133810034796       0.619618318005068     
   7.68296099115476        1.34244971854214        2.32246220356430     
   3.85160805080840        1.62117507922816        6.13388620338748     
   3.83904504075993        1.58865203149554        2.94166378192280     
   7.75308243468466        1.21555674037838        6.88191835054591     
   5.56174788672611        7.39517086023266        2.77265013531338     
   2.16997299345962        7.22759311854996        6.30500345791262     
   6.13365862886660        3.50732432087776        2.65786680188320     
   1.64552253710114        3.38351498904618        6.75580687942634     
   1.47896369520791        3.34509038368330        2.47247711872802     
   5.91288664336136        3.48891122967267        6.34294211301654     
   5.51401099832306        7.48194495025449        6.58618371546112     
   1.90456420425075        7.30017626101598        2.81499268849294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.090564963401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.178133418331617E-002 -0.227389917611308       0.153895752125443     
 -0.169580750678705       0.237810879821991       0.127475469501213     
  8.646947973272046E-002   1.59494742970158       0.864735763845008     
  0.708399888001762      -0.242137095816638      -0.396574285437322     
  -1.14810573587699       1.818246171047664E-002 -0.434713662257348     
  4.778561822113464E-002  0.507870768362600      -0.461745812215795     
 -0.330012741660399      -1.855606825605877E-002 -2.911759432847259E-002
  0.584145222432877       0.273154549458097       -1.04928425663156     
  0.882012513608193       0.615197884108736       0.868399023665817     
  -1.43972318372137       0.244354443031244        1.16211068756196     
   1.01486562554184      -0.373813031734803       0.958622570958682     
 -0.626244590546349      -0.340305184027090      -5.645805184860452E-002
  0.843721269030442       -1.63037099285141       -1.62452669021946     
  0.700190463997077       -2.01741348663702        1.81065544654752     
  0.728939237436690      -0.220389813213668       0.629210127351984     
  5.173606497418584E-002 -0.465414842828222       -1.37224701216553     
  0.597428309273417      -1.671091715893826E-003 -0.942494248163238     
  0.360976361123382       0.283485685426255       0.157460855953209     
 -7.232183824706943E-002  0.215528017644045      -0.987819204084032     
 -0.681460635108171       0.154415281257061      -0.327208948107365     
  -1.96028216525690       0.229102655234875       0.548680120987623     
  0.883430212246978      -0.521533776192843      -0.190378243129745     
  2.952879894925095E-002  3.432174098366876E-002 -0.137286410910153     
  0.500254352174303      -0.187712648755665      -0.334446092682541     
  0.176191631425751       1.696940213973762E-002  -1.47905829582593     
  -1.73261548790285       0.256486441631718       0.363955255018168     
  0.683386192323256       0.330779237706183        2.00439782283082     
   1.37663306670482       0.885219327224350       0.187863130393181     
 -0.402579336520035      -0.444445625867935      -0.787736995420583     
  -1.22848520603386       0.226500532398440       0.150150372405942     
  -1.15600723815852      -0.234829454563323      -0.276462196132749     
 -9.163159212603786E-002  0.443097445566489       0.222502082056043     
 -7.447912794913483E-002  0.106933836266662      -0.844466259531416     
 -0.406620537452444        1.56290008709645       0.677580684979103     
 -0.499381491145724       -1.10367406201885      -0.100711601516701     
 -5.049835258776583E-002 -0.465287382724277       0.796046855224590     
  0.507150645805607       0.786790980854473      -0.134926407424516     
  0.428413252144615       0.305722395595439       0.619393056390219     
  0.126978609576295      -0.961364896502815      -0.227459196543455     
  0.692185707605053       0.125208528772108      -0.108504866477594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4456486924717       -22.7996266296271       -26.2135012127381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.82763767912625        5.54058845015006        8.04568982320801     
**************************************************
     Configuration num.    481
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.493355370301327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80667796004761       1.036428889946436E-002 -0.153225605821043     
  8.385164481386251E-013   7.88916835347255      -6.436196797533933E-002
 -6.319051470627371E-012  1.183440519722363E-011   7.90877827462681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.84500634606088        7.46885091936475        4.58063055946131     
   7.73625781568321        7.25485440201886       0.573157496954775     
   3.91932582602150        3.35085547255312        4.42678856209793     
   7.42773329473103        3.44872810059104       0.611453477511381     
  9.021911317441629E-002   3.35929572305388        4.82212603378244     
   3.70913330505327        3.28643165711629       0.690601076463340     
   7.79187755675737        7.42035673347227        4.51302198744537     
   3.73360826177534        7.10595978170279       0.936458782733085     
   1.74742881058331        5.25095436444158        2.63119123733198     
   5.77928081140898        5.47555887824524        6.45176855789729     
   5.73121256266675        5.42254344154977        2.55549855003297     
   1.92975704429731        5.36360900898460        6.64036604585101     
   1.78154928351218        1.49608454891815        2.71562026980509     
   5.71031124015977        1.55221239103644        6.50839111010360     
   5.74262632241202        1.48901220271193        2.53195642064297     
   1.92840576216294        1.39141691017190        6.73946373310777     
   1.83683559384950        5.04592273801032        4.69162097073873     
   5.79826739323478        5.37480961255184       0.590883772930800     
   5.60678748467215        5.45065461728687        4.57842669294934     
   1.84345029583660        5.48558242932111       0.727977926484221     
   3.91068178427885        4.97843174452954        2.39632304793407     
   7.72719869535916        5.77329995797862        6.41921154719811     
   7.69404159512651        5.69302948301271        2.68613423445176     
   3.81785075338836        5.11860190788487        6.77265852999519     
   6.12829331484690        1.50801116562305        4.63928321473972     
   2.55235748742715        1.21822215236181       0.701555938024893     
   1.45582050058330        1.45111860346872        4.57903317180726     
   5.21853765119563        1.39102786432779       0.589799210177441     
   7.66249622426002        1.36843876041468        2.35323140478436     
   3.83823848255910        1.65700371192630        6.10350741521059     
   3.81406071040736        1.57218604571015        2.96904817313732     
   7.76388570520992        1.19981915798611        6.86086863504575     
   5.54531367959143        7.44449465757774        2.82570117147457     
   2.19842832261720        7.22938885268862        6.34732315952582     
   6.10240220519737        3.55326103198215        2.66922266887158     
   1.62990298839326        3.39091237985854        6.74368547516068     
   1.47560138407670        3.32514092590343        2.43706396502488     
   5.97272618793366        3.45128216029370        6.31515558713156     
   5.51496700341760        7.48860006871520        6.63696644997058     
   1.94507859767526        7.30380736197554        2.80690969928546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.772207005659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.032338768146959E-002 -8.946388671612419E-002  5.704682654099640E-002
 -0.210679842555122       0.283677465124648      -5.426647559606541E-003
  0.184030862271862        1.47901316576880       0.928234432006228     
  0.676138055298767      -0.279555174595647      -0.547270074728039     
  -1.19431807329348       0.288667598492020      -0.418718827910716     
 -7.138812517425833E-002  0.611678980782609      -0.623954202975055     
 -0.297664349979113      -4.975487372347892E-002  1.216192392581029E-002
  0.698837017890632       0.278842446445242      -0.905543445395470     
   1.03341908252580       0.888971858195238        1.28892092876166     
 -0.947001400887022      -8.418740857561792E-002   1.27458109347889     
   1.69425360315067       0.627149666369761        1.34242752125767     
 -0.757068063617943      -0.624941003480749      -0.330554481166857     
  0.970363947553718       -1.88995086094990       -1.59919540757094     
  0.559325047363701       -1.80754517469452        1.36782775744003     
 -0.303255304307092      -0.130492341873357       0.927780532369259     
  0.273886705231438      -0.298285383878721       -1.21105399345107     
  0.785578150540193       0.128054534396939      -0.849930592584665     
  0.630345924217867       0.229873055204203      -0.112036647716194     
 -0.173916413983785       0.321086846661877       -1.12861427672011     
 -0.565882913653708       0.216557972140076      -0.836511844741104     
  -2.55580035959252       0.165596924064192       0.619094988502473     
  0.173560278692512      -0.307812828302272       8.569737855806703E-002
 -0.303890048767921       0.110657059286373      -0.369728157669001     
  0.591700521690230      -0.319548894422583      -0.241397666869297     
  3.899110366756598E-002 -0.267358792040772       -1.31841894503863     
  -2.10890498020809       0.334256551456306       2.525976700548321E-002
  0.677592849417072       7.753477273190824E-002   1.83714100199558     
   1.46592937822076       0.760824471974230       0.486039935048184     
 -1.435817153460176E-002 -0.510011897557977      -0.934778344009456     
 -0.858654131636350       2.287193268181486E-002  0.425009553647144     
 -0.627754912417994      -8.780979867464547E-002 -0.465740293033774     
 -0.168261442113925       0.353124566408259       0.408761315835801     
  0.156995164462503      -0.562383983820959       -1.07711286771638     
 -0.444188923834398        1.58868158230688       0.666969952282293     
 -0.278090454903796       -1.76552370176858      -0.213620117610204     
  8.856463528973227E-002 -0.594942199834151        1.01511482372534     
  0.481464024165943        1.12577085766850      -4.462322115941443E-002
  0.190031605640600        1.01536542532839       0.805204358313116     
  0.120030563811162       -1.13217432266345      -0.344849238386690     
  0.453920061852848      -0.101781000991814       9.340001503927952E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1932405975250       -12.4875546244563       -31.7352015173842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.04971909688112        2.57957414607035        6.55136890088353     
**************************************************
     Configuration num.    482
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.493355370301327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80342098124403       1.612580473048264E-002 -0.156163383936003     
  8.299049501662940E-013   7.88835734574099      -5.220466681290858E-002
 -6.315989073803214E-012  1.185075617316092E-011   7.91352807600263     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.85589580784794        7.45316251565836        4.60910479557575     
   7.74768906828045        7.25394006750673       0.595658654590596     
   3.91071554317327        3.37477013381463        4.41271514775310     
   7.41160106305496        3.47768989257667       0.612078657127649     
  7.704623252496012E-002   3.32678388543750        4.83663038847029     
   3.71572667291591        3.29253790239341       0.707374132464683     
   7.79221419262771        7.42329146713832        4.52193436393267     
   3.72094443858035        7.11164077973527       0.937396483994325     
   1.73639954126681        5.22801673492818        2.63008421624057     
   5.76500788919703        5.48894224117741        6.46487473281289     
   5.71339410049261        5.42418239769823        2.55843944741780     
   1.93358985154735        5.36509535243202        6.65692605753002     
   1.77930275898581        1.49200296607311        2.72604702492973     
   5.70439846273494        1.53077681682462        6.51339283625885     
   5.75651208597877        1.50686047980055        2.51886280358575     
   1.93429651020483        1.39090469768672        6.74473805403322     
   1.81136172529456        5.03345306561499        4.68625527144637     
   5.73615095366603        5.40475959616674       0.611077127022733     
   5.65641741136237        5.45069654183037        4.56967106910735     
   1.83148651546860        5.46866693847199       0.741140899510919     
   3.88016911433479        4.98262045853691        2.40809094808939     
   7.76741393845582        5.74105087530061        6.43097065914043     
   7.69436928135351        5.69786223248146        2.69841751255844     
   3.83454681480685        5.12272096433860        6.73082343677298     
   6.14398393043523        1.54743505541956        4.61320523901625     
   2.55599719248769        1.23581807701546       0.711382460708266     
   1.47282473663079        1.46620344251299        4.62269481100539     
   5.24734530964076        1.45613372158274       0.570415545063837     
   7.63836923105309        1.38205589455922        2.36919945412598     
   3.81302914984203        1.69726159834376        6.08272840048894     
   3.78381475551508        1.55650163483013        2.99418898003698     
   7.77434606843815        1.19167505949972        6.84406001104881     
   5.52723927699174        7.48821532190967        2.86165129136910     
   2.21665878775116        7.25486819804323        6.39866521176257     
   6.05956800188257        3.57671816151691        2.67834737023789     
   1.61667063797929        3.39021647136949        6.75082825578797     
   1.48071798974981        3.32060627426497        2.40144465161404     
   6.03381581647715        3.42813184019271        6.29847507865516     
   5.51572010873067        7.47460616781415        6.67804181408033     
   1.99257782779744        7.30757364277599        2.79000313803153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.733448164883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213458548697284       2.302813904009857E-002 -1.848687743481314E-002
 -0.208927972056889       0.316284185675640      -0.138597230836949     
  0.254337571118937        1.31781867475208       0.953479641144037     
  0.659431868573817      -0.294298955468226      -0.682377399889557     
  -1.07804077296339       0.590955255114071      -0.412596639066390     
 -0.212947287144400       0.688350756227600      -0.728414108778313     
 -0.259982319147043      -7.290346692144516E-002  5.889152749070672E-002
  0.688406643047615       0.315034352501183      -0.788903442139339     
   1.19929605143368        1.21576627051114        1.55057774554862     
 -0.461001819162697      -0.409305934795276       0.987963903650329     
   1.71448785074499        1.15975328506975        1.62058359698812     
 -0.732443452262874      -0.796157963365715      -0.596942187653882     
  0.894787219479470       -1.82328716036287       -1.28084294288260     
  0.425403024937484       -1.28544056359859       0.706575324052690     
  -1.20900955267555      -8.892447235348673E-002   1.26564042601150     
  0.240106753513533      -4.847801295964716E-002  -1.18456065035440     
  0.928103278597635       0.257743132874611      -0.608610569649923     
  0.825725723683936       0.131311496015646      -0.420140835628705     
 -0.252014353382937       0.387005332437460      -0.682616340803421     
 -0.444280386460169       0.328941280483909       -1.18924356125808     
  -2.35299407730463       0.229102494285511       0.657422292422993     
 -0.508835496666143      -0.107578066639548       0.270423021726135     
 -0.572674553660667       0.182433589085747      -0.571270768256834     
  0.449451327903396      -0.345256934858743      -0.208530589934740     
 -0.219068116455365      -0.572820746746939      -0.873821674648340     
  -2.07656339110061       0.282734701364882      -8.481924983247527E-002
  0.640643350386543      -0.175814772461200        1.18247751142561     
   1.37109797988938       0.510163065934336       0.584255686047187     
  0.620971975583869      -0.525091003112290      -0.956840003447171     
 -0.238780770868021      -0.234720030064695       0.725856329013548     
 -0.176367556788439       7.468071909100468E-002 -0.623311939958464     
 -0.302436829811131       0.194775118452315       0.547352777637723     
  0.355074308359426       -1.00114913880890       -1.26621655045562     
 -0.403908423688271        1.22570655541782       0.611561405278388     
 -0.101073127033633       -2.10482869860104      -0.341727541647450     
  0.206871919616581      -0.546618449468716        1.08359543519752     
  0.400501942330470       0.917891891371672       0.108262223309704     
 -0.107492070028553        1.18718639537655       0.991168750814064     
  0.110598507722140      -0.878050738243536      -0.423127350730356     
  0.143544773372479      -0.226404448203192       0.178702798568215     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9459175319015       -9.24158100374910       -38.8761357142033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.617423739936450        1.08039799203332        4.77210437115655     
**************************************************
     Configuration num.    483
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555703239396762E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84540788048786       1.191834671262407E-002  7.535312144863468E-002
 -1.192021792194435E-013   7.96480927628763      -0.201745781186136     
 -6.151504809008014E-012  1.228353679700507E-011   7.83786072452096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.67334494792552        7.78658077965672        4.84267289170851     
   7.75684523016640        7.75858365807501       0.534317757066194     
   3.83930851170084        3.76255283044130        4.65701904771733     
   7.51850152385688        3.79576655496502       0.870684897053345     
   7.66421585409313        3.61280318756989        4.85766909865157     
   3.84526329648715        3.74830652941748       0.586181955762462     
   7.76349334984923        7.78499440951265        4.58590802718538     
   3.94440475565057        7.55259890525013       0.900318724617923     
   1.79574315762240        5.59102621451037        2.67954521112985     
   5.76480400746532        5.66364849622458        6.46832267680774     
   5.74065808927394        5.66613570623001        2.65369360046356     
   1.72314036947106        5.53768882953807        6.57741032151290     
   1.76162180343940        1.66130649827373        2.86557269050188     
   5.82427973415203        1.71156624989396        6.78391982773844     
   5.67625485012507        1.66774602445587        2.90398011122926     
   1.82588020175791        1.72283307361113        6.82868203395064     
   1.92318907292931        5.83618390381580        4.64635853261539     
   5.94332582743966        5.90430790794365       0.696011328727273     
   5.39336023592748        5.74878491634985        4.59624723655514     
   1.37376721612432        5.12152765576499       0.629888516028394     
   3.71113147472143        5.45320569067506        2.45603796183970     
   7.72985437043804        5.59505728316386        6.36668534802584     
   7.59720525260354        5.82146604037496        3.13347824778163     
   3.86167840891455        5.79083848523660        6.96208089585394     
   5.76375011787578        1.95342337556907        4.85557566993019     
   2.03632231115768        1.85894903108370       0.946603023602773     
   1.70292001547807        1.52583381843926        4.82617690546382     
   5.70140559903825        1.56202164247674       0.932525128459128     
   7.65135750055401        1.50429174168401        2.89946517142348     
   3.91461432086430        1.70279560232343        6.63782258563360     
   3.77989978703232        2.02103222305738        3.02648132203434     
   7.70419527836309        1.74428653413687        6.98175549923345     
   5.36010957128769        7.78897497859011        3.01328809258858     
   1.59428940899677        7.67923595149937        6.71095844446293     
   6.11663278259295        3.63112285653630        2.92751527626308     
   2.20167493158435        3.69419559722584        6.57927335982732     
   1.60074534458611        3.75366803273685        3.05481082133834     
   5.82428807599524        3.79850897234040        6.96826534265486     
   5.77017463043307        7.78828526445516        6.70516979171071     
   2.07710739515120        7.63106771201217        2.43094696966264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.477800063836     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.122015587729964E-003 -0.506288063711597      -0.232419826423315     
 -0.496703620690102      -0.345762435452954        1.12726847043562     
 -0.331934578807983      -2.246793750576044E-003  3.451642616053786E-002
 -0.746610474067682       -1.53064634808967       0.718371535296941     
  0.312588720513346       1.635711580047700E-002 -0.651524156833885     
 -0.417699366571585      -0.444072458756511       0.791884098806748     
 -0.311733567912280      -0.591303676169226       0.398893487866538     
 -0.158500968513067       0.546001749338916      -0.806780091928161     
 -0.847747892812255       0.702926314708617       9.414486445338256E-002
  0.403873112048974        1.72881022526155        2.03384755077025     
 -0.959196330793711       0.183174183651680        1.47035025449767     
   1.61047362295555        1.46837697632645       0.215945351536417     
   1.31973547932413       0.968167683518970      -0.988180289737544     
  -1.29948841926749       0.817228115738717       0.425664166126826     
  0.587792726753104        1.29952944905372      -0.418910792458054     
  0.783593047398702       0.207007417386997       3.444338306306818E-002
  0.926150252588403       0.542266797029582      -0.400523519454060     
  0.493458344751792      -0.209344831091080       0.543126228176953     
 -0.146906427789812      -0.310066851810593       0.166558924281238     
   1.99395312146035        2.17608492944573        1.33871640448735     
  0.654972377980610      -0.202972357102136      -0.409436322735069     
  -1.26924669064962       4.043142363229494E-002 -0.180519341750688     
   1.07061447450550       0.324742050862064      -0.671935990482841     
  -1.31575484820791      -4.247200109026619E-002 -0.714139685283097     
  0.444265488985873      -0.274015571341331       0.121389782424481     
 -0.286578532655653      -5.603726846456444E-002 -0.541885596966476     
 -0.119348381075636       8.054006309744459E-002  0.410999399765242     
 -0.178239067212362       0.357854254058921       0.482304401641919     
  0.329086876979079      -0.651864901974596      -0.303225013585811     
  -1.68530719418186       0.187838200666153       0.263070233419862     
 -0.651346491442593      -0.333640032378601      -0.437702956876932     
   1.36752551643507       0.660162222909708      -0.209378043715569     
  0.277180494691243       -1.59819261070732      -0.432142962252445     
  0.624979343254279      -0.556557822190269      -0.311754191271162     
 -0.536634707883914        1.11426165279493      -0.861406918980755     
 -0.441324153370731      -0.995613911866200      -0.881483026118116     
 -0.133531098106230       -1.89963828294840       0.185892564673621     
 -0.269730779389073       -1.12765302466206      -0.775679350483998     
  0.215966263095168       -1.84872240919823      -0.897411391702011     
 -0.818940335890197       0.107268723756462       0.270674719348249     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2761992755415       -18.3113515926126       -29.5278422659452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.51820089240170        11.7492307753037       -13.0748473004569     
**************************************************
     Configuration num.    484
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555703239396762E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84187445987134       1.447508598157751E-002  7.557381075398080E-002
 -1.254253209507397E-013   7.96666234046935      -0.205319084722686     
 -6.163392155054648E-012  1.229602912361871E-011   7.83562108363033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.68891158340883        7.79787965194718        4.83809850064579     
   7.75825910407373        7.78594776662727       0.520009808103512     
   3.83592121273306        3.77111600376999        4.66663826272476     
   7.51259992070741        3.79630838075230       0.877950951127662     
   7.65798361334416        3.60542401323355        4.85294287657266     
   3.82265244804809        3.76183572795223       0.588177988398505     
   7.76183656640577        7.77842762986893        4.57527997488762     
   3.92907985967660        7.53290496220029       0.875199184970378     
   1.78816899021651        5.58869045086333        2.69740833494141     
   5.76524166259298        5.65483367782479        6.45197475864073     
   5.73293307284824        5.69646617688250        2.65908235906952     
   1.72582966436192        5.54227770591966        6.58190365436818     
   1.75714280287429        1.68971618995050        2.86052075633482     
   5.81820440268863        1.69675810258974        6.79712114976072     
   5.67449092696775        1.65216721391783        2.90194972637065     
   1.81121995195788        1.71798241906776        6.83696342189711     
   1.91343094778923        5.86248383409612        4.61818888266412     
   5.93093499756509        5.92435410662297       0.669228556666586     
   5.40311530349144        5.75423012607321        4.57397434737708     
   1.38775121793855        5.08079868496097       0.659375561987537     
   3.73296414926839        5.48716653691421        2.40104930150975     
   7.70218099969509        5.63456847750200        6.40549699418679     
   7.59415040869831        5.82924323121623        3.13967301881674     
   3.86903998211295        5.80420765981542        6.94028251708993     
   5.71478944494848        1.97847602169088        4.78353695196782     
   2.02491197944681        1.90443166111875       0.971074916369302     
   1.70475912613741        1.54235414234887        4.88056387455880     
   5.69937395012210        1.58399397408922       0.935172254662133     
   7.64868736417889        1.54468432088105        2.88949997947844     
   3.89060430218200        1.70627504024530        6.64949391478867     
   3.77810738251913        2.00280539581315        3.04533757976704     
   7.70166634672958        1.78329411982631        6.96683549664985     
   5.36438011633363        7.78417423549622        3.01158493175371     
   1.62794752358944        7.69652234981002        6.70977258577368     
   6.12822887548843        3.63738103018536        2.95088029263138     
   2.23608857516781        3.71847142103002        6.51490403379300     
   1.62449992776232        3.74173233362545        3.03764075543556     
   5.79026463823693        3.75771573260377        7.00222744745321     
   5.75441259387852        7.73667169048823        6.67629826268188     
   2.02646325201215        7.63883209107946        2.41665185595063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.426438657698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.112224879796795      -0.423791446366392      -0.177800673825863     
 -0.524481955051726      -0.510776250676487        1.13550283479261     
 -0.162065419996489      -9.990702677062155E-002 -0.171408541382809     
 -0.989914453302102       -1.48711026970306       0.743993900132513     
  0.325615678799108       8.721072620652642E-002 -0.522977978758183     
 -0.404974364999173      -0.456345257384358       0.766441961546701     
 -0.189939300120696      -0.461670397163302       0.375601612602444     
 -0.223265762931027       0.657178913852273      -0.694849316427011     
 -0.519247632661877       0.719732349921321      -0.566201657591744     
  6.201910152509271E-002   1.36606054171700        2.13727133940297     
 -0.722764221274108      -0.104353363161058       0.983863948689095     
   1.13226641416980        1.53880266842964       6.655183546565840E-002
   1.32595599518287       0.691225461157377      -0.312839179766086     
  -1.62587923762155       0.786268879452819      -0.318744964141605     
  0.452417719755439        1.71236894257873      -0.869054923187979     
   1.24603218975059       0.698989288251565       0.147390354485907     
  0.868287126168321       0.493566417619002       0.369070836585368     
  0.576179986633944      -0.307640376134696       0.951575755633248     
 -0.181780000776050      -0.318368237228439       0.424062552572573     
   2.20371727184615        2.31255963684590       0.748139863037291     
  7.205305442970247E-002 -0.267242144288614      -8.091923843785587E-002
 -0.359126826082905      -0.201401793545520      -0.225708368235649     
   1.14156000067114       0.248940152845940      -0.600297651742229     
  -1.52198680934253      -0.168728648016124      -0.777741714393654     
  0.621660560161496      -0.494529403373330        1.89940265567568     
 -0.295221176583056      -0.176989497724213      -0.896547563233417     
 -0.252019116771026      -4.582432963133590E-002 -0.555414886321755     
 -0.139078190093507       0.109312391682858       8.880973851341069E-002
  0.300392420424251      -0.803402725918240      -0.174247347704366     
  -1.29437712694440       3.281198390847360E-002  0.292267283179113     
 -0.696484847244960      -0.361610920100148      -0.552434749896684     
   1.14697915986225       0.448584709845266      -0.163555654262314     
  0.307428677688364       -1.65176867491408      -0.501857807345826     
  0.494594884842017      -0.590408916800129      -0.134783403540240     
 -0.680870556213223        1.21896263816664       -1.10134435779827     
 -0.775777323618543       -1.27164116202056      -0.401832617257792     
 -0.156624641515451       -1.62769354845266       0.369908559296804     
 -0.108355046982811      -0.457852619338095       -1.04389233496568     
  0.301274426179833      -0.974535163496926      -0.833847420140236     
 -0.648039486205748       0.133370473133965       0.179575379150314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5793137917290       -20.2882132573510       -29.0698121001754     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.65268707077942        13.5442929812207       -11.5919374939921     
**************************************************
     Configuration num.    485
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555703239396762E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79204344655990      -0.107804774780409       5.915214958726955E-002
 -4.629808736065917E-013   7.88815807194195      -0.167486672979714     
 -6.271242173222201E-012  1.270313378495763E-011   7.87863404931255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.32843835340542        7.73345012380026        4.72101840297855     
   7.61528125309148      -8.902576228409635E-002  0.784897408381592     
   3.84281564624460        3.80509416921897        4.71665266572411     
   7.53339069134669        3.61118897528624       0.930885115076644     
   7.51342816411817        3.56458766663580        4.82450945645781     
   3.57429497924200        3.70514487411845       0.824480230922169     
   7.35791771695562        7.76455390163175        4.42011502882248     
   3.65843336246125        7.46717427736474       0.660739693456981     
   1.70798339774786        5.78547438771407        2.67984106160268     
   5.56241892840292        5.70177636120599        6.68282681669313     
   5.53194306106251        5.64769880682777        2.80032418140081     
   1.69222386672577        5.71845963353232        6.66334019626573     
   1.66692174328537        1.87721001579501        2.59227938752396     
   5.53861289283353        1.71799020020548        6.78558946789689     
   5.44988228816244        1.76670960993156        2.78631707699800     
   1.71291291660422        1.87712171975475        6.61479359856494     
   1.53071843928014        5.92193055619031        4.72788405478343     
   5.37321147840570        5.84844455592391       0.803839686251096     
   6.14583385970546        5.39145391074613        4.92243398368691     
   2.15911469188221        5.66577721524058       0.821798450744895     
   3.53579036391565        5.37143557308250        3.13218956099980     
   7.58687503751052        5.83230486631708        6.95143871091746     
   7.51735974990652        6.16045673687189        2.42060070599314     
   3.64908012365741        5.72120679719620        6.41809757502075     
   5.70142422082602        2.15665579137891        4.67049561105072     
   1.69490738438164        2.17345781708355       0.716217814474628     
   1.70666932478367        1.57780232505535        4.63351672355983     
   5.52088412233986        1.59343500404964       0.858573127029606     
   7.43241349084617        1.50318668128367        2.81890875269541     
   3.51803021587925        1.88539246617901        6.56952830642939     
   3.45023080058088        2.29724716254182        2.83234752787070     
   7.46219909948559        1.63216530456151        6.67143149951346     
   5.28509354185139        7.69165876248850        2.98273549756083     
   1.82711098277438        7.78708495565188        6.79521919355780     
   5.72887852801150        3.68780192720972        2.53821071105172     
   1.55799886772874        3.77318033806641        6.36316275458601     
   1.00881318067415        3.85546805837340        2.87499202605921     
   5.59105221941195        3.74676489413114        6.98055223240445     
   5.62353285019524        7.60636462299283        6.35720755566671     
   2.06687700924125        7.82308263951474        2.47840729978670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.681792563752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.822096690521394      -0.415913902536989      -0.409076194614504     
 -0.310421010404885      -0.382093654358613      -9.463150286815289E-002
 -0.478433446425548      -0.842408858512422        1.35870631125787     
 -0.700366890637810       0.797239877326834      -0.928683012855255     
  0.836406708391259      -1.873138772641895E-002  0.308071521300047     
   1.25590296801587       0.361300806746722      -0.390380538059754     
  0.453436915338890      -0.576923879982080       0.836451292027250     
  0.380304622719600        1.26158583861777      -1.955117111293763E-003
  -2.20689048315378       0.311960624732840        1.93234220001014     
   1.61513030387963      -0.159531131347879        1.26795993033223     
  0.742247889900630       0.965087270616384      -0.246705288551162     
 -0.298600206927049       0.607390469704521      -0.942694712497984     
  -1.89848634117552      -0.161997296696529        2.87312904666507     
 -0.629786544230491       0.466856101615523       -1.29777774784295     
  4.053238535568836E-002 -0.195353830612974       0.405746075885200     
  -2.66241166483186      -0.555016653886628       0.314077710628650     
 -0.543508294267332       0.362881665037108      -0.662545733532589     
 -0.326845805015461      -0.102549609229590       0.249791133917962     
  -1.66339859897563       0.831328750979356       -2.78098263149323     
 -0.959587573670168      -0.783458288726057       -1.25073709494393     
   1.38901069679778       0.762205335646514       -1.08221587880497     
 -0.285642869596733      -0.561306240729448       0.872855903510886     
  0.258890026879240      -0.815982216417329       0.283855278309107     
  0.176588044366981      -0.111197958030848       0.171675855851164     
  -1.20863608256069       -1.12282526390691        1.36595596358954     
 -0.363292365608527      -0.208841844059353      -0.884733221396359     
 -0.780432652759690       0.176670560037828       0.305188331276495     
 -0.234199854502691      -0.570888112040719      -0.714888849802650     
  0.538717316754749      -9.190451572853341E-002 -0.901715399365735     
   3.34476532803669      -9.127950763642602E-002  0.314360925943283     
   2.23216112440354      -0.103967472165508      -0.430700606552846     
  0.729235057379119       0.196502414376725       0.290782271745598     
 -0.586247510322438      -0.280833911966458       5.630441491928824E-002
  4.845702797771472E-003 -0.459050111275613       0.463221941948415     
 -0.118728713766164       0.787945290022751       0.113451446426339     
  0.325665777627746       0.695682435648986       0.299843907230182     
   1.97810562736908       0.311378114618970       -1.06820078878745     
 -0.102437149842921      -0.606132014444763       0.250041342617395     
 -0.673108359156337        1.03202222836196       3.375566710642715E-002
 -8.938998168136407E-002 -0.700885565912864      -0.279152097907076     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.45407835178445       -16.2441257296980       -4.32430528388452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.08118567561087        9.11856889002371       -5.68401844835859     
**************************************************
     Configuration num.    486
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555703239396762E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78740453859469      -0.113433887562920       5.735891156086827E-002
 -3.566598836600357E-013   7.88917816198036      -0.180100890164795     
 -6.143068079846539E-012  1.277990650206895E-011   7.88218450811623     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.35324663687269        7.74083029906560        4.70416784736867     
   7.62858887636813      -8.660142896397223E-002  0.788255136153799     
   3.86167435810147        3.81366862064505        4.72987474923270     
   7.53691621943601        3.61349772446431       0.925335426883792     
   7.50360008836212        3.54963669446125        4.82705144429869     
   3.57648445627911        3.69487575916415       0.823309198064538     
   7.34173990253722        7.74767079480306        4.40789338700789     
   3.66808774847352        7.47919003490353       0.626248366506129     
   1.68742812573837        5.78608453316463        2.65311892845246     
   5.56454763206650        5.67673915519699        6.68044081109383     
   5.52002428769893        5.65172681134767        2.77856844097342     
   1.68479514299790        5.73508382318445        6.66241002844480     
   1.67218983552143        1.87172027603985        2.57985256464596     
   5.52729541643168        1.72973506998297        6.77524842742758     
   5.43913156496022        1.76627886185169        2.79233637344362     
   1.69806349058258        1.86978767969299        6.61508881778455     
   1.52824127297218        5.92753564856963        4.76262964019663     
   5.41006867791113        5.92019109295488       0.790865644067460     
   6.19102212547066        5.39764443945319        4.90358817503600     
   2.16761028742093        5.65505121897209       0.839572481870621     
   3.53371590773128        5.40690601981529        3.09107686032066     
   7.58461138612159        5.86647409029126        6.91540505609296     
   7.51322642105956        6.07779600084641        2.40365464573568     
   3.60814083236204        5.78651272883117        6.40579588519082     
   5.70028652868536        2.13890643433490        4.64993972821204     
   1.63007766306770        2.13640983713422       0.677256070615819     
   1.72089838453136        1.59158444363063        4.58640073996985     
   5.48815001192789        1.54961589340259       0.850682797646738     
   7.40996849175008        1.51233983366452        2.79314913911874     
   3.52530898752909        1.91660859375738        6.56402219397787     
   3.46528416724923        2.30547797482131        2.83453706331256     
   7.47667311252329        1.59732651182531        6.64831934271284     
   5.31090517744497        7.70182510014273        2.96321857054083     
   1.80826069142216        7.78368654109140        6.78258833392473     
   5.69233419643642        3.71302248240133        2.53395776370498     
   1.57725155109321        3.79659375280228        6.36679605188190     
   1.00943627075668        3.86649505357100        2.89999228350436     
   5.58496171720925        3.70921159980254        6.96224503133117     
   5.59901533077183        7.65885342623003        6.35493148766905     
   2.04319505275120        7.83377980449640        2.47821227328897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.637204189388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.608573573363694      -0.385878780725060      -0.373877852517114     
 -0.543023337861956      -0.434943283342617      -4.938824207120993E-002
 -0.702727799783860      -0.541578571891133       0.977564781669551     
 -0.753116522448495       0.775642442026779      -0.672612316428256     
   1.04725100921750      -9.260581976309636E-002  0.334739477235421     
   1.03750887539303       0.238741948710001      -0.412332871367266     
  0.575280933210601      -0.486788553405966       0.829496204783899     
  0.243922531700361        1.22692725159029       6.572738968352149E-002
  -1.80099184889385       0.203635104115963        2.73174460955470     
   1.34201302183063       0.613673662690156       0.818546901164664     
  0.898867620253577        1.00105140771572      -0.161957073678570     
 -0.389876895666885       0.472318266919605      -0.863404798762850     
  -1.84966672938050       0.170051082526395        2.87399028106571     
 -0.308236810797408       0.159859675239309      -0.996920959781688     
  7.353157688157343E-002 -2.083328801854797E-002 -0.235138074728489     
  -2.17422538006592      -0.260886874418184      -0.242692181413759     
 -0.523785148406811       0.427546867400411       -1.29701115703222     
 -0.362299887765890      -0.350350244936589       0.102688928485589     
  -2.04821941339255       0.985794462653392       -2.41954537404865     
 -0.903919530252827      -0.716028229598408       -1.86080187147151     
   1.24907812128772       0.529439480517293      -0.630046826077693     
 -0.528544594522382      -0.689855731526137        1.06849745259717     
  0.195529550482503      -0.378269815816976       0.156034568995623     
   1.13703824414374      -0.367136510815182       0.359581399809481     
  -1.17127691881433      -0.938893354221043        1.73318166664518     
  9.855208663177030E-003 -2.820050239579682E-002 -0.278295067918351     
 -0.776981436654421       0.179929696729685       0.890458239732633     
 -0.228656578358849      -0.371968612077815      -0.631934711088779     
  0.780311984235427      -0.150551273836065      -0.806312796262852     
   2.81285759167567      -0.185432777131828       0.308927274468679     
   1.79503757733536      -0.186859402268555      -0.619063715109113     
  0.287120201802049       0.344697545209078       0.272792408518965     
 -0.714382646342481      -0.391443992670841       9.752352057013806E-002
  0.149566785224891      -0.223006461424299       0.425146035112966     
  5.094216526833751E-003  0.331479616656161      -4.910347159866425E-002
  0.225148625601245       0.236518690749061       0.346081381336291     
   2.04031249360655       0.150097178382292       -1.42741668753821     
 -2.967948272454681E-002  0.245873334083351       0.229638876961614     
 -0.696127081333656      -0.153576278834163      -4.306105387352329E-002
 -4.381930780652542E-003 -0.946495013952938      -0.537476187177424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.05900324119650       -19.2411884159022       -5.45358008920910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.84924929641136        13.3439267191798       -4.54771478049180     
**************************************************
     Configuration num.    487
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555703239396762E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78484780618340      -0.118322002030513       5.513476367181705E-002
 -2.568516677457495E-013   7.89001281488354      -0.190292169093733     
 -6.016267033883442E-012  1.286192214516261E-011   7.88708279259812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.38134236434119        7.74760347008734        4.69026999084439     
   7.64114508352638      -8.427389817097049E-002  0.789992038909655     
   3.87869204908504        3.82149141643455        4.74826694334882     
   7.54009274673820        3.61818619815209       0.920034527370759     
   7.49761401421493        3.53459940836335        4.83265594924799     
   3.58297517333866        3.68254687071489       0.821688645970906     
   7.33111429069443        7.73029396228816        4.40068369376952     
   3.68087773675268        7.49424389557550       0.595378716346188     
   1.66315139132625        5.78727445101636        2.63444529723233     
   5.57136841965241        5.65259616350922        6.68163909456273     
   5.51065705566791        5.65954739080006        2.75746003157764     
   1.67555349148407        5.75504613598214        6.66323318217693     
   1.67327285102557        1.86733687948127        2.57565776403871     
   5.51516690730081        1.74151632507977        6.76437231941493     
   5.43035367397397        1.76638102327162        2.79895813222223     
   1.67798073078242        1.86112819467996        6.61589989992854     
   1.51817705887812        5.94143082176195        4.78196032279333     
   5.44167333883988        5.98761928955808       0.786491521901042     
   6.21026037935675        5.41159270061531        4.85044346756058     
   2.16303849851003        5.63208880315651       0.833638402816345     
   3.54603152637847        5.44898928782754        3.04603368304155     
   7.57274294982671        5.89275204742235        6.89604734693614     
   7.51797113211799        5.99297359285685        2.39014402951054     
   3.58520140079830        5.83848077472058        6.40042020866750     
   5.68308623690647        2.10644404534363        4.65614340819175     
   1.56393198221095        2.09805570091962       0.636684392655126     
   1.72501186846885        1.61323335616364        4.55137296485051     
   5.45435731268653        1.49857634572843       0.837577655086574     
   7.40423869400820        1.52364663786176        2.76243288449210     
   3.57058876677146        1.95113465989507        6.56538251996752     
   3.50937913539795        2.31106156819154        2.83059226791671     
   7.50295214738378        1.56421830454521        6.63068213329531     
   5.32784300331647        7.70977704713842        2.95010823394181     
   1.79170748978983        7.77645197233022        6.77742272704286     
   5.65690437273053        3.74499413351653        2.52966589922547     
   1.60067762940173        3.82041387677197        6.37889160714605     
   1.04256054810598        3.88255837856136        2.90618201043300     
   5.57186203513964        3.67979190881133        6.94984946256933     
   5.56871970566782        7.70994813125141        6.35863702473691     
   2.02220696696011        7.82847711190114        2.46955750893065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.841111314581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.395769705211620      -0.300562182800899      -0.370711565656328     
 -0.752378232639272      -0.466027196626436       2.307750055212594E-002
 -0.892960016019180      -0.301734993563724       0.590849158324752     
 -0.741804247081928       0.738350793346145      -0.442397336783363     
   1.11376590672308      -7.039121743396419E-002  0.151013972204301     
  0.798059523515689       0.156744136209675      -0.426996006475002     
  0.631761549123073      -0.383143799137487       0.803436246390757     
  4.317307282151532E-002   1.10583929973853       0.140849897379665     
 -0.896896150479909       0.131383996836379        2.90973559218600     
   1.14325429137287        1.07144236057279       0.393218374213117     
   1.03977350005140        1.07213212820978      -7.250232603638621E-002
 -0.401129528360956       0.301897312440111      -0.811911782274484     
  -1.23773448034928       0.468739858225870        2.57000784870540     
  0.210167140847086      -0.166466074634038      -0.681357624114211     
  0.329638982412203       0.111226750017580      -0.763981050050983     
 -0.828241074678868       2.563696462713939E-002 -0.722649304390920     
 -0.477165979756817       0.437106738926024       -1.67025189317218     
 -0.322139106819650      -0.526108261113885      -0.153078287895046     
  -2.19149830787319       0.943958183653528       -1.71768680982931     
 -0.869281683904757      -0.539386550280281       -1.94534296459011     
  0.869241427791597       0.364542337079482      -0.254546050144849     
 -0.614525304746162      -0.821485319981364        1.06311939477174     
 -7.547291820020317E-002  4.521525194630757E-002  3.736553245029332E-002
   1.56985458466403      -0.571011836050660       0.413209677868265     
 -0.882719300433756      -0.644059848448298        1.75163017297164     
  0.342517105273930       0.100117311198839       0.557955995750681     
 -0.656652403867270       0.160899032010342        1.21152290075932     
 -0.171411247032856      -0.125517115125357      -0.362997606466364     
  0.767658327445388      -0.158022887826646      -0.631436486436078     
   1.14090086818271      -0.315398940329260       0.284571062559130     
  0.718415943637665      -0.376648847523427      -0.696744954560849     
 -0.238389665765837       0.436127465838446       0.189343005243821     
 -0.723667108550332      -0.432903324054579       9.934813704705731E-002
  0.268795029648473       7.027031448407864E-002  0.335143483897567     
  0.179538479742131      -0.267810926752945      -0.129887570023764     
  0.106734385667310      -0.188317389931514       0.346679424222709     
   1.72684784666706      -0.187134598302821       -1.37121859525519     
  0.194861667292315        1.01634445013361       0.203738538725294     
 -0.625573401912376       -1.01756444498274      -0.184144282517810     
  5.280443874076315E-003 -0.903664800129829      -0.661803170372079     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.26825846160537       -21.1851221621631       -11.7845595211937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.64805352668078        16.4084875057418       -2.16259219753352     
**************************************************
     Configuration num.    488
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.549677179180353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84380002259583       0.121986835655029       0.223951302885103     
 -3.331510542626450E-013   7.85667580671082       0.206794910561951     
 -5.651149505757364E-012  1.198171707505028E-011   7.86257370645912     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.99689390738195        7.64159658438101        5.48678551540408     
   7.67765501194863        7.82848582196093        1.61983437694578     
   3.87545028685935        3.84544444854745        5.35741481391004     
  5.339639601487068E-002   3.91997954049662        1.31415672972043     
   7.73829956867420        3.74521937938366        5.33926496736661     
   3.79131314854847        3.75067611251544        1.34222455666619     
   7.81278820967949        7.79897596442926        5.39332427837253     
   3.90988618711323        7.89797991604960        1.37728096443347     
   2.01549976994369        5.73861883003731        3.22228626384679     
   5.88331543108576        5.90274610324224        7.34609090376539     
   5.95019661216232        5.77050945143569        3.39313787167323     
   2.05146979515724        5.86237968521096        7.24301054841209     
   1.94465604808222        1.79580752737216        3.23735149944515     
   5.87334020437791        1.93525966085587        7.38495208104190     
   5.81810667053419        1.99807956318713        3.35655151432022     
   2.02559043639757        1.81051692541561        7.21371123193056     
   2.34426211856226        6.04296700540866        5.30496930674241     
   6.02737640875524        6.20660026462085        1.36965490252537     
   5.81459005592611        5.37415537816153        5.42555914264571     
   1.88495056293087        5.26157509602379        1.20084232709065     
   3.85767955006781        5.39017934261844        3.24113145876653     
  4.962196879390512E-002   5.97690827951587        6.99884197567367     
  0.155662796728803        5.87553019903659        3.53457645434031     
   4.00529797431084        5.87166920382644        7.36222904080429     
   6.01826828286853        2.03809222589577        5.37330442075780     
   2.07154821275086        2.22091709498438        1.36985832887119     
   2.04201341687411        1.56934904476607        5.30698344119563     
   5.74595767583421        1.58861878377722        1.46600991235721     
   7.84336505540381        1.88484582323743        3.35815438699257     
   3.96653962652201        2.03010192372023        7.20992217456853     
   3.86210497625693        1.56202415473850        3.44589206429976     
  2.879350167195728E-002   1.65808729424250        7.33186424693271     
   5.72616178508868        7.64020612394952        3.98287317454684     
   2.10281388184343        7.70392362010896        7.61297047855030     
   5.86514072682849        3.85636392877157        3.20155737962880     
   1.89240861520832        3.82855102195315        6.74537949709765     
   1.74676910183746        3.75937426227398        3.68651802060006     
   5.96975944454891        3.89044771157833        7.47300829950699     
   5.93632470410895        7.78844662803151        7.10653498120993     
   2.07144357416793        7.74757600014777        2.62636868010594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.299649206609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157491412278935        1.21232544455766       7.314997689396789E-002
   1.18275735169525       0.613086884803344      -0.189901622440235     
 -0.163182352974256      -0.173715050413346      -0.493219357484897     
 -0.671467782804427       -1.18232566063507      -0.557758281431170     
  0.234119373387398       0.566816081499214        1.03754276278472     
   1.20116897965080       0.717547327574970      -6.175286916285309E-002
  9.302291937901183E-002  0.406461337575123       0.602351202244378     
   1.06848126131936      -0.703838717069779       3.791790285651112E-002
  9.176262405731217E-002  0.565882601292407       0.252344102936072     
   1.60723654509669       -1.53713236920113      -0.477594998924811     
 -0.836148583223180       0.635522733188813        1.32886460128921     
  -1.23859043298950       -1.49050676011389       -1.29576916405864     
  0.557062914027553      -0.255149544791145       0.585898165569689     
   1.42629204866205      -0.422547215863697       -1.36659861207557     
 -0.103491290316095       -2.50986153715073        1.21914639654056     
  -1.40258179733326       0.424003914145227      -7.000577784657477E-002
 -0.738850303852066      -4.955776908836875E-002  -1.09228674762244     
 -0.337849302874256      -0.572395022202092        1.73730075648621     
  7.151332518714298E-002  0.389984275715796      -0.955546137468730     
  0.174819658459318       0.821656649498557        1.68995138357291     
   1.59913911826518       0.472366559406408      -0.441676784072478     
  0.343753780158970      -0.567280410910912       0.401139095958974     
  -1.97448726805097      -7.927144463115410E-002 -0.859578166186627     
 -0.834236251078440      -0.392254913419391       0.626275391129831     
 -0.238086297236333       0.166308159964593      -0.209003347517236     
 -0.429840305038427      -9.322677879470032E-002  -1.14689017184546     
 -0.672742578763823      -0.527844865778766       -1.08319120223526     
 -1.576158633986125E-002  0.339095091207976      -0.387517738649697     
 -0.779595385682138      -0.158311202231754      -0.192692823363348     
 -0.423910429092431      -0.184894189749495       0.261575448986293     
  0.774356224475227        1.35708694497317      -0.379187849863473     
  7.832959707496021E-002  0.441483809900404      -0.100171371848015     
   1.19498400724448       0.317246513452761       -1.70386990263658     
 -8.514949415583128E-003   1.12952526861619       0.284178097519519     
  0.428196537278582       0.282139598704284      -0.585838206635271     
 -0.219054800345667      -0.100215245935972       0.981494510184033     
  0.880688624099245       3.114056185617047E-003 -0.721639614795152     
  8.438744731574466E-002 -2.730526194423257E-003  0.987311480300416     
 -0.500975707647138        1.20256607963943       0.236950865934607     
  -1.34083967854640       -1.06092210544016        2.03025312478870     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.39825473659778       -13.8503809273111       -16.1618240601600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.21101903909865       -17.0260317953258       -28.4474430502398     
**************************************************
     Configuration num.    489
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.549677179180353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83889112579417       0.126661554299032       0.233875833330110     
 -3.247325634014055E-013   7.85993086337128       0.201405473044261     
 -5.641966973301979E-012  1.197042000847062E-011   7.85693353504090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.99918272844957        7.64517197009216        5.47036441132604     
   7.68822413457855        7.83280752183277        1.60668251720034     
   3.88363590305795        3.84339786424480        5.34334379246975     
  5.264423516523562E-002   3.90797064796503        1.30848269848054     
   7.73583679328213        3.77100277764290        5.35125821695669     
   3.79473086687045        3.74702664647417        1.33663395210602     
   7.81057474311149        7.80907361567849        5.39357084650516     
   3.90804224572043        7.91004517600795        1.38974899831365     
   2.00680404732585        5.74986673954814        3.21976701584870     
   5.87898538151660        5.92643883210103        7.35264990378778     
   5.94062081944110        5.77243919244373        3.40507793810760     
   2.06865829728251        5.85738141585414        7.22368458562472     
   1.93300357875729        1.80590600477421        3.25166389645120     
   5.88166358897794        1.93380859910189        7.38535515288216     
   5.81675684553733        1.98038620640613        3.37930227726535     
   2.04320946334484        1.82129927447652        7.21441200459365     
   2.30746056098093        6.08685150219949        5.29166708144170     
   6.00118082008996        6.20752000904824        1.35128622085385     
   5.73318910090403        5.39852942214453        5.45070110496025     
   1.91431202195508        5.25246910814539        1.15892259594879     
   3.85925136299415        5.38285332663324        3.23902184031861     
  0.101137144021883        5.97832082767202        6.93618192895064     
  0.135866662062405        5.86054505387709        3.53987359283714     
   4.00881280783898        5.92637314384035        7.30444570790256     
   6.05241185120868        2.05772963715255        5.38171188663679     
   2.06485372799636        2.26065252079420        1.35948839497698     
   2.02881972285825        1.56450499917959        5.33117830830282     
   5.75457203211119        1.56098920136560        1.44825802647065     
   7.82585187315106        1.91995583644718        3.36681872221468     
   3.94578035854624        2.03575672916832        7.21492843571176     
   3.86845747566009        1.59001582863598        3.45971939433967     
  4.598972033785340E-002   1.67555371568465        7.33357062937928     
   5.79471333940784        7.63267729980412        3.94417491121840     
   2.07215003392504        7.72835102800821        7.62971271415906     
   5.83839680682700        3.86297821826638        3.18021411397552     
   1.91292407604557        3.83087974149145        6.79233892102347     
   1.72464396216963        3.72906307435855        3.71097056532210     
   5.98074893345812        3.89046555016232        7.50509748821005     
   5.89081084413186        7.84474788464011        7.09904212655690     
   2.09093460527115        7.74112256893848        2.62396689202374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.346386695805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.254352144863430E-003   1.18112474030394      -0.209986830081897     
   1.08931250858668       0.521710897617670      -0.131009077952714     
 -0.334306057633053      -0.241053239006790      -0.452511498538247     
 -0.534935609091446       -1.09876469529189      -0.530945554594308     
  9.481533326896131E-002  0.668384929567697        1.19336648942476     
   1.36186577651124       0.781467256087079       1.836448397025692E-002
  0.228934231709978       0.450137121468708       0.631578816328319     
   1.16841309247562      -0.736432848197568      -0.210263995537509     
  0.231000207618885       0.288670211391688       0.137617711006190     
   1.58894103142483       -1.40788256364755       -1.06927888383329     
 -0.719503600238127       0.378230661247245       0.890643488796949     
  -1.31834821454128      -0.841287544624913       -1.29218727700264     
  0.697948018688974      -0.479270297145159       0.271670896514463     
   1.04140139073458      -8.440915385541871E-002  -1.42481678013558     
  6.945475969139883E-002  -1.89880856056975       0.520135508308444     
  -1.85122955789372       0.401614776106921       0.172510039952274     
 -0.646948774106125      -0.151362855745268       -1.31638201800942     
 -1.143854886279639E-002 -0.404698026749457        2.43581859022576     
  0.531363934853630       0.340222231633531       -1.43874100293391     
 -7.141635218492250E-002  0.810991063511083        2.36886955278895     
   1.19956671501395       0.620864752428833      -0.414067029317158     
 -0.449773421538438      -0.567609445680100       0.653171092783016     
  -1.67771657380748      -0.148034962394049      -0.951963718719289     
 -0.779810255972246      -0.517907555940091       0.940005212140099     
 -0.403707556570733       0.155131613480275      -0.301207372634710     
 -0.509948481909582      -0.414150201404451      -0.598422156591058     
 -0.595339623446405      -0.579741474523467       -1.48973786365812     
 -3.173814023347701E-002  0.444977918900516       0.288827132542805     
 -0.524127772589009      -0.299767263458470      -0.251063802466516     
  0.468752903640145      -0.160538780998209       0.234768454426024     
  0.549611965235821        1.21514604985280      -0.330147376972231     
 -0.176436986036027       0.417080375239241      -8.426927093403762E-002
  0.518302042557703       0.844335072103970       -1.14824329613087     
  0.121011430139791       0.523223389695308       0.166662570609251     
  0.462165396202034      -0.305015454930810      -0.382533672773722     
 -0.141057352595995       4.781627212938561E-002  0.499157434134173     
   1.11758849207645       0.561344739511338      -0.808780163450112     
  7.416360859619589E-002  0.342623848481840       0.904502130795854     
 -0.160900720252852       0.271426116022067       0.287965800867755     
  -1.66976642138892      -0.934726055343569        2.22767122958670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1381278510402       -15.4620091974421       -9.45173383296674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.52524777519637       -15.3153804410714       -28.5587215870979     
**************************************************
     Configuration num.    490
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.549677179180353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84294717461527      -7.124019554415745E-002  0.122385649897711     
 -1.707267917759342E-012   7.93913319127190       0.403861489253255     
 -5.714700638330139E-012  1.114144518213115E-011   7.84134916517743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.55796335877576       6.899858940093706E-002   5.44237185026756     
  0.608310235026910       2.123976216591208E-002   1.38328794555237     
   4.40112888475681        3.94676594564106        5.35933389407013     
  0.665415234916987        3.87484391756378        1.57618537981938     
  0.737235036413625        3.97732624359563        5.56281667488484     
   4.52161124802058        4.06424676059033        1.81619352392734     
  0.650342794673088       0.314687435375397        5.37116464833116     
   4.59840290924140        7.80866076039391        1.83233848564813     
   2.45969138879180        5.95631851952775        3.70259637047257     
   6.38994655444745        5.97629959747822        7.65804965390539     
   6.49782261336916        5.90034283541613        3.91628560301622     
   2.60436457776700        6.03803651163146        7.59383986530346     
   2.56353624555003        1.88319679793064        3.50816562691413     
   6.45429326172923        2.06539752530973        7.40810274895479     
   6.49921125493484        1.89440956921599        3.50203602949885     
   2.71545689125336        1.92038170077750        7.41682018266835     
   2.65478766902746        5.68124446577234        5.74472803942530     
   6.80035070818953        5.90906458396115        1.79886135717693     
   5.93825175816262        5.72150558742561        5.76201786602590     
   2.31553097770228        6.21645912429946        1.82843993099782     
   4.57264534344263        5.86725277567510        3.42382106033481     
  0.397986581370365        6.34065868422085        7.11712986970405     
  0.501528747502136        6.35651106645776        3.95241740834233     
   4.50568916694228        5.56385318763301        7.54513899767139     
   6.59630867091488        1.93216077546586        5.51549420712547     
   2.70869324896510        1.85960599928335        1.46492807461263     
   2.45710161274499        2.04179542756877        5.52480241712157     
   6.42544189473405        2.01652289729485        1.53389409886364     
  0.603532749936446        1.55058212872612        3.26406386126645     
   4.55660768448420        2.45382054760753        7.40961317866937     
   4.49095984596201        1.99377468470671        3.81892659199924     
  0.771241280261019        1.78475269822072        7.44681059568173     
   6.38626980742341       1.312397379345024E-003   3.56521055302938     
   2.94469791197893       1.422877352473249E-002   7.28974302335050     
   6.76745272792519        3.95114037127689        3.73015445989333     
   2.36981656585726        3.94479835107915        7.78260188808146     
   2.38467202563738        3.86054089058370        3.57686000284037     
   6.95714315917655        4.03149197573039        7.49056833985921     
   6.11639151811542       9.963976822681517E-002   7.40365001339028     
   2.68991594230957        7.85892250059846        4.15745576033669     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.545797975617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270339944861572      -0.366745156405363      -0.648636152881015     
 -0.507065599274957      -0.152784816489057      -0.214066422916189     
  3.736600354468707E-002 -0.226009055142989       0.683301765281120     
 -0.503351672110163       8.924937845062544E-002  7.572103759570051E-003
 -0.278681614168087       0.345686357802658       0.391183000504409     
 -7.634850489620144E-002 -0.707491185087038      -0.863833814395160     
 -0.250382621185308      -0.710544150844693      -5.867442049629001E-002
 -0.167248553123264       0.332456915360557       0.728168014037838     
 -0.211968794657053       0.141339643531085        1.76190226597822     
   1.24328720167711      -0.305818424704914       0.106966258140099     
  0.189490132343932       0.240223040568611       -1.22219206445922     
 -0.714249219697110       -1.51219523935137       0.655494354960962     
  1.744006055145380E-002 -6.389902925263827E-002 -0.903291887660609     
  0.598966836223174       0.376891294917990        1.15577767268486     
  5.327495062443191E-002   1.23273180606758       0.663882282212171     
 -0.625711602327906        1.74876981535301       0.719766188736239     
  3.736278269921123E-002  0.176184574445394       -1.66712197065913     
 -0.453376354774172       0.198358776734925      -4.310192486107414E-002
  0.814254465806655        1.15063013704461       -1.26420954321452     
  0.512314803857177      -0.411571770018204       -1.59328536799896     
  -1.13491976524124      -0.430479701277492       7.923114185860516E-002
   1.20597076645713      -0.325444621253992       0.778750475236125     
   1.48410148926947      -0.673120811002685       0.331733361006337     
 -0.578975922053415       0.229464985850333        1.94140315576137     
  0.166860917980372       0.172876197523927      -0.725247108062438     
  0.258518849367973      -0.502480564410685        2.22366832826140     
  0.258490035483617       0.257872171890437       -1.31580152278303     
 -0.192515924278746       2.724157250997292E-002  0.596752880423146     
  0.215178882975164        1.15956449169745      -0.236061956238292     
  0.809845068130988       3.416245403803000E-002 -0.403789596274721     
  0.728938027875946       0.560673010692742      -0.424766818582182     
  -1.63082746150365      -0.298588103625819       8.220767320775892E-002
 -0.860709120681158       -1.29802438528638      -0.228761485244429     
 -9.248818886854976E-002 -0.345761365130136      -0.265868032277042     
 -0.391329923714413      -0.299076170105335      -0.184229491448183     
 -3.143362883393010E-002  0.605440296932544      -0.414783843668871     
  7.918050034715669E-002  0.913558746319271      -0.583290043731688     
 -0.495719574713825      -0.489689670474952       0.584311149689331     
 -1.317765120886072E-002  -1.10724887545808      -2.475772833839000E-002
  0.240576449848386       0.225981008609103      -0.204434243658091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.90915618556269       -41.5453670441326       -24.8181427649309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2646658644786       -36.0256677624677       -17.1821809082162     
**************************************************
     Configuration num.    491
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.549677179180353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83532444006527      -7.989708074357144E-002  0.129153860988281     
 -1.693406010518953E-012   7.93662589689877       0.381393076766564     
 -5.720348155629619E-012  1.115580276932634E-011   7.85085517603318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.55807209674015       5.859669014397460E-002   5.43944259844674     
  0.610464817600678       1.520266948428967E-002   1.39431347053528     
   4.42077856162292        3.93932257651438        5.35106451462181     
  0.647535508364875        3.87824088251782        1.57638030434479     
  0.737102773851716        4.00147501020044        5.57365971295288     
   4.52660890104477        4.04661402941721        1.79508860412793     
  0.647210389594444       0.317100633893224        5.36193613031934     
   4.58303199630231        7.79625144466142        1.81022279505133     
   2.46122828770475        5.94049181594678        3.70902214466016     
   6.38081637186890        5.95673237200461        7.66827511876655     
   6.48614482998894        5.90415816723244        3.90048520128668     
   2.60299503911542        6.03792240992542        7.58044044660279     
   2.56333153422999        1.85639581133280        3.51694625137281     
   6.44940961763623        2.04633540201631        7.43143221467617     
   6.48366943933869        1.89159717562604        3.52112969631036     
   2.69263250559742        1.92292817484943        7.42923876567005     
   2.64358596629496        5.63823976214669        5.72356902733165     
   6.76435542122888        5.89542135440748        1.74103973511682     
   5.95135576475104        5.68324439765826        5.79199338526895     
   2.36403565785966        6.17830893360320        1.76550253931789     
   4.54253432903438        5.82582792618265        3.40907644815347     
  0.370603437112416        6.32623068836451        7.07689725843653     
  0.496883929366274        6.33852512759147        3.94436745379046     
   4.43864149088619        5.57584139211088        7.55471744013140     
   6.57463080125308        1.95129165110381        5.48303635357948     
   2.69365880023773        1.86583953278177        1.49810935611631     
   2.43210288493863        2.02333542604557        5.50910614051400     
   6.44621606692135        2.02022037260323        1.50352020725043     
  0.601604529633046        1.58713879571264        3.24917251588555     
   4.52522016274774        2.46903623779845        7.38418558063041     
   4.52819147003346        1.96752687696139        3.77474220498536     
  0.823141716742622        1.81241153095532        7.45266247701737     
   6.37077943893649      -5.869464917130996E-002   3.56207460943114     
   2.96906108590223      -1.068434428831253E-002   7.28843258611659     
   6.77123792092724        3.90802845977935        3.72968330311215     
   2.39183583736096        3.98747023645116        7.76340420791583     
   2.37646265275216        3.85200463298557        3.59699768844714     
   6.97280039611500        4.03059122891395        7.47107133224985     
   6.13974015532485       8.574260846816642E-002   7.44933215676063     
   2.67455852542913        7.89114143181979        4.17584667438959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.553653142517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369279781208458      -0.322343963237122      -0.483323037308003     
 -0.412548035747383      -0.155464203856477      -0.217394841992955     
 -0.115024889179889      -0.406320456333346       0.591599773777233     
 -0.197021256793879       6.238753505915714E-002 -3.196113271057444E-002
 -0.239284831580754       0.203550549356648       0.192850359954221     
 -0.235582023229535      -0.725982955164465      -0.841501452395444     
 -0.392936302068100      -0.677548718185535       2.966952643293302E-003
 -0.188903030891467       0.292278146390354       0.739090314790534     
 -0.242467346582337       0.412371687629438       0.956905865086022     
  0.712959254048877      -0.226382441880654      -0.423368451420085     
 -0.106536214871525      -0.457065112916818      -0.788680328638748     
  -1.16137486986109       -1.82827213188583       0.475317904074179     
  0.143679267669218       0.865194917124370      -0.910353063544297     
  0.412251181455501       0.838669835390273       0.172634153417215     
  0.493693824556135       0.742706865433823       0.104163958528634     
  0.369488835117280        1.42641259490848       0.550321931560176     
  9.444837544956630E-002  0.505603496821081       -1.56701813791229     
 -0.285019612996774       9.130268638020052E-002  0.778431656963768     
  0.718214861913199        1.32946163401111       -2.03011167420292     
  9.612618346815650E-002 -0.198499402606503      -0.637669728577396     
 -0.795415915482373      -0.251629178840086       0.257750033038959     
   1.46156033606867      -0.150770733512966       0.817938373699338     
   1.63907058006246      -0.658412745171637       0.189864029626223     
  0.836415515377716       0.238819072000868        1.82029737239388     
  0.229282111392293      -0.133061973248651       0.133248656782577     
  0.401576832536921      -0.488220661351889        1.37738457155136     
  0.472189488484218       0.286478341777020      -0.708340381746598     
 -0.237649736774239      -4.065636331718898E-002   1.22244561380011     
  0.249932163676249       0.866540567583833      -0.165743428529478     
   1.43088209268145      -0.196672121525470      -0.187857091273213     
 -0.208942095989808       0.598946808113138      -0.314045940713146     
  -2.83925557259644      -0.536622559527322       0.173383869409352     
 -0.775973470953442      -0.252057901943772      -0.281954415092439     
 -0.253309293818573       0.615745366750633      -0.181990839236386     
 -0.449049818455489       0.109028548985290      -0.353952591662559     
 -0.432163934239480       1.437408705074896E-002 -8.935394782970635E-002
  0.163269195335329       0.836431344374650      -0.701948258767784     
 -0.803283568548877      -0.758743437444814       0.928015844004101     
 -0.162683658853979       -1.03030106326845      -0.223049860412042     
  0.242877658558861      -0.834301073986909      -0.346080050469022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.45462787459257       -40.7192166552294       -28.7463714789710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3661186370524       -33.2595614993613       -17.9666203470716     
**************************************************
     Configuration num.    492
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.549677179180353E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82769958799859      -8.953052672041618E-002  0.135016323137292     
 -1.679248320702694E-012   7.93283993101350       0.357511962292078     
 -5.727713130015284E-012  1.116807306268796E-011   7.85979022239738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.55996945269782       4.539088540934878E-002   5.43176176517184     
  0.612566102196247       7.835460835638103E-003   1.40427726400854     
   4.44066417538668        3.93277488886951        5.34389606248317     
  0.628407635762577        3.88137780356801        1.57693477118140     
  0.737193930736429        4.02604630417390        5.58320387523415     
   4.53118567329405        4.02544872295462        1.77007308438007     
  0.642488858594608       0.316372223888405        5.35430041298309     
   4.56508173917091        7.78122183995859        1.78940961478121     
   2.46073175337064        5.92450763579569        3.71445739641965     
   6.37253367423535        5.93393353920941        7.67388105924987     
   6.47174448303128        5.90463341892135        3.88067055797334     
   2.60060809062544        6.03281445292157        7.56671170157161     
   2.56451215100724        1.83234710189432        3.52421183112428     
   6.44669287571270        2.02823749906563        7.45308007083989     
   6.46899477082372        1.88856104699762        3.53872407683874     
   2.67039579060898        1.92525734219236        7.44039731445719     
   2.62894549618493        5.59857165956019        5.67954374417314     
   6.72720988411266        5.88430160033560        1.69432533222500     
   5.97623436150038        5.66091180582055        5.79152427686762     
   2.41302813063802        6.13669428696850        1.69174973001727     
   4.49657594158527        5.77568316553673        3.39937475904488     
  0.365885657188322        6.31403814317372        7.05073353156595     
  0.514299425872422        6.30623650135641        3.93412257626380     
   4.38087184180044        5.59401698184268        7.59017599602780     
   6.55678645039160        1.96903904146889        5.45336939451717     
   2.68591518557918        1.86992578462386        1.55102572215105     
   2.40834902704298        2.01061800062903        5.48161902899286     
   6.46506495647570        2.02334005052162        1.48817402849366     
  0.605826213881557        1.64075778170112        3.23183030405862     
   4.51569649208487        2.48214818568199        7.35002053495717     
   4.56040879727528        1.94826987893598        3.72434196623183     
  0.832801841875616        1.83619933812624        7.46075807477648     
   6.34625691103356        7.80700202273770        3.91316649896058     
   2.99153116553780      -2.437831309316118E-002   7.28165534691410     
   6.76790411521946        3.86550900010706        3.71932089657696     
   2.40567864013469        4.03007620202926        7.73991914299231     
   2.36872206656888        3.85553145050275        3.60337254456503     
   6.97759123733755        4.01964984843552        7.46363433670517     
   6.15833026858302       5.622047978775470E-002   7.49155207141922     
   2.66457614930312      -2.627913106094494E-002   3.82917260023455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.385647883220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.427774319051040      -0.269983420360470      -0.286022503658702     
 -0.359005600481376      -0.123888713086992      -0.223846219136387     
 -0.242700351656400      -0.499319886111066       0.483752741065079     
  5.688498841717710E-002  4.633467759092058E-002 -3.303762184432851E-002
 -0.261568250357845       2.507208908708580E-002 -1.126676666329385E-002
 -0.355176639363374      -0.734556183521945      -0.774294754128668     
 -0.513697919079110      -0.649752344585023       6.652281670446043E-002
 -0.187720434690606       0.238092678990826       0.698325774259626     
 -0.142429681207623       0.519791024028767       0.217623872757586     
  0.413578433736828      -0.158378589033701       -1.18047389514836     
 -0.102802503314463       -1.31453395630445      -0.673264503132977     
  -1.80651169524356       -1.87236544802375      -3.628852344416557E-002
  0.226600031791093        1.82567453926286      -0.856578939226692     
  0.396758723431034       0.967081452772829      -0.598348211347759     
   1.08693660201899       0.355662711671982      -0.472815252212158     
   1.23753404453317        1.27412594056166       0.446364377400306     
  0.286805824848002       0.754734180374462       -1.02137150907716     
 -9.781282486163380E-002 -9.652912562186941E-003   1.55789280035071     
  0.453638630168603        1.37990188942834       -2.03420713728700     
 -0.370413422991254       7.651872890217686E-002  0.288952306777954     
 -0.249886663275049      -4.292009647550937E-002  0.396132465870341     
   1.50747805842677      -5.659179906847543E-002  0.925319829257380     
   1.22517042267349      -0.578694666365290       4.304598457135982E-002
   2.33748618282387       0.161184625278285        1.47429970217951     
  0.258980908030467      -0.412560710296202        1.00477677370228     
  0.512921542028010      -0.458624774007803       8.288305546898812E-002
  0.530087813259151       0.338525230498223       0.204003309824852     
 -0.339062418699101      -0.105279039023602        1.53048558843038     
  0.225057424004832       0.440415292157712      -6.086148110827413E-002
   1.42007730965708      -0.448838090088481       7.763230578491832E-002
  -1.15207095338279       0.517478708808989      -0.213009522730090     
  -3.37952782361424      -0.668848479043529       0.215077578425191     
 -0.644828040386185        1.05315861245059      -0.304411048706509     
 -0.414934984575696        1.21965009215026      -0.111141645543070     
 -0.463432537132417       0.389190628770721      -0.473254633021025     
 -0.762478217025565      -0.620976591718703       0.116171557763546     
  0.223406193130420       0.629169190165461      -0.762917105346848     
 -0.995962197976268      -0.884632407369066        1.12926632286049     
 -0.257125648395918      -0.689213555459257      -0.369409155990950     
  0.270318749482052       -1.61296233825305      -0.459416409199634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.35779129181130       -33.4255284663315       -25.2663078842387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3135402593165       -30.8763220105242       -19.0962466807418     
**************************************************
     Configuration num.    493
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.564972231560619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98130439937535       0.169768588882405      -0.156930817141035     
 -1.238040339992770E-012   7.94666393628617      -3.502130268165905E-002
 -5.459521498442503E-012  1.081963526065126E-011   7.91919048415624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.14286799715845        7.94243115942355        4.54738551731847     
   1.15095642124563        7.90593096138568       0.621363640747277     
   4.96044558946164        4.34944150364631        4.37836497724243     
  0.964994242832186        3.91311648173398       2.977023211555724E-002
   1.03439377263425        4.17807677905205        4.35516801373223     
   5.06951188693017        4.22882665784384       0.234864321467984     
  0.872187913061683       0.343334016422050        4.28998453531856     
   4.87360354433683       0.151269968535346       0.371822064461535     
   2.91704017767412        6.11056264041943        2.37612381011054     
   7.06992664230167        6.24492688065132        6.21299080431779     
   7.01984521240373        6.18929669354200        2.23964420631033     
   3.05853532648875        6.01836714713807        6.32000689133718     
   2.99426835808212        2.16948959461307        2.30905556847602     
   6.89320071416910        2.12753925564424        6.30313836798819     
   6.86441230399785        2.31053370419023        2.41099605264903     
   2.84727601121903        2.00277880969225        6.28781598052476     
   3.27155378829489        6.37083603123220        4.35397078221033     
   7.11381749498232        6.48123876296158       0.437474474454173     
   6.83961819290891        5.98617012757746        4.32722764691684     
   2.65823622919837        6.02730446587448       0.410898293146693     
   5.00687125490844        5.78461992312071        2.07890810642030     
   1.09982108594349        5.81578731107608        6.29191466845156     
  0.978629074740040        6.49534935858128        2.56472014904449     
   5.04185310097663        6.18743996540840        6.35880763040719     
   7.12056069737318        2.45473748260160        4.27197047518706     
   3.26971199144103        2.11892748178504       0.401790491379862     
   2.51976551114583        2.00629671517351        4.40262989743560     
   6.67648123607472        2.10353255603345       0.373057948252752     
   1.06144076129137        2.16385066209243        2.24714022411361     
   4.95029961406600        1.65835207846413        6.18000867363642     
   5.07257010380032        2.45047584845310        2.83977148671436     
  0.932162884475152        2.28481119456293        6.61773505058083     
   6.63806836617310       0.246909740429876        2.56454524142198     
   2.46044679206116       6.905766145465886E-002   6.33207149396527     
   7.32221957824035        4.29312758078543        2.17972841525057     
   3.35640804663154        3.92576655749321        6.32212064466442     
   2.69025589191813        4.22369301391389        2.39815329576587     
   6.94997755397745        4.19823815854086        6.41063500893198     
   7.39058665431274       0.224606670478054        6.05191427322926     
   3.26513172364423       0.214921676230494        2.31488106491310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.482070985450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.558975777952833       0.347590092959481       -1.74969305223113     
 -0.798223414153802        1.01951947029437       -1.14520523481387     
  0.299209190313478      -0.385593990331156      -0.179487328201111     
  0.416039978176720        2.31368082620894        3.28130473026640     
 -0.417677317992743      -0.429985742402776      -0.347036844254429     
 -0.113667631389678      -0.481814180902747       0.155263041466196     
  0.261819234531216      -0.682860477698312       0.200124733496134     
  0.576295020354624      -8.884038449133741E-002  0.435400761784711     
   1.69902679824337       0.566044061936000       5.116102230199020E-002
  0.429851282761295      -0.696169287948769        1.61451902539297     
 -0.981689073889910       0.426503907419189        1.79889415010609     
  -1.70434611988198        1.11336265355688      -3.569032681937946E-002
  0.290890652327276       0.508131251991640        1.85908985566455     
  0.699675937112691       0.371599019811804      -0.226744374983380     
   1.63515683182685      -0.381361451767671       -2.16872030998764     
   2.20520618852253      -0.607968007557098       0.673801811223275     
 -0.336587480644953       -1.21173793556424      -0.285796433696670     
  1.530820668432791E-002  8.542144353928093E-002  -2.60693754364113     
  0.246544555157401       5.952315378769572E-002  -1.00990983089005     
  0.850527529599890      -0.162274456791244      -0.230053687851650     
 -0.328465053692102       0.284084996206444       0.380136652477360     
 -0.844969924448810      -0.523253146097439      -0.571190014800561     
  4.988654173201128E-002 -0.341298968808254       0.654858942997656     
  0.458864686195574       0.466252598834489       0.609453052963642     
  0.621801232206444      -5.001595235388617E-002   1.76456489692298     
 -3.340946769509243E-002  9.890242622570235E-002 -0.544982282461485     
  0.737413057123809        1.01698123838734      -0.600659197748035     
  1.638499871501916E-002 -8.004010234073305E-002 -3.820795667324312E-002
 -0.762986737990491       -1.12118832261632      -0.457238579444455     
 -0.641186229906251       0.528321005185743       0.161956696503894     
  -2.55050164081471       0.138660909166802      -0.683865168635897     
 -0.231298349423453       -1.74498977511678       -1.69682210462555     
  0.332987672437557       0.368278581193041      -2.670251266634473E-002
  0.736740813563985      -0.101774753475239       0.728359591496593     
 -7.903344343918527E-002 -0.638982843585406      -9.673495160243836E-002
 -0.406404326010522        1.26872259647741      -0.428732783896723     
  0.344053497977344      -0.966352889047283       0.488447941297532     
 -0.823838558426420      -7.851895230022775E-002  0.128718948519507     
 -0.877477190259971       9.318702892535131E-002  0.352207759477807     
 -0.416145900627499      -0.285428311665682      -0.183871606011317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.7017828925893       -60.6684933486797       -47.5776263317490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3639821611070        14.5318262318158        11.0582683884657     
**************************************************
     Configuration num.    494
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.564972231560619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95432900224315       0.186365943388448      -0.132730293684593     
 -1.295882665430927E-012   7.94847474288220       4.843087477675873E-002
 -5.457254444146668E-012  1.081677124575673E-011   7.90444609358889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21306677417381        8.04659224053824        4.59008931476637     
   1.11390943603044       7.446015303771431E-002  0.593645041695931     
   4.96622283065475        4.42614694568513        4.40764138037001     
  0.964251824953109        3.88431078556963       9.161148144008507E-002
   1.05708088338405        4.16738298306139        4.36632374915683     
   5.13868247999443        4.26734349729740       0.261115537955082     
  0.815898834047465       0.339538338686082        4.23401551513754     
   4.89270616761271       0.154349927185328       0.445154426348735     
   2.99984686441998        6.08147294261828        2.34733590367069     
   7.06252967094094        6.33609374756467        6.26447502210922     
   6.92053167920984        6.14305571779383        2.38112863205416     
   3.04826572923912        6.03372556090492        6.34246992861301     
   2.97945067197905        2.20460003071616        2.39442581034901     
   6.84612900340390        2.19225694646134        6.24275823581159     
   6.93509492436279        2.26675826599754        2.44729961074493     
   2.99865325846940        1.94305175326797        6.40376159377186     
   3.19977686313807        6.08986178766353        4.38394802827064     
   7.13048283780864        6.55515555994555       0.257422153299044     
   6.81076196080859        5.87963373731471        4.26493425538854     
   2.98221594437631        6.21367193509335       0.383114391530525     
   4.94433075869233        5.94588584776884        2.34402729362218     
   1.08644672390505        5.75112777876314        6.13593345562592     
  0.958029138258954        6.25923400817891        2.75139068552442     
   5.07818878161520        6.32135571256328        6.57149592980789     
   7.02374217704665        2.59316030860239        4.46694708313132     
   3.02998674553976        2.16648888489803       0.355695366687541     
   2.44923746684844        2.18546645134473        4.19064216086851     
   6.74721486660570        2.06259898222382       0.504113456676773     
  0.795730557219079        2.02464845300498        2.15721454665057     
   4.93130142469863        1.72190581306044        6.27667746312012     
   4.79646320676293        2.54941416810881        2.50809988565636     
   1.02315047880820        2.16417483616034        6.28131262300092     
   6.68874306205478       0.220744392104122        2.65647505454147     
   2.58958544641872        7.98565364235635        6.41134721562395     
   7.28975065549008        4.22047064942686        2.17080158950007     
   3.44333660439847        4.06488753039329        6.27674076788556     
   2.73922387630165        4.10373679265333        2.48683938286923     
   6.80690590296397        4.17905308478877        6.74654074090358     
   7.35638342818579       0.310698546133144        6.19024443475578     
   3.09091102389642       0.197294423726812        2.43384159442746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.391703181092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.38259298402026      -0.374994257627392      -0.912692638139249     
 -0.718831752797165       4.391561300058196E-002 -0.551035304448248     
 -3.563123507650654E-002  -1.34021252602177      -0.329683187761379     
  0.208090574911984       0.403160750460415        1.30776757656294     
 -0.220247954236950      -0.118454252056176      -0.548248633636778     
  -1.23403117143348      -0.285092244447132        1.49669691061039     
   1.24878028577592      -0.676456712376324       0.671084810191664     
  0.618444909236448       9.164561894537561E-002  0.431860830654911     
 -0.665825684855720      -0.134686641285234        1.39715971285437     
  0.251800221469267       -1.84027422733749       8.343217638526651E-002
  0.980304566500264       0.520586740740904       -1.31385118585943     
 -0.704980710021224       0.917277887429576      -0.236641414090445     
  -1.34251214999350      -0.297601999922356      -0.770844856656053     
   1.28164747442798      -5.550305737591906E-003   2.57787659520608     
  -2.16572373112433        1.05015633440910      -0.820472759372286     
 -0.700157288182624        1.10223687718884       -1.77725000208819     
  0.149216690572420       0.346677023525586      -5.088996205513387E-002
  0.174483899177808      -0.233309164612262        1.96333867537142     
  0.243993564161028       0.624771349494125        1.50597128781723     
 -0.281546201337304      -0.542371016216721       0.655016337444726     
  0.453700100880935      -3.854031860084664E-002 -0.665405142625816     
 -0.320606030060630       9.305466080783166E-002  0.649688972376270     
  0.238472807341796       0.317919832872463      -0.626895581964985     
 -0.335867007302675       0.497843840572986      -0.512768695434813     
 -0.461623443827333      -0.270410461426970       -2.38422667560138     
  0.120148617016167      -0.121620367989449        1.15850999577660     
   1.31121662614200      -0.596988974905547        1.53281947294160     
 -0.534144942430735      -0.461426663904708      -0.758846854354926     
   2.27959396750076      -0.831007022968629       1.974638038128708E-002
  0.284266202346951       0.231584263566617      -0.127561774877680     
   2.02146796909977      -0.277866759252887       0.612338455214093     
 -0.490644343023788       0.691214790464874       0.543356294045803     
  9.620026847907136E-002  0.347215711998139      -0.130712596945374     
  0.249074383898814       0.155636026029608      -0.236869072725601     
 -0.347835920320261       0.452635348388571      -0.391880665596293     
 -0.596109704947787      -0.512910999848646       0.407406406703953     
 -0.249809086963030        1.30473673876660      -0.718501823433213     
  0.841473521962443       0.397985032700633       -1.90532672522817     
 -0.313985171866393      -0.332076265862822      -0.864701056169419     
  5.944553919396014E-002 -0.299910562681764      -0.394522406412110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.6951671453337       -53.1595964843394       -39.8923139792109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.7273343181452      -0.192562817347540      -0.604507152478716     
**************************************************
     Configuration num.    495
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.564972231560619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94498426316604       0.192717792897362      -0.122246119041897     
 -1.318713218700887E-012   7.94448603456470       6.660466757499249E-002
 -5.450307138530463E-012  1.081740969034150E-011   7.90132715035006     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.20972995538414        8.05924067980474        4.58838973314494     
   1.10122587140817       0.100378163339767       0.577797566811653     
   4.96636580625464        4.42800765293233        4.41946368271648     
  0.964072195169611        3.88186899377622       0.117587545414948     
   1.06007062851806        4.15722442997323        4.36803704557459     
   5.14396657842427        4.27012163543070       0.282516653849482     
  0.818989425774584       0.335315245680886        4.22928121104320     
   4.89580595015390       0.156055738422233       0.466157798283244     
   3.01270087069081        6.08429205644469        2.35480125521090     
   7.06100821710379        6.34260224920385        6.28765363132871     
   6.90114883600539        6.13735988592039        2.40742079114322     
   3.03666937850110        6.03929323349171        6.34905590967088     
   2.97180578626969        2.21392387505128        2.41583710793484     
   6.83785142868465        2.21102008807740        6.25553337232693     
   6.93540764164806        2.26084897661945        2.45455520701717     
   3.01922211593057        1.94748900485794        6.41532927153651     
   3.18602387249707        6.03618199851385        4.37465438947782     
   7.13615687052731        6.55706432457960       0.244315443675723     
   6.82068060729706        5.88707148861615        4.31181772302060     
   3.03388025740647        6.22313093582211       0.419589038258603     
   4.94397433211408        5.96435536034693        2.37480486933005     
   1.04996484158483        5.73737941453371        6.12521284685729     
  0.959391323146067        6.21793544649552        2.77576395155205     
   5.05471542110781        6.37850123723045        6.60303504676017     
   6.98378137862911        2.61092031740099        4.41436124430427     
   2.99123930134970        2.17457521716088       0.403735640514726     
   2.49345177802084        2.21740646057842        4.20307534598796     
   6.74805366304678        2.04064462569602       0.503130207481438     
  0.832739298490097        1.95401240710022        2.13810832384979     
   4.94095044523035        1.74640657375726        6.29947259131236     
   4.77701710727475        2.56259767912661        2.44755399232644     
   1.01420008381009        2.16569612148196        6.22663327296714     
   6.69807736599378       0.244972406826453        2.68435497153220     
   2.64606464059262        7.92080646153908        6.42832457972471     
   7.25185697506124        4.23385338782111        2.16733242864095     
   3.42915696190063        4.10056496226025        6.26866786510135     
   2.74172327723042        4.02861588720663        2.49438236173737     
   6.78809481164503        4.20447081846529        6.74754608411078     
   7.31553800098420       0.254015286769213        6.19348234009948     
   3.05309511296343       0.198827835849645        2.43292152393637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.218253141040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.43987818446778      -0.315217388768237      -0.593308645212832     
 -0.580184437027365      -0.149408336774033      -0.553960298851914     
  8.988869221599664E-002  -1.39894964834020      -0.329554177448075     
  0.143833720274019       0.296014261191220        1.11742898158866     
 -0.295441829894070      -7.320126998350776E-002 -0.507352196670577     
  -1.37015007132936      -0.276455132480230        1.50459425735845     
   1.29729764941714      -0.617512241805496       0.635698224535160     
  0.569408569525826       0.205858400491076       0.358470259182455     
  -1.09824043786677      -0.379799012366490        1.78206547588642     
 -0.293403898138248       -2.70356014855631      -0.380886278437981     
   1.41255117954220       0.760669341642283       -1.04344995911520     
 -0.512476580523888       0.563608740994369      -0.193922971867844     
  -1.14772902409003       -1.49985267050121       -1.19855640508332     
   1.48595355253386      -0.237216181095215        1.62907348170897     
  -1.79886247780932        1.23263160447938       -1.18100738308337     
  -1.15720942907135       0.807055078109942       -1.60087858110365     
  6.661738257431646E-002  0.537852169994413       0.286616441745759     
  0.161612989188832      -0.317405719659615        2.73518022773901     
  2.268922570944433E-002  0.607612453702908        1.02301951824757     
 -0.552595373410275      -0.613846649244076       7.219633963225426E-002
  0.475616671326456      -1.680866527161842E-002 -0.632406468027541     
  0.174858326916491       0.165059391082626       0.799119017479901     
  0.218405916228862       0.368637862856811      -0.786826657282601     
 -8.175432408555897E-002  0.223819327816240      -0.604979209653064     
 -0.391279414921287      -0.476715381336902      -0.934659111965219     
  6.945691829448894E-002 -0.202982824895541       0.354378337032655     
   1.09791034955542      -0.973715512402535        1.85934665997750     
 -0.352976466853101      -0.344866476209810      -0.832833099467678     
   1.50981934351700      -0.359872104913117       0.371246205098966     
  0.150236098934811       0.234284468686806      -0.173711410855247     
   2.49742464036189      -0.262934664196956       0.689913781367278     
 -0.284532953107692       0.508709267838288       0.830116425952561     
  7.723569148636263E-002  5.725820771879401E-002 -0.284117580827402     
 -6.934244555149417E-002   1.57937003435282      -0.267841038587919     
 -0.219516390368597       3.828357696924129E-002 -0.486302298802766     
 -0.473963875207311       -1.04701500111172       0.669167931421010     
 -0.526791388364876        3.14614007696058      -0.811643787614954     
  0.947934554036523       0.153042449109320       -1.90895228701277     
 -5.051365955029716E-002   1.39011217967809       -1.11570953634323     
  0.215817459896694      -0.600282512168528      -0.280643278546615     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.8672934405786       -43.7054679317876       -33.4869085861873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4237072134765       -1.94725441797861       -2.17467924924697     
**************************************************
     Configuration num.    496
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.564972231560619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83035817691459       0.175601555660669      -3.752515511260174E-002
 -1.442761901105537E-012   7.81595632025214       0.248857316944461     
 -5.298487218343377E-012  1.054567148958751E-011   7.84525744270125     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94035882236835       0.228075935457282        4.28781404123109     
  0.960920889444904       0.261444508971823       0.283154719139426     
   4.96033617402740        4.11725515028983        4.52972800791767     
  0.996747954013127        3.85283656476866       0.490982447526762     
   1.05191598709769        3.98836346204644        4.32575966471320     
   4.97973045462859        4.15918271129191       0.592112125039838     
   1.05702291005406       0.169433050003420        4.28106960856744     
   4.92282536120376       0.178994813481402       0.680730295105938     
   2.93798875615665        6.01996634435497        2.59924262086809     
   6.87361920804558        6.05047127081702        6.54332064392881     
   6.93110612686542        6.09522899200751        2.58481859925841     
   2.93427487788109        6.07765543021760        6.47956578221205     
   2.95789257500022        2.08331075101923        2.49619977813050     
   6.90346195057370        2.25360799976856        6.30875507819594     
   6.83047041541632        2.18931673704726        2.25797072201833     
   3.03059890838434        2.14453279208371        6.38910743449704     
   3.00057841634288        6.00717529805725        4.52170305638225     
   7.00865728167764        6.26525989725438       0.470444175298924     
   6.72003066779255        5.99615183445792        4.49496706448247     
   2.97995286087977        5.92541035429369       0.566613015627065     
   4.91339319505433        5.92597981148459        2.41656418498643     
   1.00457396655217        5.74812313422609        6.60572073431797     
   1.00154329659179        6.20144760658530        2.64550578979247     
   4.99283168491977        6.44795913674384        6.48864150379953     
   6.77485990951402        2.50834613005426        4.30446025659815     
   2.73540563593470        2.00242580645218       0.499434128893032     
   3.49521916315022        1.99530854675251        4.25276431414594     
   7.00496356689778        1.79818352300894       0.418483516014054     
  0.877412552692891        1.94236360948220        2.69870263819144     
   4.99030864332020        2.10885995640580        6.50101286599643     
   4.74505653685680        2.41799929588873        2.27426877313087     
   1.07776307089930        2.36145023671704        6.34694394314980     
   6.75318768616062       0.152343007160875        2.50890966875406     
   2.69337051450997       7.813945179003028E-002   6.30049263953835     
   7.04447227572146        4.11815849403133        1.93104206052937     
   3.14042664609418        4.10392675967252        6.59554391130710     
   2.65596596893265        3.87649079978465        2.29658764472187     
   6.64989082438827        4.17049396255866        6.40998119067537     
   7.07442977639484       0.277030542480035        5.80768823868724     
   3.23301249576497       0.216171268803377        2.42504934396821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.906629137800     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24093547459320      -0.854699312452614       0.654499268000579     
   1.12783662174562       -1.62208677803158       0.194476931188130     
 -0.238121131891231       0.134932900316329      -0.193679821639341     
  0.966253468879929       0.852107825942107      -0.642136056964695     
 -0.502751138835825       9.567299041845070E-002  0.391424751307236     
 -0.881113429507427       0.353436994994038      -0.565340820327381     
 -0.317067846259113      -0.487695482333047       0.211634312844683     
 -9.416462575104764E-002 -1.783838924656299E-002  -1.29022168866800     
  0.178677811463870      -0.277062807368158       -1.56624492560683     
  0.540739888090791        1.49406259819257       -3.68676036110185     
 -0.630177976323507      -0.956599339783284       -1.71878939843077     
  0.880747288360602       -2.25765567451778       0.644302801261890     
  -1.96792842111105      -0.549058838645649       -2.14061085423955     
 -0.273670816430331       -1.35701796916098      -0.791134608440713     
 -0.712070312790462      -5.338193753314145E-002   3.12181048080253     
  0.452603909583253      -0.797353941444257      -0.442384960883600     
 -8.434566941910075E-002 -0.246795565733987       0.420568168587592     
 -0.300845922199883       0.617242307729916        3.22056573910492     
  0.474755033300141      -0.722423782880441       4.802241280558326E-002
  3.159841861505368E-002  0.586175637164015       0.863925077540085     
  0.467745843021221      -0.425531835308644       0.255621257847107     
  0.163228671703450      -0.238291709642092      -0.749541408103556     
  0.332647749513701      -0.185133666531747       9.652854049552621E-002
  -1.53031343108454      -0.166057780597081       0.350768720579928     
 -1.575847908663961E-002  0.281196829639563      -1.151238549648136E-002
 -0.253727314595359      -0.405427775995928      -0.293084788196580     
  -1.42555325679591        1.58116405139850        3.84639549381670     
 -0.732913891211193       0.738249567519495       -1.34731146054713     
   1.49746501376709      -0.170732061780736      -0.562987876844958     
 -0.300200789129571      -0.484859143390277       6.229604476809948E-002
   3.68971511372150      -8.102527641050343E-002 -0.887769264021128     
 -0.807755718514422      -0.465041490299601      -0.931657532835369     
 -0.539322795552033        1.66349220247694       0.284384231997302     
  5.598930891380072E-003   2.95368201388939      -0.258504224304537     
 -0.493402460134013       0.362078220622574        1.16081455017038     
  0.554481112674177      -0.527690913370075      -0.869335430173333     
 -0.335763232438800        3.59600829538782        1.00186546950749     
 -8.708542335552441E-002  0.112465596796096        1.07363147482807     
  0.187221114907928       0.178062055829057        1.13549816078999     
 -0.263168208169861       -2.25231245255615      -9.313453080582396E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4783141391952        28.5411747914191        17.7761884250498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.0998192830750       -17.7320853635023      -0.844726607640078     
**************************************************
     Configuration num.    497
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.564972231560619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01662679714531      -0.264803860954293       3.844287198000215E-002
 -1.179673564645805E-012   7.78812425325318      -0.195656478327168     
 -5.365741925954292E-012  1.074169074281473E-011   7.98092661210618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.29585453677569       0.263169174226795        4.56939421455783     
   1.20755673025015       6.512712361654589E-002  0.323048206726697     
   5.13502167567057        4.02173179779970        4.25875261614748     
   1.06434838971860        4.11006738168155       2.863104014866481E-002
   1.09554889377787        3.99145353502589        4.07199571904872     
   5.15797868577457        4.01071190180081       0.267704223397119     
   1.07451906380285       4.308064356362042E-002   4.15046745614557     
   5.16598983263972       0.100663920619681       0.187986547481305     
   3.19261360816043        5.80319009336805        2.09481175642781     
   7.18679072612611        5.66723460788239        6.22564310720529     
   7.23394463749188        5.62662522954250        2.21452978614216     
   3.21459741738268        5.74176917217994        6.06861347100908     
   3.19131967733044        1.87953283299305        2.35802348219249     
   7.25909844134901        1.83547733002494        6.42022346294999     
   6.96547022432521        1.86709967345385        2.36372941408540     
   3.16969874158046        1.89677477245765        6.30438444516912     
   3.26526371308788        5.81555681764106        3.97298817991315     
   7.34782404259786        5.82906793678354       0.308975132699084     
   7.25827862841834        5.76746665061995        4.31364351794530     
   2.91300838916411        5.91065042944823       9.449099976731039E-002
   5.03649594921527        5.26809219120358        2.31590165142583     
   1.20552877907908        5.69246542283261        6.14895344717347     
   1.18630828693206        6.37765467846011        2.12443560721147     
   5.13000110465785        5.87928986661806        6.01256301036144     
   7.03145760134868        1.89363577806581        4.42773823482968     
   3.11313036931432        1.48366261367423       0.347599613129134     
   3.34865812620299        2.33509154337329        4.39272391717599     
   7.24640738519997        1.84431593762925       0.462111372001242     
   1.21884771951336        1.64406218391401        2.33411004245938     
   5.16050138056803        1.68540660712743        6.26802880447402     
   5.24093044546643        2.26063717212203        2.28160798424665     
   1.23941118987913        2.39808837834217        6.40506767468990     
   6.78243964955954      -8.651660472770110E-002   2.66936685805403     
   3.11640221990026        7.68123772005385        5.77694961359429     
   7.31015985704378        3.75873622772000        2.18406172300006     
   3.45703202693259        3.80309571873229        6.46560194386882     
   2.76006054803088        3.95650577782452        1.88857488588467     
   7.08454591841921        3.85606291658779        6.78327102823378     
   7.27161049813488      -0.126857258834941        6.48060708789490     
   3.43077371931620       3.225726889086163E-002   2.53918391126085     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.787150891942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04244938420325       -2.39110820437907       -1.35636830538623     
 -0.432708417320311      -8.196441835439616E-002 -8.386431204919320E-002
  0.205750639219494      -0.468407598281332       0.555433408779396     
  0.871248056452516      -2.074123206934343E-003   1.38759626702423     
  0.502496005852546      -0.238329975759673       0.157741746549122     
 -0.301038085981714      -0.656024949002528       3.301001827819155E-002
  0.260731788558876       0.201234513326920       0.881682672529108     
  7.234200336694185E-002 -0.572256521785258       0.474973565528673     
 -0.639187515255635        1.38438243744796      -0.144396025249239     
  0.464891799986565        1.43748314023835       0.542947123398358     
  -1.24395361093764        2.67678567030860        1.04023599513853     
  -1.40569806305901       0.803151647820868       0.150525378144399     
 -0.369534964326296        1.31178583806999      -0.848911164577786     
 -0.444588610889322       0.748933340515719       0.350988987677976     
   4.62052272860146       -1.29997308217551       0.243151059969669     
 -0.306583387080754       0.269113000727293       0.372482698182814     
 -0.816993030240020       -1.09187010521808        2.19749375982253     
 -0.842940772667788       0.361251226404387      -0.420500266622287     
  8.314087162384057E-002 -0.967525446609758       -1.46532727413974     
   1.26173109662240       0.477435859030027      -0.286612915225909     
   1.78936436711025       0.493050746822369       -1.33036121716573     
 -0.790463482428498      -5.825827612462171E-002 -0.620612644427446     
 -0.387051803735184       -1.01075231764805       0.181523040175532     
   1.69484724359530       0.121266948039278       0.789297445189219     
   1.01806261150170        1.04990272378214      -0.371442424362365     
  0.807083808610895       0.539699432462234      -0.370367531916099     
 -0.764613535051936      -0.467387146280546       -1.31968016984618     
 -0.255171529811503      -0.780391481718268      -0.734493741111851     
 -0.272144343283807       0.626262742600804       0.613401792614859     
  0.541959119003651       0.727023793029003        1.77842818718640     
  -4.20400828738429       0.317760642751815      -0.173314772134084     
 -0.524526615252577      -0.920832478322306      -0.995742018612189     
  0.480554542017061      -0.420013799054027      -0.890656570588395     
 -0.607573753147484       0.958987079828561       0.417436947692343     
  0.825882653602437      -0.218489294586220       0.396627126877309     
 -0.155974150461447       0.702722355783521       3.019383046545284E-002
  0.130611989529742       -1.11395391032152       0.736212113978292     
 -0.674895784936363       -1.59733937565212       -1.61571716163325     
  0.252163094881839       0.114934934025232      -0.257718526963385     
  0.615397088236262      -0.964493051828170      -5.537651180217400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8895394811934       -24.3847009970727       -43.5820392370926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.7163438136200        18.1275032232240       -1.75845171628619     
**************************************************
     Configuration num.    498
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.581533094296803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01337334802363      -0.258909351264933       3.506711366088570E-002
 -1.158152578474678E-012   7.78157617396215      -0.214164590606699     
 -5.362176084777051E-012  1.072189106396292E-011   7.96540783768934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.29974535947779       0.272920777409095        4.54500983778646     
   1.20919688776572       7.753775557414404E-002  0.338620946995358     
   5.14538618010036        4.02425575290824        4.23248792755190     
   1.06393384176154        4.09698256602651       2.558593031704529E-002
   1.09434045496231        3.98307632613528        4.04151829993859     
   5.18160687986645        4.00586290269273       0.248618940584360     
   1.06533564531406       6.867000694970690E-002   4.13760855290167     
   5.16410210454278       0.103162580533806       0.192416503426627     
   3.18663165049678        5.77973459530564        2.05828377567451     
   7.19158591284006        5.66499659009151        6.20299557333592     
   7.23910179836624        5.61590213067884        2.19591210819207     
   3.19126164082939        5.75359942939707        6.04399011123221     
   3.18719558640133        1.87830162441475        2.35454776712531     
   7.26335283488180        1.83982021995367        6.40320488036235     
   6.97149680712508        1.88979593846744        2.34422001286050     
   3.18161887056438        1.89655524337598        6.29495266514058     
   3.25624478609275        5.80596812345527        3.93278573686873     
   7.35146106624808        5.86360450806748       0.250895238886432     
   7.27221387757880        5.71412099051537        4.24604604090584     
   2.94415397069759        5.90774893176142       6.153430481137895E-002
   5.03935519907651        5.22430877755063        2.24359119480221     
   1.24166710873997        5.67772129872487        6.08705361322864     
   1.18466494069881        6.38927530757389        2.09258138533231     
   5.10916116449100        5.88652591896328        6.01412397903608     
   6.99713782153612        1.85710808153704        4.36185161017381     
   3.14786069352173        1.56476638184904       0.329751121421758     
   3.34011743968469        2.36426223407641        4.33510581393637     
   7.27982421512310        1.91230454524267       0.457843614428416     
   1.20608655550030        1.65851477943044        2.29626235053689     
   5.14349505293706        1.67631209841123        6.25377678705535     
   5.18986947134235        2.25818037520405        2.25546180263239     
   1.24887381814739        2.38760160870279        6.40795198573439     
   6.78763677864752      -5.147087058373347E-002   2.68230917630221     
   3.17474978789925      -0.100519203939015        5.97381334670814     
   7.31511601734472        3.75013723595151        2.20345453706140     
   3.50268568770670        3.79965511010413        6.46203911549150     
   2.78345484668099        3.90942325266296        1.85475185349423     
   7.11478736208326        3.83797742786788        6.75497142976833     
   7.31402987974868      -9.791927046121557E-002   6.46966763212715     
   3.43378924047855      -4.430039994607263E-002   2.52931580397123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.911487165351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25062364851632       -2.58205614689015       -1.30479087812629     
 -0.233719203904343       9.398502283020288E-002 -0.182464899851019     
  0.120041865546626      -0.376274413128755       0.565530172267979     
   1.02719529649044       0.105672261149747        1.38486182940312     
  0.580480039486514      -0.206960761316404       0.261490245411874     
 -0.321295177589305      -0.825389795368732      -0.162237731659675     
  0.207631576540646       0.100740652819004       0.836513143973103     
  6.590921061215312E-002 -0.576152373252473       0.474570709632600     
 -0.424333548941603        1.14109011531980       6.552311556336732E-003
  0.398591817786640        1.46293261629048       8.548405401957522E-002
  -1.28517295774302        2.76460025722628       0.501135939918789     
 -0.541946774960966       0.493648728034095       3.673574515609675E-002
 -0.175834386404007       0.743223199597609       -1.09637165908620     
 -0.555352040423557       0.882825084548851       5.007524892327486E-002
   3.06435574553299       -1.44082404531561       0.338511266717159     
 -0.363180243026429       0.498107651913345       7.539024929415682E-002
 -0.785283744697259       -1.21324156681061        2.31726560364478     
 -0.798208178605897       0.187241027241901       0.178741252131688     
  2.984534917573071E-002 -0.700337955077196      -0.837332474315980     
   1.03391533384029       0.475075902356536      -0.122845152964302     
   1.61925695740184       0.742906573471469      -0.885768255945376     
  -1.38157524129869      -0.132441012427921      -0.532626469453045     
 -0.323156719747641       -1.18571153576085       0.193583366458602     
   2.17191259182501       9.890342504875363E-002  0.695935273551138     
   1.30840433561551        1.35478064735406       0.459125472719293     
  0.539857725206305      -3.145649425521877E-002 -0.229248415106041     
 -0.906085832070114      -0.666633049304906      -0.605024632054451     
 -0.268563392142770      -0.895963440382740       -1.12335611096313     
 -0.285070416052847       0.499647342757716       0.779738636041172     
   1.04414372230242       0.813388061433851        1.71165917633540     
  -2.42645612517219       7.138005559963823E-003 -0.160590951345314     
 -0.515363656542190      -0.944545964156944       -1.16251541948374     
  0.554233625454703      -0.788296736610783       -1.22554323159632     
 -0.955037591814901       0.974687976771513       0.351053533468935     
  0.806198048766551       0.202625721761941       0.244095316942395     
 -0.438052235492206       0.750136972874356      -0.268127835808585     
 -9.166083529846934E-002 -0.824674208296673       0.778427993198521     
 -0.817772971886484       -1.15241884269275       -1.71961323806071     
  0.117610184730156      -0.352199870466972      -0.402916236585847     
  0.455236124847889       0.504212933375314      -0.307234714050537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.8599090472463       -20.2922293805933       -39.7961589702357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.4402698890336        23.2580430834633       -1.43529179387276     
**************************************************
     Configuration num.    499
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.581533094296803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00691898671270      -0.252007776444084       3.007483558314631E-002
 -1.140676013442100E-012   7.77521598058274      -0.231528594748127     
 -5.350560047264315E-012  1.070040906830804E-011   7.94979188743838     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.29953669039477       0.276413812535384        4.51537619595731     
   1.21058993961072       9.183145453738555E-002  0.352304090218499     
   5.15475926782599        4.02735982250989        4.20803736900528     
   1.06722314077938        4.08525502592168       2.662776988653383E-002
   1.09377270291895        3.97551741052493        4.01273209125959     
   5.20213941514853        3.99984857767577       0.229903566390947     
   1.05522312397760       9.456924842600965E-002   4.12678868213392     
   5.16136767684643       0.105429844798290       0.194999548621819     
   3.17943911765262        5.75795747417880        2.02258028832897     
   7.19493353364971        5.66773723202426        6.18114211437324     
   7.23770984185019        5.61159106533280        2.17755081231912     
   3.16381993492183        5.76614118281736        6.02105364645532     
   3.18057892335833        1.87909315349549        2.34897903178633     
   7.26369450691744        1.84792409809491        6.38532732659913     
   6.98118674354949        1.91169912921268        2.32480352431331     
   3.19094763861130        1.89770426052034        6.28470215652628     
   3.23444310229210        5.78215784468666        3.92380093193389     
   7.34012061059171        5.89877901398721       0.190126204446714     
   7.28216829816829        5.65632757393802        4.17162228978914     
   2.99370339724328        5.91269550176564       2.908468089738827E-002
   5.06285606027881        5.19130467976065        2.15855402962871     
   1.25528080583547        5.66213718415433        6.01512141163964     
   1.18146559520861        6.38582306486901        2.06278084451878     
   5.11732074642604        5.89733700047976        6.02005895879961     
   6.97909158394793        1.84282542041567        4.30377142485979     
   3.19181455268313        1.64691804805020       0.306084306422364     
   3.31892974591890        2.38258197418592        4.26943683634326     
   7.30207188549799        1.96700681349597       0.440119527579872     
   1.19512081451016        1.68327253684877        2.27216830077040     
   5.13940855868129        1.67690775754664        6.26408002067798     
   5.10016556043458        2.25848810652539        2.22863893490986     
   1.25107092249642        2.35949247404085        6.39143484521738     
   6.79640012781092      -2.929530644499409E-002   2.67343459826346     
   3.21847731330823      -7.712567507165043E-002   5.97832928689688     
   7.33269110328918        3.75146192878910        2.21985647125731     
   3.53782139901269        3.80843978308177        6.45699067935264     
   2.80370727927529        3.84815386230896        1.83450008664218     
   7.12821732511334        3.80657374642961        6.70149329270451     
   7.35633356017010      -8.112284255075908E-002   6.44795567436431     
   3.44103863591961        7.66077550285327        2.28644071437280     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.199887896073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.32768298826369       -2.48250511128617       -1.09465266185932     
 -0.106806544453885       0.213042543489334      -0.232414037676939     
 -2.046846678537275E-002 -0.283370235326667       0.482534447758333     
   1.07173857309955       0.132174701583228        1.22996914499335     
  0.677068990995841      -0.188968531959536       0.339685094135336     
 -0.309907923082907       -1.06136668881440      -0.456527314292911     
  0.164275903734507      -2.893193542553680E-002  0.759796091315861     
  7.787914560066071E-002 -0.634943086294462       0.528343447502719     
 -0.122344688826193       0.665312322750207       0.400009908693057     
  0.290729988368596        1.24771626024230      -0.504682987928499     
  -1.37293795458807        2.83857510480068      -0.175198404728780     
  0.636054505816195       0.323848256826487      -0.111168849683219     
 -0.269677271769366       0.419204582879051       -1.37384078502764     
 -0.644574364661103       0.671149819920031      -0.217185564379570     
   1.37717592476593       -1.57046244924653       0.172150561500248     
 -0.363661243797975       0.852588255455155      -6.865677417865021E-002
 -0.641047295370796       -1.25659130241575        1.83240887303581     
 -0.688665024988580      -5.693635987348139E-002  0.784335098753934     
 -3.417956374638431E-002 -0.378979395422303      -6.462065287255948E-002
  0.675144526868398       0.440557316732385       0.218209978692938     
   1.19468666621477        1.07687250313687      -0.126326599255295     
  -1.64273408606777      -0.185896044021432      -0.368020407700056     
 -0.198242499563181       -1.22470558800600       0.193474302154981     
   1.96921008506612       9.263585172766751E-002  0.543628322724903     
   1.35042276181220        1.46578741580335        1.14623384017301     
  0.182770673228014      -0.539965201076474      -6.356496712414457E-002
 -0.905000377606738      -0.761866019272529       0.212393078721240     
 -0.274627555033190      -0.973388237589576       -1.20303334202165     
 -0.473174106797281       0.302623587437619       0.802943127902598     
   1.37201537772005       0.725387947168188        1.29041789336489     
  0.167462753162192      -0.169905666085309      -0.112668519517605     
 -0.397933298610050      -0.803750097848231       -1.13689927546514     
  0.541642566703601       -1.02266625306394       -1.38291339071870     
  -1.17807912081872       0.723800712315456       0.228732242057764     
  0.693574493646180       0.356286993569701       3.400526521545570E-002
 -0.748548595435573       0.634099956596606      -0.638231168183909     
 -0.293523502488516      -0.224309342817904       0.739005283312147     
 -0.796378705499063      -0.314678012740220       -1.64318633646555     
  6.565532627250596E-004 -0.568202198269822      -0.541711657657391     
  0.374568740662190        1.55723851338403      -0.405339611687049     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.8827087289825       -15.7459026336207       -32.6068009216077     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.0030218706593        27.2898339530352       -1.48597454199661     
**************************************************
     Configuration num.    500
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.581533094296803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91652116289177       0.259989272199407       6.592633607667270E-002
 -1.088544185860434E-012   7.96659853398295       9.121558662927508E-002
 -5.277140574999177E-012  1.078636965101994E-011   7.96021180230318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32019644310061       0.243188154820391        4.25146270806130     
   1.27608970903120       0.237882023383954        7.87785577680459     
   5.20911583154635        4.23126980638386        4.32593489445301     
   1.43119119940518        4.08739189456518       0.265916082974327     
   1.39594955905998        4.48894620130910        4.42960352267172     
   5.23501594361359        4.44986534792500       0.526669756137799     
   1.40422139046085       0.267673367027824        4.18727618906552     
   5.19489271874723       0.434649411070205       0.333438541140418     
   3.38668405447080        6.22097198541764        2.23501171102966     
   7.27767254761701        6.27279599064522        6.43366325716061     
   7.31237427006841        6.41789555663373        2.44472873945975     
   3.37862817872438        6.21109427999282        6.27811740169236     
   3.11112630126683        2.38889063276163        2.29260297826345     
   7.26163937874844        2.34833971710590        6.26533075808889     
   7.40986832997919        2.46624192395131        2.31247933047560     
   3.36706243960273        2.28598136947675        6.25908879462476     
   3.07581942474085        6.15756000608407        4.35026866749801     
   7.10157719144356        6.72497400318793       0.343925632356914     
   7.47525761484233        6.28552568920722        4.38295908586195     
   3.83300574170260        6.28812381217510       0.349505594599121     
   5.23105187759697        6.21625540209454        2.51657621537872     
   1.35521283953374        6.04740451237400        6.41646982508096     
   1.33502851412164        6.28095479168089        2.17204168912727     
   5.23945971713161        6.44859133117514        6.20739038724354     
   7.37132551978735        2.46209802057055        4.35566215530869     
   3.54512843757201        2.55131478274156       0.249714013364966     
   3.00585240964778        2.06905748325902        4.28060572431455     
   7.17613883951536        2.33594495290836       0.340375825497062     
   1.33557790166075        1.78678980621431        1.90855232163376     
   5.36321288946598        2.21795574001579        6.20403895019796     
   5.25235413003732        2.78610899399999        2.59954015658622     
   1.23378336165091        2.43396648952347        6.25727038281313     
   7.24154840014998       0.542309407321167        2.27492245744704     
   3.29036536970100       0.276423426373663        6.35746703508162     
   7.47747250691334        4.36571088233189        2.44583299145334     
   3.19391974115702        4.28277418162784        6.24439031416923     
   3.08152377227715        4.32206994513138        2.38166035781915     
   6.96033180677213        4.33531429149208        6.54700083004601     
   7.31067042859378       0.357517459046157        6.05260963947477     
   3.26017797086241        8.03387398442198        2.09620065801501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.445342297771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.213073059179041       0.468124704813678       0.183427517863715     
 -0.252098780898265      -0.487415299365444       0.908548665382596     
  0.439662821370037       0.619808312167724       0.799794241237459     
 -0.451655853333767       0.377311494042249      -0.123502253345274     
 -0.306826942641647       -1.27025140315348      -0.415619376038658     
   1.15035317852349       -1.23074310941303      -0.282010884958875     
 -0.531589579933911      -0.524566783477704      -0.213973561919583     
  0.373576264913533       0.184158779636814      -0.204245548077119     
  -2.37916280730167      -0.576603882231299        1.23480889865314     
 -0.997013917736793        1.33079460391482      -0.916763187476854     
  0.468943045493397       2.501752977899288E-002  -1.74915377061981     
 -0.877151809948139       0.518831398699825        1.31156737297973     
   2.55352384816023      -0.842275590246759      -3.588240988605542E-002
 -0.443472367590678       0.822878920089452       0.584721023081984     
  -1.91068678290351      -0.675145825524844       0.314410243297073     
 -0.380466323397960       0.102856714874378      -0.661141895326089     
  0.440888299440116       0.965143506178089      -0.915321567529705     
  0.164605236384260      -0.706120864026215       0.871990048361332     
 -0.554548306474147       0.150094751570665       0.591309078291175     
 -0.868698252474696      -0.252093131280800      -0.882104437238229     
   2.02522112829567       4.690416352950512E-002  0.737956079625321     
 -0.524067868013531       0.254969716314517       0.688641407688072     
 -0.301742111685923      -3.257030074580992E-002 -0.287133439770940     
   1.76040381559139      -0.167581363369001      -0.544397361936637     
  0.285723951437131       5.569090941940543E-004  -1.00571769305143     
 -0.386997374412436      -0.118577300439091        1.16012830392483     
  0.480668168110411       0.238480949792891      -0.727907812598516     
 -1.643484644374888E-002  9.474247768962672E-002 -2.917417243391397E-002
  0.213252709373589       0.816190656022927       0.281256109963557     
  -1.72488663630834      -0.156190636499812      -0.269831289993671     
 -0.156196296443741       -1.20599906172615       -1.01542602391154     
   1.42508017868782      -0.349936555143614       0.678121117714474     
  -1.00681213027996       -1.79502838527118       0.765728497255646     
 -0.379098967109313       0.108893126566933      -0.277219399325828     
  0.278372251171242        1.54902750169518      -0.656691428832954     
  0.838920826703437      -0.615593164522817      -2.715329838899605E-002
  3.700096026205255E-002 -0.998402070917490      -0.164366081969425     
  0.194968056409928       0.267572466246360      -6.680847155107254E-002
  0.689230743897286       5.195908297221554E-002 -0.114959288583860     
  0.415501189571786        3.01000207015856       0.477374780560546     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.9099535537534       -53.3202284669507       -65.0505442921057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8488412055362       -3.24183551722229       -4.16362137328210     
**************************************************
     Configuration num.    501
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.581533094296803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91098688932508       0.254569274520110       7.147054587881228E-002
 -1.082578782406917E-012   7.96808280867734       9.906500804085872E-002
 -5.276692553707934E-012  1.078273745354021E-011   7.95764223674794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.34518609232255       0.260989768550584        4.26116532516228     
   1.27117315437950       0.254832772987080        7.86865246787271     
   5.19927814946295        4.21681915124970        4.33795328745362     
   1.41927084657959        4.07528625795119       0.267604273240865     
   1.40029670982506        4.48935956881999        4.42792850859608     
   5.23914985519744        4.47996725889774       0.548621355378016     
   1.39570299503489       0.282149455417070        4.17668401763925     
   5.19204114535207       0.451212308723905       0.315913982665401     
   3.40227715070406        6.21019987694826        2.22651717778154     
   7.27124266871508        6.26702882749413        6.43909783065640     
   7.31298453883676        6.41767907718743        2.45497350529100     
   3.39356078262028        6.21823098334253        6.26025820026858     
   3.11211264485112        2.35140816188250        2.30682676300624     
   7.27565699637163        2.33059427596628        6.29161057292366     
   7.39923250904689        2.45618102813683        2.33247267217053     
   3.36909893306233        2.28235284677666        6.26044635815001     
   3.06125970296258        6.12566872847561        4.34003884814450     
   7.08805004677601        6.77418833963111       0.358431828890987     
   7.44010050506598        6.30008992222851        4.39179381996614     
   3.83374166398871        6.32046070405837       0.363715427402581     
   5.26840944226984        6.31582180082767        2.47473224819462     
   1.32104643239403        6.07687496902185        6.36509212910986     
   1.33362103112652        6.26460536191964        2.23188668070115     
   5.26073607277975        6.40446258660647        6.22206850318860     
   7.41631513153830        2.43087177653725        4.33724352571834     
   3.53491612604557        2.53776513520617       0.265945351339594     
   2.96179569417130        1.98502783208505        4.26692844625704     
   7.17133939377397        2.29356721008668       0.353795687619655     
   1.38867957755580        1.74980230457749        1.87756774569497     
   5.35886268078294        2.27121571027627        6.21531647078322     
   5.24250657056091        2.81572385177128        2.59319219778052     
   1.21193379425475        2.49455796927549        6.25989529501050     
   7.21953808730896       0.510482304033575        2.30374554412789     
   3.24207178095867       0.282097149200822        6.33307781122303     
   7.41777704051924        4.37706538046977        2.48547960013159     
   3.19896429409142        4.28912879430595        6.22339598782205     
   3.05989365339270        4.29216355118894        2.40698787125457     
   6.99061189405008        4.33827636487593        6.55288719814728     
   7.29127589092371       0.355542172044363        6.09914215352144     
   3.26598686886321        8.02672100119849        2.04727608595762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.091175274501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.215474934275377       0.374651041641506       8.297315811735077E-002
 -0.181009369445170      -0.675311363299080       0.930821626126128     
  0.524552617395070       0.766689557785373       0.855012134775567     
 -0.321277449389271       0.398829587197875      -6.468843983408275E-002
 -0.593028499265267       -1.28709319387936      -0.451053774946079     
   1.11708834443232       -1.34998151642514      -0.389735013842920     
 -0.778977339485601       -1.01432259772664      -0.223261275447816     
  0.354025353920140       0.148394560348122      -4.147143553823057E-002
  -2.23628052021874      -0.351445436314215        1.83545517572166     
  -1.09185614249403        1.57903575497801      -0.746008228720550     
  0.309301332638973       0.148463631573460       -1.69544782174833     
  -1.28594971464206       0.544139704758080        1.40588138663970     
   2.96803277455030      -0.470095769076797      -0.282411086257954     
 -0.891391807888754        1.10377707533359       8.368722374048657E-002
  -1.19656402286007      -0.734313108222901      -1.859534697606606E-002
 -0.565362004734139       0.158868914021461      -0.637760131214797     
  0.815498229125595        1.18364423859732      -0.826268366246759     
  0.451338108852294       -1.04662431441710       0.710822303059210     
 -0.478433300366190       7.621499424218824E-002  0.642690421194840     
 -0.833677185942081      -0.537749697569639       -1.57121288322313     
   1.35400966336462      -0.312908600048236       0.855801838115745     
  0.112739089768420       0.161913565580878       0.870405282531755     
 -0.127839454967433      -6.036903471544573E-002 -0.464581111494483     
   1.32867586999605      -5.116323567939941E-002 -0.544947105862192     
  8.164838088371539E-002 -0.105209967448883      -0.323568380675960     
 -0.315750498932477       5.182127276706267E-003  0.905750865907638     
   1.03900761225626       0.796821134986755      -0.454866365442929     
  3.580378719937189E-002  0.231152333787624      -0.134871608337871     
  -1.33685300345193       0.961537879723701       0.500772299388117     
  -1.51600877556254      -0.264064629505286      -0.422110094071113     
 -7.124347350630802E-002  -1.39506022223783      -0.943901645146390     
   1.81361201385136      -0.499356784711315       0.688098468464297     
 -0.813889459827710       -1.22832600226447       0.739742393573779     
 -8.626569204991635E-002 -5.949653058865231E-002 -0.290444084576750     
  0.378521628786359        1.15009196705194      -0.838032939752777     
  0.760301835187956      -0.652391545716836       0.116268133195074     
  0.114256505039126      -0.803308113286736      -0.234639370981161     
  0.127078653535364       0.141490150894758       8.995844302529062E-002
  0.580396873101008       7.856313220214065E-002 -0.303537176071559     
  0.237676593053355        2.88798915104695       0.595361431453846     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.6111344283977       -53.4733316743707       -60.6177376074481     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7701463389551       -2.22347830744169       -2.76752312598500     
**************************************************
     Configuration num.    502
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.581533094296803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90463632656899       0.245091650895901       7.585581048247500E-002
 -1.086479456451203E-012   7.96795716315169       0.104940094975348     
 -5.274302572646980E-012  1.077255183989394E-011   7.95165265180017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36993152178625       0.276806034692778        4.26990174112837     
   1.26431856125280       0.269507265245891        7.85903531222747     
   5.18917349435148        4.20215050473734        4.34737558183516     
   1.40655836008206        4.06387305768619       0.268320320728785     
   1.40347927674483        4.48518201455869        4.42389852929672     
   5.24572230661076        4.50396663793101       0.567592469466975     
   1.38354835904103       0.292898427623960        4.16404714454171     
   5.19034529911765       0.465519983914944       0.298048604427745     
   3.41007561623654        6.19453370117357        2.21746342172473     
   7.26214490515024        6.26153923443282        6.43753374596178     
   7.31301451667866        6.41183718182920        2.45892925281976     
   3.40735279352295        6.22469002584986        6.24051264481353     
   3.12056095399236        2.31218100746321        2.31837930534698     
   7.28813040132263        2.31176112751641        6.31533805954851     
   7.38355599716988        2.44028944441641        2.35131400283366     
   3.37004753053712        2.27623610048087        6.25702805791585     
   3.06116740951474        6.10364438172518        4.31637846359150     
   7.07631692313350        6.80379385080507       0.383590066231922     
   7.39730940396534        6.30825012254287        4.40600740140561     
   3.81901281221823        6.33737612490845       0.355000178520056     
   5.32552184137899        6.40987606667673        2.44337275356195     
   1.28881828908393        6.10526918642104        6.32856436150481     
   1.33348091897321        6.24429842865465        2.27971566116197     
   5.29926399428309        6.35716627761352        6.21890588362997     
   7.45576101034717        2.39545168224635        4.31100652663778     
   3.52334412648235        2.52800737443606       0.289257853294889     
   2.93443955883315        1.91245543335998        4.24417130269408     
   7.16853229888503        2.24755478181260       0.363910791178555     
   1.42147190938504        1.72462817296086        1.85458812024720     
   5.32762922148352        2.31534988455943        6.21139981562734     
   5.23590718768832        2.81791268728589        2.57013849777035     
   1.21873078112816        2.53950215177900        6.26817630159200     
   7.18780303585581       0.453639211565024        2.34298171227767     
   3.19628852633937       0.286691480617003        6.29958385298317     
   7.36625560349290        4.39903074725710        2.50899493866444     
   3.21353575636807        4.27796968612207        6.20195128024606     
   3.03907419736745        4.25270305232137        2.42824195899232     
   7.02628557739751        4.34021562319565        6.55918799344875     
   7.27877339841432       0.352301966884272        6.13915915698374     
   3.27456764160614        8.05212034676129        2.00295771499941     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.912452372035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176069511553049       0.263977220880024      -5.750606132306018E-002
 -5.654288951875741E-002 -0.835506559913210       0.964440561334356     
  0.582299001825064       0.795652562163527       0.758999689312838     
 -0.190197803535392       0.407830946803439       3.828419330216778E-002
 -0.788248549746917       -1.23770005714590      -0.441527599565862     
   1.05513955694202       -1.39327595316624      -0.465602426787375     
  -1.02983131061992       -1.51033326473103      -0.235607684015377     
  0.299457494583054       7.450375668582891E-002  0.151180220064936     
  -1.84372458724922       0.410913099385034        2.10542565455521     
  -1.08687398122490        1.70716466872332      -0.480134284406693     
  0.215918345063190       0.220181953512465       -1.42940089212996     
  -1.29869867585399       0.471675771650349        1.37107878479037     
   3.08554661485445      -0.362520666037344      -0.656213727031593     
  -1.26121098903232        1.49457655174812      -0.306615877122643     
 -0.938293106295467      -0.689913206466723      -0.413556113448696     
  -1.00366513778102       0.136495439548547      -0.461660694415966     
   1.02673934011881        1.28484529039649      -0.588478565273056     
  0.693960697416692       -1.30225582983347       0.442139374457244     
 -0.336000026887030       5.428455943378158E-006  0.469574295465975     
 -0.773429015808007      -0.696286336096837       -1.77682861514153     
  7.640765940312672E-002 -0.706692867726551       0.784604930837986     
  0.748929016927414       4.167906327564226E-002  0.910016673350396     
  0.200342531792889      -3.164475948178305E-002 -0.651093944168522     
  0.447407491186342       5.832431831721793E-002 -0.492455880776923     
 -5.265622674290944E-002 -9.303654248151846E-002  0.355885102069618     
 -0.220250622914430       9.459948695358573E-002  0.471928010701335     
   1.60480906931507        1.33823781062680      -7.277964643950320E-002
  5.812757811814158E-002  0.347031985892355      -0.204547228959520     
  -2.23173707188167        1.09463088067383       0.692347268350833     
 -0.616153414260188      -0.438723293253953      -0.532109153777914     
  3.011738268907030E-002  -1.39680820273099      -0.686506053867724     
   1.68859322829613      -0.748131062973411       0.609049542788547     
 -0.487771499159484      -0.233391689557183       0.647382579474460     
  0.194751470739003      -0.252704051055792      -0.271080235842322     
  0.453050018638334       0.424911813019071      -0.950175395526381     
  0.649439650772989      -0.352208346037231       0.154858592205523     
  0.170911946978225      -0.497833665541735      -0.284654594916515     
  0.120416108636090      -3.309940057150100E-002  0.218134711668700     
  0.414192490893488       6.121021777561367E-002 -0.432345636679057     
  0.223723724198137        2.08764525827571       0.746214335270611     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.4477082726082       -56.9334745108765       -58.5913888021531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4811816446117       -2.14177343791078       -2.76579901726384     
**************************************************
     Configuration num.    503
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.563674246180396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87706657938028       0.211730080573553       8.498547201465353E-002
 -1.106121403302032E-012   7.96235627888830       0.133508128476280     
 -5.258885860643593E-012  1.072169277740612E-011   7.92013599877328     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44624337606741       0.323596068142783        4.29134272040616     
   1.24114798023303       0.304062812160029        7.84035723252049     
   5.15740526900153        4.16296087254388        4.38153104880478     
   1.36434530472985        4.03130863661012       0.272416038732605     
   1.39727816312482        4.44870945288029        4.39920593145487     
   5.28229812346476        4.54273500113156       0.622285584127761     
   1.33318986298508       0.300758370608831        4.11095882228373     
   5.18714870024936       0.503478932473210       0.249663771219800     
   3.40346992752500        6.15507869406253        2.21490455625352     
   7.22250176136117        6.26909703869499        6.41824425275557     
   7.30773346181310        6.38877068956855        2.45889207877564     
   3.43386657803623        6.24322356650183        6.19328947750442     
   3.18520396298606        2.18372850065123        2.32018470403536     
   7.30356055695025        2.28146917491257        6.36697857325458     
   7.30268378219585        2.37341886996077        2.39449524153696     
   3.35075136823365        2.26081895989488        6.23667411994043     
   3.17176575771324        6.15043115883901        4.20123135689411     
   7.08576400275141        6.75182605850902       0.498168271339542     
   7.24739730045899        6.30159624353830        4.44752953413483     
   3.67447870828405        6.28685074745407       0.228563515872536     
   5.43147124884087        6.61211416170705        2.42281196263598     
   1.28482662365682        6.16642800104296        6.30371469606241     
   1.37633716487335        6.19045084725266        2.34498656230663     
   5.37146294531236        6.22250088783190        6.17026716320251     
   7.55073971666407        2.28887459358524        4.28310244748847     
   3.47900743120292        2.52889457028593       0.343901677560559     
   3.00877803712213        1.82910901004186        4.17618517456608     
   7.15639876869134        2.12835011027565       0.386438538640333     
   1.33460188354298        1.74175722596407        1.85758689524700     
   5.21940049679632        2.39389502445547        6.14456889545473     
   5.24550202762991        2.69794134261918        2.44384814109025     
   1.36129301865191        2.59209472535374        6.34616733004227     
   7.07610691229690       0.307764067970433        2.51473348533533     
   3.10704682928779       0.280408697755523        6.16732809790232     
   7.25909712540572        4.44039232768388        2.47646252696971     
   3.30204971067836        4.21542089410708        6.13154941778425     
   2.98054395531253        4.10154036107335        2.47644763093440     
   7.15440490379229        4.34344996045244        6.58408465330225     
   7.26946260742409       0.340567008968618        6.20890102036445     
   3.34055889872707       0.277560730137707        1.83614739449563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.984130046701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.390937742109955      -0.104780992048025      -0.116415641568686     
  0.499153617598973       -1.15669505236419       0.940267664315932     
  0.594455919089073       0.660387826291777      -6.537625383079862E-002
  0.129979503909477       0.752950929277988       0.624710029548161     
 -0.512955366927745      -0.575987351652846      -0.108463291016894     
  0.661244755957664       -1.21333311352321      -0.640755861801720     
 -0.445131499842117       -1.71866924415648      -5.696313451834414E-002
  0.254695699424055      -0.338371129024185       0.435351239537212     
  -1.36563941269873        1.62768731779875       0.964324466122214     
  0.623982966507097        1.23726817079452       0.340381880152422     
  0.610948132333757      -0.331177737015465      -0.547653048599650     
  -1.26282611566741       4.617637375138813E-002  0.621417850699872     
   1.29704304924992       0.163785230166264       -1.78964385270012     
 -0.728656706113832        2.35209497808516       -1.08409948179916     
 -0.899581023109754      -6.469824539405875E-002  -1.37453478637643     
  -1.91374182496861      -0.533451190382268       1.446446247410144E-002
  0.621046799594252       0.576982251928929       0.609989905057079     
  0.616805963348266      -0.968043364155181      -0.530469396868106     
  0.365313430716505      -0.338296783344538      -0.229761228681206     
 -0.502488430007340      -0.341609466769764       0.368064182306384     
  -2.74569924341266       -1.57540991077043       0.123828968015357     
   1.12047718520221      -0.250469923511329       0.395219523606937     
  0.288052573644961       0.163855610366833      -0.793911129958389     
  -1.63764552586975       0.341522854591667      -0.255217508376237     
 -0.489953162221660       0.593198418252586        1.23789491868030     
  0.144787416986528       0.153589518976246      -0.810574721167184     
   1.38588404487623        1.15264189392921        1.15224638829971     
 -0.197362379515576       0.539871273823927       6.353376910958013E-002
 -0.474199546034777        1.08513018283903        1.05906139556965     
   2.06842602202830      -0.910392517873539      -0.392396697430205     
 -6.474966110957338E-002 -0.851951572659090       0.444517394264630     
 -0.309841591682352       -1.42635780035720      -0.172844769053903     
  0.815082411528382        2.48594870516031       0.141455882336036     
  0.644640818137516      -0.424520716372814       0.112416508277187     
  0.356344838853591       -1.19868308712795      -0.665934092118059     
  0.143742333763421        1.10507145566756      -0.220240475675054     
  0.283990037654937       0.779011637427298      -0.159576759370318     
  0.120346507228455      -0.416354237450450       0.258372819019664     
 -0.150934415217554      -0.290554102663362      -0.507967898243368     
  0.448679595423496      -0.787368806930815       0.618574950998212     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.5693209532851       -53.9849908507308       -46.5897333091865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4491068761387       -5.63674457103149       -9.14019097705591     
**************************************************
     Configuration num.    504
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.563674246180396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00516898263104       3.192163580230091E-002  7.385768308909285E-002
 -1.154487729399108E-012   7.89701657806583       0.239023361273054     
 -5.199645083390885E-012  1.064073753030218E-011   7.84846730716843     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48438534871193       0.264810496304816        3.97032390006723     
   1.61959455091549       0.155548591846049       0.312516478016318     
   5.57745255279607        4.34513348387414        4.30715629598681     
   1.47182892990681        4.32372924240454       0.206209054800379     
   1.69113857114320        4.10748584478996        4.16310824515041     
   5.49217669624218        4.04985872624081        7.79823716298972     
   1.67139182464311       0.200314049650872        4.17499928623830     
   5.78465605564083       0.110573709423522       0.105316436661072     
   3.62767545514713        6.27582839099790        2.49218787102892     
   7.54965583251500        6.24546654567958        6.31000754761764     
   7.57947070275740        6.23807114534010        2.36875733056088     
   3.58105577333632        6.21768572711607        6.33508430699943     
   3.67688004886427        2.30452581528962        2.27499668596516     
   7.61617962459105        2.15053727896739        5.99584553551902     
   7.44240080111524        2.18433619324073        2.09460488171740     
   3.49488881997198        2.26253141352561        6.24712090471757     
   3.64467403958803        6.31759466303845        4.51421789882588     
   7.77547279232347        6.36413309286972       0.404382156546560     
   7.42063760316542        6.34504948271160        4.36007571458022     
   3.49846718601630        6.04403506465440       0.572651819932381     
   5.55072432266172        6.61183637362626        2.42905092369127     
   1.60784525298954        6.07081267173999        6.21839170495438     
   1.39491631297736        5.98601486205926        2.43083067400961     
   5.56311673352392        6.26875083181423        6.51705297754157     
   7.56995695982434        2.54563137790581        3.99623694608989     
   3.41484522562546        2.56046848154031       0.324399396627637     
   3.92594500171095        2.12223610075249        4.23217708852250     
   7.68017447191702        1.90770034381902        7.94463132619143     
   1.76712807338079        2.36811417795835        2.53658260650833     
   5.72517394717383        1.71748651137152        6.18276538314544     
   5.57122480530882        2.10431936694046        1.74765749590046     
   1.63588309567665        2.06109212133929        5.82539332590620     
  0.105929613696569       0.295254157173829        2.18845867351337     
   3.48472738208624       0.341981129386741        6.36133576622383     
   7.02559163860786        4.41801720690976        2.00640553536535     
   3.85727424534292        4.19023711603880        6.11254697463066     
   3.76429648612288        4.15735800958679        2.63762012107038     
   7.52233967399209        4.19744751636678        6.11544823226884     
   7.71351579770536       0.229595629505966        6.05248566316693     
   3.27716414186012       0.217170564424991        2.17310007368045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.428453657154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.602571079612019       0.558266389178135        1.20517514781345     
  0.198778087034023       0.382843841109701      -0.547062379003998     
  0.593697251135838      -0.264322458055108      -0.580416434421204     
 -6.465877527082130E-002 -0.300630592001546       0.530916782722686     
 -0.292057751231976       0.271518839861817       0.335565930163433     
  0.887311888510413       2.923876763668288E-002   1.62209151820963     
 -0.314374933679141       0.174020384386306      -0.293753084967100     
 -0.536907370689592       0.450196909589376       0.182302678209249     
 -0.468043592442669       -2.46857339773466      -0.701342482461892     
  0.723646879434042      -0.833185074256707       -1.03085415457676     
  -2.34150920119299       0.418965574388166       0.320756148463827     
  8.194433719115492E-002  0.461099760840277        2.46888119424980     
 -0.879241602810353      -0.519082520582247      -0.824186747628595     
  0.158878480827248       0.734760381999043      -2.626681789651794E-003
   1.65741536621018       0.989166850249236       0.471760684153026     
   1.46969663876469       -1.14464716984365       -1.12062261418734     
  0.159088301668506       0.237923900702875       -2.74995907105501     
 -0.251489153303824      -0.182836561216050       0.579295553877982     
 -0.102221378826465      -0.511539227327374      -0.617143367789074     
 -5.652949154171628E-002 -0.117198912474032      -0.715645605592161     
  0.225445325037416       3.081589094817020E-002 -0.363328738612122     
 -0.411798957668205      -0.427783068920743      -0.156059524051950     
   2.88769263359977       -1.00862909232273       0.264908423549109     
  0.406278608657376      -0.360691451816109      -0.217941010447004     
 -0.864350095593701      -0.547079889036950       0.745805821003093     
 -0.461551286534118      -0.146274920063750      -0.283472617009615     
 -3.941833894232197E-002 -0.139146578903095       0.323843896669505     
  0.511764187369271       0.681407039053316       0.953229959348390     
 -0.656807440113746       3.696326522464356E-002 -0.378851629626658     
  -1.29245732168489        1.52293731987489      -0.285577757967782     
 -0.207485548818468      -0.442818067090368       0.588225832196457     
 -0.629526765042662        1.04706568773588       0.191694278163507     
  -1.26316258292902       0.187117396126989       0.187112246341314     
  4.318763900099978E-002  -1.42854627644937       0.235989509595984     
  0.504828871049208       -1.33241795289876       0.146224680031881     
 -0.881519174046404       0.713683050701241      -0.504385231628315     
  0.140707667683660        1.56825006480554      -8.669882068068714E-003
 -2.518602728509229E-002  1.254807619318826E-002  0.661341286854294     
  0.461329950647095      -4.931397837528820E-002 -0.659030722573354     
  0.336667081068537        1.71266449938314       1.299956648731940E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2280235764696       -36.0823571026711       -30.8803373078243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.02884460654533       -13.1149102861269        1.63329694416372     
**************************************************
     Configuration num.    505
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.563674246180396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00801400016254       3.818874752623869E-002  7.603992993746533E-002
 -1.140611799242881E-012   7.88663351017574       0.223600724254072     
 -5.201068557711336E-012  1.064243163320149E-011   7.85605183014473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49027083507461       0.268388111216124        3.95560858277541     
   1.65631910427630       0.162712290161603       0.307755000742691     
   5.58819133131401        4.32592476829928        4.30489231306438     
   1.45600734902009        4.33355678631779       0.177345901528205     
   1.71126489340508        4.12069155059363        4.16034700029334     
   5.50285373961248        4.04022907466871        7.81183078517696     
   1.67366716281733       0.213535956727532        4.17707343767578     
   5.78698412461192       0.128718230283176       9.206338556237179E-002
   3.63073651236113        6.26248381848591        2.47601638813925     
   7.57009094671743        6.23317979129181        6.31665991500516     
   7.60864306763765        6.24118992604971        2.36013559042764     
   3.59165165167927        6.21588119616023        6.34278928934166     
   3.67818024207782        2.30138172844969        2.26623679869275     
   7.62603529110870        2.14894252129337        5.99306450438465     
   7.43636167616060        2.19512722823716        2.09472497490374     
   3.52433682243651        2.25110166201468        6.23766218712159     
   3.63954445677542        6.35020173938373        4.43941466008863     
   7.79130858904039        6.34981114667721       0.437640082945781     
   7.51014283803449        6.30559926096404        4.37348882602526     
   3.49292638624247        6.02615823266540       0.508659985112805     
   5.52466796678006        6.57564664183310        2.47915580164797     
   1.63563198524357        6.07889616032379        6.18231580337470     
   1.48724038854667        5.97872103483398        2.42406983808064     
   5.54283056190808        6.27168488998281        6.51479297099010     
   7.55087298587266        2.56696134956879        4.00691157571734     
   3.42179876391616        2.51769422107688       0.286967175015279     
   3.95259444082637        2.15485775015624        4.24077273753388     
   7.60467244167976        1.93891762634597        7.93632971612261     
   1.81837245456166        2.37148712017192        2.58633512554289     
   5.68577311243218        1.69892394628139        6.21804561022074     
   5.56134170494786        2.04802879202994        1.73012916751155     
   1.60092207455421        2.03918586652861        5.83161846897442     
  8.416365534184074E-002  0.309848297951287        2.17009063229488     
   3.49370581306710       0.352936692317819        6.32766645631188     
   7.02950727521738        4.38750002278127        2.01868927267403     
   3.81346338641834        4.23757563330439        6.12576865871368     
   3.74258979449749        4.20546517881232        2.61324746764200     
   7.49019569174741        4.21646426175885        6.11692678232847     
   7.78428031316444       0.229525982911330        6.05488397561086     
   3.27530868829350       0.246913071753708        2.21429978744985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.806169685140     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.562370049485323       0.622059843937611        1.40489816319068     
  2.048187284727182E-002  0.382027427663005      -0.482967067745942     
  0.441272354543763      -8.492075671436890E-002 -0.577430277619416     
  0.110169565411456      -0.339786759176183       0.540350514774016     
 -0.339012009422048       0.440954222524536       0.470867609627056     
  0.679878088824213      -1.034639634214313E-003   1.40540006607121     
 -0.263910524522482      -4.898425245033503E-002 -0.306374814724406     
 -0.446879419006642       0.121734868790101       0.442040506279920     
  -1.01816951002854       -2.08031455876228       -1.22701042079834     
  0.402996331278370      -0.576864453807005      -0.862408489959428     
  -1.60379413324350       1.423541835021140E-002  0.966671514282483     
 -1.043930096695414E-002  0.640649286503058       0.849001555095111     
 -0.519561012390371      -1.412802668938731E-002 -0.562248825614886     
 -0.573325319590507       0.878154341443918       0.107070329392686     
   1.31260112305693        1.12536089899608       0.404244686116008     
   1.16256663489965      -0.709251479850684       -1.33046346841072     
  0.162376915058664       6.628274381184787E-002 -0.724346504688613     
 -0.260063665738115      -4.971128278799480E-002 -0.315683917335534     
 -0.247527349001629      -0.345898761835325      -0.740379568917843     
  6.816003396862046E-003  4.857855983291392E-002 -0.235000381650759     
   1.04455725358074      -5.129987043067004E-002 -0.766324711206216     
 -0.813945910606383      -0.503377804588063      -2.352286693566190E-002
   1.40064395544187      -0.703339336854075      -3.140157219238784E-002
   1.15911445437383      -0.318574484103636      -0.244843286472039     
 -0.658745948867736      -0.727249025000908       0.603131189247184     
 -0.572935195642803      -6.236323612089644E-002  0.329924323774880     
 -2.601048876263180E-003  5.652784568624609E-002 -1.319018713416545E-003
  0.864075491662488       0.643607217213946        1.04073175680479     
  -1.27496684702603      -5.539148803456581E-002 -0.551011991823415     
 -0.795379866357902        1.63076470409823      -0.643285713907353     
 -8.126216528492754E-002 -0.145990464806502       0.739859460025469     
  0.203702596265063        1.13944670825281       0.330496207064107     
  -1.00904781645941      -4.177897258408567E-002  0.264124024150007     
 -6.901190538147764E-002  -1.64646624244832       0.228549562265087     
  0.592993689762724       -1.07828938619699       0.114115888313642     
 -0.678171852310269       7.958200863888801E-002 -0.474088568624695     
  0.410633452616993       0.798518635473999      -0.106568864610614     
  0.108871739886444      -0.354099207490696       0.713361675889566     
  0.111753273719823       0.108523368189854      -0.480337043367971     
  0.478384259708116        1.13845605322277      -0.264929050111336     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.1420775345916       -41.5908762444756       -38.6720612767754     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.89139902064834       -10.3140891283547      -0.670810679202841     
**************************************************
     Configuration num.    506
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.563674246180396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01042891233427       4.629906253943537E-002  8.045918481636424E-002
 -1.127809473072115E-012   7.87568463159845       0.210490604077128     
 -5.200005231826694E-012  1.065191211633527E-011   7.86112691761347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49788428641671       0.276164544981174        3.94586416285371     
   1.69096588511416       0.171936535829725       0.304166929354965     
   5.59827452778161        4.30662876136224        4.30204030212325     
   1.44261071459098        4.34085571742719       0.150262671771754     
   1.73083318506600        4.13603658220236        4.15915365856691     
   5.51622690603890        4.03321326101107        7.83122298466439     
   1.67492638273055       0.228346401641286        4.17714914341226     
   5.78862392654999       0.147533144978132       8.046726216627723E-002
   3.63069713121060        6.24523829414097        2.45734914776848     
   7.59042489568375        6.22172864392351        6.32550894359433     
   7.63282641649136        6.24479961650186        2.35789969189510     
   3.60195260914089        6.21575133542719        6.35480917445241     
   3.67749738687782        2.29742204440988        2.25630027397417     
   7.63505161482967        2.14959686127814        5.99192465664682     
   7.43254277394149        2.21064727545000        2.09856667467206     
   3.55788627648117        2.23910721740260        6.22438515239396     
   3.64124617493788        6.38461729853131        4.35969579242427     
   7.80172198960250        6.33520806852907       0.473348169135248     
   7.59388536212413        6.26149614893176        4.38008914915778     
   3.48530983396297        6.00932408781457       0.442958845183737     
   5.51858466591354        6.53777509934452        2.51985542712189     
   1.65123550227636        6.08080827737302        6.14699382287227     
   1.60054338213354        5.96374189423981        2.41657988270332     
   5.53555312532375        6.26857141207800        6.50692864471085     
   7.52056762336499        2.57943294940156        4.02091320762449     
   3.42107310025862        2.47661385358547       0.257439611379014     
   3.97405619904567        2.18991543821660        4.25069329804921     
   7.54069554182006        1.98358622319466        7.93906115556629     
   1.85049988692082        2.37885753603737        2.63017226696206     
   5.63033925717764        1.70845287822223        6.24234058001741     
   5.55216472569620        1.99085932449558        1.72108549641608     
   1.56354019407669        2.04015339419281        5.84490970989842     
  4.855457510069120E-002  0.321995567956495        2.15706980677092     
   3.50475065131471       0.342697458183351        6.29241522415254     
   7.04350254117436        4.34055139832241        2.03314226303808     
   3.75989101919025        4.28317214696103        6.13007426647224     
   3.72123305749823        4.25803850749161        2.58730778548542     
   7.45814005552438        4.22638509148159        6.12569376108853     
   7.85263991151848       0.232772723957273        6.04870002476875     
   3.28045510042416       0.295529381883788        2.24633542104294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.836356206644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.492963057213322       0.680894458570987        1.45541640022755     
 -0.128844404829658       0.399887379821182      -0.377273757478903     
  0.327963378583844       8.335582273605648E-002 -0.562404541511923     
  0.256590613236355      -0.460178005849044       0.543546554637709     
 -0.400625119228491       0.563502776599828       0.586599455519129     
  0.469756250257157      -5.738091107045885E-002   1.18170553107181     
 -0.193576148663898      -0.192465848809659      -0.330504214964478     
 -0.339240390152144      -0.111151744582405       0.590258141547607     
  -1.04057909276083       -1.41009483700100       -1.71269036340408     
  0.237691785619454      -0.302303988294343      -0.834302967201246     
  -1.00040388801234      -0.377654807642669        1.61281062001924     
 -0.203280469988463       0.773516676574248      -0.459130013674635     
 -0.249043206275929       0.360922811809235      -0.321299172139643     
  -1.21485311974271        1.03360736233269       0.250842551873734     
   1.01715646747755        1.21130585965154       0.356611349162547     
  0.824976258110387      -0.539198704766160       -1.41473738374628     
  0.147158319234903      -1.627115876525327E-002  0.990668443405682     
 -0.236977972563469       7.090458646230252E-002  -1.27067461242378     
 -0.334290083489721      -0.224665577494203      -0.675228211302017     
  6.893079565655483E-002  0.133746924184164       0.307003751525743     
   1.58481346002205      -0.126052910162391       -1.07463835638175     
 -0.885804544417067      -0.492458234220495       6.904563580881171E-002
 -0.286760912223354      -0.335388939245337      -0.281600535525855     
   1.51342678108839      -0.270222490181645      -0.260163011395859     
 -0.413524859383534      -0.860894426064860       0.549746684993368     
 -0.644411196942987       5.933874282138774E-002  0.806946584993566     
  2.629005443904818E-002  0.187068602808908      -0.368434284150776     
   1.06185802962263       0.564271303427778       0.855344047728755     
  -1.75427765216617      -8.788362129323647E-002 -0.696062493779983     
 -0.287146386002789        1.61328737112366      -0.767384923488915     
  6.973522099525373E-003  0.171913251292671       0.859651413235923     
  0.993426961249638        1.16739501649960       0.393638075250791     
 -0.628720422003837      -0.335452175749853       0.321057600918467     
 -0.226963878196593       -1.34970911032496       0.220703592228167     
  0.621805562533350      -0.738587050762306       5.328047974937301E-002
 -0.417709657264228      -0.735492641628376      -0.403787829741880     
  0.712681378762639      -7.456694547040302E-003 -0.174633946197353     
  0.176915345297652      -0.588409257317351       0.738230272198661     
 -0.243405247938350       0.178328157905781      -0.225546647063850     
  0.594568785452368       0.362545177257331      -0.531070509768693     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.4085017522185       -41.9484155451849       -37.6371674117455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.50620913452731       -7.95135335048911       -3.75554010169048     
**************************************************
     Configuration num.    507
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.563674246180396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01171075131092       5.521151202346376E-002  8.671341681239689E-002
 -1.117331962814514E-012   7.86408581815507       0.198527361102039     
 -5.201233914354372E-012  1.065395073103122E-011   7.86389311881975     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50469926260552       0.288292283970288        3.94132317654315     
   1.72436040417937       0.182118759218035       0.298218100804282     
   5.60613416058620        4.28792534467882        4.29754007968099     
   1.42948924056497        4.34529425408774       0.125181957513726     
   1.74777923638561        4.15169289271406        4.15878822687705     
   5.53007622125203        4.02647565768847        7.85421017479132     
   1.67594741505335       0.243916552443160        4.17503160380861     
   5.78786202996479       0.166831655579295       7.033565866222570E-002
   3.62854575231979        6.22339150610639        2.43450330405869     
   7.61071960311213        6.20968057298237        6.33424252280636     
   7.65227269057198        6.24751191641574        2.36056165137783     
   3.60910746810764        6.21586689665874        6.36543072027539     
   3.67638464729812        2.29358208086043        2.24477171911825     
   7.64076908457535        2.15251674926793        5.99230263999403     
   7.42971884648896        2.23070146964427        2.10464660766002     
   3.59132019136869        2.22410926849566        6.20930581312733     
   3.64671321357508        6.41387001486447        4.29339949742089     
   7.80690930354962        6.32286413300105       0.492826352835491     
   7.66695181176227        6.21180317701523        4.37579891961855     
   3.47659023983674        5.99508954267120       0.387380121291938     
   5.53616682737040        6.49850587015393        2.54862910423429     
   1.65313431434772        6.07472823814279        6.11332115030195     
   1.71150129648640        5.94897725535581        2.40297337733982     
   5.54982368567958        6.26239148945424        6.48812532611465     
   7.48328850160136        2.58231808844119        4.04158966571481     
   3.41386957373738        2.43725367314541       0.244085538509366     
   3.99188002035665        2.22474784976897        4.25298288106272     
   7.49289932974099        2.04134406286597        7.95316023066971     
   1.85750891421121        2.38886345866928        2.66529057111249     
   5.56779771964613        1.74906033645033        6.25348562920750     
   5.54880271529405        1.93482161553388        1.72187887349060     
   1.54220098650393        2.06399737116699        5.86495497436125     
  3.326442601524930E-003  0.327674697470160        2.14713956776161     
   3.51440411461742       0.313391892048235        6.25595426213572     
   7.06532342216068        4.28337055709090        2.05210532961770     
   3.70184577262308        4.31378966715459        6.12937932499844     
   3.70647198692784        4.30450248876881        2.56309924456540     
   7.42590498425211        4.22593512471358        6.14359123302414     
   7.90875117725994       0.237295874099425        6.03736867220895     
   3.29067362174820       0.352055124536379        2.26626199991205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.639448583879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.415328827408088       0.642224427525703        1.37316288603343     
 -0.267294326570883       0.444850229887714      -0.290166833280355     
  0.235706511915193       0.270189139289684      -0.478776135481371     
  0.392144389179145      -0.634972062137766       0.492937982360802     
 -0.434553409844808       0.602326307092160       0.712229906928525     
  0.267405606207054      -6.494668483151335E-002  0.955463208034279     
 -0.113428679019493      -0.235522520159564      -0.339899275847258     
 -0.226564235578508      -0.271805484610521       0.575789389948192     
 -0.208133207330064      -0.500313620224998       -2.02232328349610     
  0.141401158482510      -8.522461537953376E-002 -0.995174648007308     
 -0.886680165914556      -0.633932336793939        1.97435410533008     
 -0.216009847831487       0.644465330578600       -1.48805026357989     
 -0.238215916573828       0.692474889103524      -5.850361836713377E-002
  -1.53908963085566        1.12811230846606       0.430172684411626     
  0.913534412841162        1.09083501867014       0.405178701734197     
  0.238613836786739      -0.383428138211282       -1.29537979274294     
  0.125303216751378      -1.290457585959895E-002   2.05159937352151     
 -0.180082954277245       0.114603694007281       -1.84944929745216     
 -0.365040470652733      -0.123256641879564      -0.474077770715760     
  0.134662024927134       0.168604522247396       0.991903862412631     
   1.71657560310237      -0.176599186464008       -1.23484116098342     
 -0.670771592223576      -0.437354655066826       0.178781305260605     
  -1.96405200132543      -3.093677628266446E-002 -0.430929531155755     
   1.32257299740633      -0.243950316103106      -0.252412401622207     
 -0.185544208460138       -1.00012055751860       0.480771688955386     
 -0.653975998719887       0.162001616495532       0.941942525181210     
  3.125717158041255E-002  0.221982155291308      -0.645219992593506     
   1.12563633197447       0.428191176236642       0.483404548442747     
  -1.89833214196289      -8.442929032190748E-002 -0.861201081662139     
  0.387482471610545        1.39748431647978      -0.595607494599351     
 -3.658873815206032E-003  0.465150110654676       0.925945797588429     
   1.35545313416611        1.14524997337216       0.367011240250771     
 -0.238529936170500      -0.553297775902520       0.353702695311962     
 -0.343599095991153      -0.614881704453230       0.248675783505670     
  0.584079769981297      -0.279531846817456      -5.874328748845836E-002
 -0.120916978388684       -1.47713588807586      -0.370406128781451     
   1.01837586433558      -0.901311494680597      -0.236239624392478     
  0.200593451023321      -0.646575302375488       0.730299821354598     
 -0.498695971450472       0.226652881983869       1.010226015565143E-002
  0.644054573781042      -0.449016280858826      -0.709662178434496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.3708237803715       -33.9914944823663       -32.5552794765860     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.87869311279323       -6.46839207699402       -5.94026585483700     
**************************************************
     Configuration num.    508
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.649865757639155E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01211105039061       6.369940287076363E-002  9.245641713501300E-002
 -1.107654757399044E-012   7.85234235772743       0.186495572025369     
 -5.204363294656363E-012  1.065554271031501E-011   7.86697144285390     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51296295680312       0.300937960725040        3.94078422946596     
   1.75820453353482       0.193825884388463       0.289190315319350     
   5.61507791956862        4.27149930584142        4.29099155730822     
   1.41888650887462        4.34743588635991        7.96880954462323     
   1.76273280638974        4.16843225578539        4.16103546356248     
   5.54391541821333        4.02062659078493        7.87761262119584     
   1.67730833504968       0.259930784976205        4.17103255965269     
   5.78599617941790       0.184956561564897        7.92926968711076     
   3.62659910764659        6.20059097361035        2.40672754457167     
   7.63204675886265        6.19811070463546        6.34106278027221     
   7.66749966557117        6.24737201765854        2.36657178757891     
   3.61445645810218        6.21742038660270        6.37043051304184     
   3.67489112229107        2.28968945347199        2.23301226252506     
   7.64350359824255        2.15715501915290        5.99351089530010     
   7.42716671438378        2.25346274325169        2.11346289079278     
   3.62443748305884        2.20628819534030        6.19153438270863     
   3.64992553805150        6.44058500272863        4.25504159130808     
   7.81023957141604        6.31013226252387       0.483166368039961     
   7.72551024874676        6.16033030590892        4.35926724538306     
   3.46600042905253        5.98095278128547       0.342563653084418     
   5.57744257995564        6.45179201248933        2.55780104054107     
   1.64495470740825        6.05848169405591        6.08506883340616     
   1.78981644122366        5.93540001441903        2.37905339662142     
   5.57990014373772        6.25456912317771        6.46256419780910     
   7.44064216030419        2.56651463329193        4.06144404057198     
   3.39775149010161        2.40018110306996       0.247066022968586     
   4.01426373650854        2.25785910297960        4.24285155190070     
   7.46351579963417        2.10672544014686        7.97542422648610     
   1.83941609628264        2.39669554837973        2.68606305371574     
   5.50933150372576        1.81811932967145        6.25180030721652     
   5.55220611768040        1.88155819357447        1.73292016878666     
   1.53825054655252        2.10590492715967        5.89350080482042     
   7.95960279640068       0.384387049599478        2.23198702676985     
   3.51773902055520       0.280900836376631        6.22422871050758     
   7.09646770240761        4.22428105232523        2.07139801396163     
   3.64020450087477        4.31966630752981        6.12364145035790     
   3.70474768249836        4.33450963261365        2.53789729440097     
   7.39426730662136        4.21222517216128        6.17248786421071     
   7.95191910812589       0.246614338673987        6.02517062648279     
   3.30778902205631       0.404664024452871        2.27366570585856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.480918231340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374892484823123       0.471989378485112        1.13213295733246     
 -0.461230548940585       0.504955480074221      -0.202441528128043     
  0.167637688290487       0.460314719314133      -0.354895308718933     
  0.498725278828627      -0.859680312347210       0.432920989763849     
 -0.428037768182006       0.554407648579189       0.774887544571829     
  0.104739464612761      -2.345502004508634E-002  0.784619456883407     
 -7.136074467951541E-002 -0.207352251251444      -0.355660021809323     
 -6.771552582354276E-002 -0.323382505820064       0.464840166009815     
   1.13754361221824       0.464425111486162       -1.86876859717065     
  4.580965141687181E-002  4.223871438917902E-002  -1.24507238731406     
 -0.970168489898748      -0.734099978861910        1.68605153952094     
 -6.174922040707818E-002  6.962716686369760E-002  -2.34187878992537     
 -0.444947410154187        1.12634966862519       0.223737149806040     
  -1.48281783805873        1.17470998985010       0.612836041872007     
   1.08232276003182       0.590215080160017       0.459816145959851     
 -0.971438486168849       4.451723366718255E-002 -0.960769601175942     
  0.138411591105922      -4.552072595666102E-002   2.21485530504434     
 -0.178023300517296       9.810766993143200E-002  -1.69393296436110     
 -0.371243414205823      -6.134137899737190E-002 -0.212581942791690     
  0.198021245843898       0.191164433444319        1.70779494700790     
   1.41961263853518      -0.131603068422580       -1.18852223010740     
 -0.277314790790635      -0.343796843335122       0.289145982292756     
  -3.40553503491443       0.182325687597563      -0.473663605008670     
  0.750517549859443      -0.202899131034997      -0.206945497065338     
  1.520022907078103E-002  -1.05365744737386       0.480544665146917     
 -0.541588154746719       0.202635731223923       0.656733934856710     
 -3.546827047010321E-002  0.153153323519207      -0.751020159146636     
   1.08508452660567       0.190846477450745       7.381306733436784E-002
  -1.72372567855391      -7.593184334088265E-002 -0.997487873665381     
   1.50684139980146       0.953922282932796      -0.213877493084445     
 -0.113937916167729       0.690374546598278       0.923444661831965     
   1.24149658042717        1.05466975769903       0.250364969852098     
  9.853329419883104E-002 -0.600999337660900       0.349154438051561     
 -0.350691720335572       0.234607012242356       0.272890814453998     
  0.457194868538238       0.347413397349656      -0.170178808522407     
  0.202760690819384       -1.81202606234844      -0.330778059011914     
   1.24306236150820       -1.76172976973920      -0.270636203620317     
  0.205412149290836      -0.436896639518397       0.635492511103999     
 -0.613677451475400       0.129631103740231       0.179730609545323     
  0.600809864572174       -1.25677151761813      -0.764380966301945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2390947743636       -21.8909517570305       -29.5936339485997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.98642147839063       -6.36271173739022       -7.00852324680196     
**************************************************
     Configuration num.    509
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.649865757639155E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01068170635369       7.083998327757182E-002  9.691334850972752E-002
 -1.129671067691116E-012   7.83843595252869       0.172674275108524     
 -5.180686312132728E-012  1.061197460813863E-011   7.87136626638577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52105697221243       0.313386891513975        3.94199625109049     
   1.79161540370234       0.208582741567513       0.279246112659488     
   5.62303183816337        4.25498405957055        4.28237056122713     
   1.41093538260233        4.34353200428235        7.94907775084448     
   1.77684192467672        4.18442947895424        4.16522738481954     
   5.55696372226840        4.01305866023717        7.90180642053719     
   1.67750065443628       0.277122750242514        4.16639835153453     
   5.78284963108148       0.203090476506990        7.92516639041015     
   3.62557349695976        6.17590510980081        2.37197223519448     
   7.65269252884988        6.18482271270234        6.34267026889381     
   7.67820937805166        6.24188340674558        2.37273746557166     
   3.61886662538820        6.21761013215839        6.36817305486572     
   3.67099587333844        2.28633868203066        2.22282927623350     
   7.64091720623395        2.16139253084549        5.99474156748777     
   7.42441142373610        2.27718585151678        2.12171570242040     
   3.65498245644256        2.18646244364112        6.17016100165678     
   3.65365428865651        6.46435805528513        4.24753670119821     
   7.80824745815060        6.29379688461391       0.446555032316661     
   7.77022291404607        6.10706838644236        4.34249509801295     
   3.45774578285280        5.96812030871904       0.322315890160149     
   5.63472401708408        6.39582054563219        2.54679683031324     
   1.63232149584952        6.03274645947650        6.06777573906388     
   1.81822423346069        5.92042982895223        2.34310234642096     
   5.61898287620630        6.24176646138109        6.43210746222279     
   7.39168816528834        2.53262953340614        4.08072053199444     
   3.37243723432933        2.36237770048936       0.264428932257033     
   4.03879514317359        2.29217853520081        4.21948161734637     
   7.45218854235481        2.17203205888507        8.00175358548571     
   1.80113092328721        2.40239940486916        2.68797562812775     
   5.47651722260372        1.90405254604917        6.24790105498088     
   5.55879140174533        1.83703047027471        1.75985566881963     
   1.54928665681400        2.16707179391359        5.92858490136171     
   7.89973182389054       0.373704421868821        2.23557988877025     
   3.51435589653269       0.251195241555923        6.19867583718016     
   7.13207126577459        4.17111397331867        2.09145424189436     
   3.57534694317121        4.29402104665293        6.11221918985892     
   3.71872621802372        4.33736857641453        2.50652256372578     
   7.36297480115038        4.18797529638512        6.21216378880247     
   7.97898547991088       0.256990377372469        6.01404140705361     
   3.33160752202561       0.441900843609388        2.27300424539203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.536715216382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.355670708880140       0.220896525413117       0.825247011060765     
 -0.663483067918175       0.528056742642361      -0.128047081682343     
  0.107854082898440       0.665774815869559      -0.188352705261969     
  0.627675587229934       -1.08169368613383       0.403283472515202     
 -0.366440415397381       0.454851786065433       0.734724273443750     
 -8.659183068964921E-002  9.075804220801677E-002  0.664161974055297     
 -3.310508268704256E-002 -0.171874412647112      -0.376532406866746     
  8.506465299335580E-002 -0.349317088797426       0.384887730686995     
   2.06188752790768        1.14469744439350       -1.11911336708243     
 -0.129474658821528       8.895234495095239E-002  -1.48544784772375     
 -0.873085031125440      -0.789179891034464       0.960151664865399     
  0.117764721123733      -0.954745857998910       -2.71717949264551     
 -0.657236931169757        1.61073489791264       0.472295291971855     
  -1.09158944932412        1.22277753009373       0.828523226004274     
   1.49746532166088      -0.345496463404622       0.602961237954308     
  -2.64601977952254       0.632786042095876      -0.584516069811973     
  0.139215275773715      -0.210207605347087        1.58918792525321     
 -0.239484529420359       9.284462954614442E-002 -0.895181667410244     
 -0.380274784913797      -3.043213632902177E-002 -0.102636006689780     
  0.278394793419809       0.209251018454618        1.83250603332412     
  0.771356481773900       3.760922753658262E-003 -0.993901174925361     
  0.189853014778063      -0.231861968173841       0.350990064497477     
  -3.92662127228889       0.323874349490632      -0.398612863381561     
  3.481227367446935E-002 -0.128207686899460      -0.128770696827166     
  0.173656278965594       -1.02180165880801       0.432262594089850     
 -0.349092074462068       0.194642137273820       4.262049900637879E-002
 -0.125448935430541      -5.556077542879624E-002 -0.570705420983600     
  0.982201680958710      -0.108812816792466      -0.209581753197276     
  -1.41253249924974      -0.102229517446833       -1.04570573218379     
   2.83422732583499       0.451932544984918       0.138070428449423     
 -0.252365323788125       0.771898558788192       0.783770739036929     
  0.719329037668936       0.791485601480609       5.283887746780894E-002
  0.301394403525299      -0.439401173796099       0.301809930424810     
 -0.234744567405767        1.12891475398934       0.302623564767384     
  0.279935905505146        1.17659584748046      -0.255536650178494     
  0.542584043342316       -1.59834608547807      -0.206137695245154     
   1.25830799013268       -2.15816797520630      -0.290817373365241     
  0.242944146475137      -3.296306668058342E-002  0.426733760059253     
 -0.610450713313915      -2.022389019739184E-002  0.283512775351856     
  0.477959223862199       -1.97804018698067      -0.711785841647814     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0497721279795       -11.4055952632700       -29.6340238506931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3729736695060       -7.87493289423266       -7.16247825814266     
**************************************************
     Configuration num.    510
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.649865757639155E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89085742924571       0.203151948184257       1.867534821035164E-002
 -1.011958694634534E-012   7.75357261966372      -0.174988060627823     
 -5.235263958555922E-012  1.067319442027888E-011   7.94064268995636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65203543463183       0.385115499147970        3.99348199053756     
   1.63219153183941        7.76143507687202        7.62146404013244     
   5.86314859081349        4.42127755710125        3.81792635736768     
   1.61250635084949        3.98718937441971       0.205308053153383     
   1.73464497208528        4.38668292422501        3.91714270735353     
   5.55684223711234        4.22567190711037       0.152452171112832     
   1.82647253847988       0.408808880482465        3.90440351332989     
   5.63085237490182       0.279681771238457       0.156785466384271     
   3.62439538343164        6.12283128891738        1.75120741693043     
   7.61258977448263        6.38024159415705        5.92342317495863     
   7.74770034523347        6.27839242635114        1.77675591716037     
   3.79314126695485        6.26839217596484        5.80690861334898     
   3.82082890282560        2.24842380317760        1.96906501293329     
   7.72218149382716        2.48817529050593        6.01131017196510     
   7.71004875798879        2.31884719462622        2.04465596681203     
   3.68765759774903        2.33064022776342        5.93486834330886     
   3.42305127173676        6.67892320169005        3.60246305303057     
   7.51788954540369        6.60376716045024        7.80482668123955     
  3.732278864969579E-002   5.99283517019666        3.84822770710619     
   4.12868811581924        6.13088779865923        7.77860741067983     
   5.84546181434357        6.23288106761265        1.98647427620037     
   1.76941052976552        5.79770204202369        6.18003210575672     
   1.71452117453949        5.74729850064842        1.53291469133185     
   5.72973894290925        6.35404025141569        5.53149244946353     
   7.61667737558769        2.52974276237876        4.05796271662418     
   3.60879825790498        2.58593449815008       4.928533006205785E-002
   4.04377488678043        2.10571776277614        3.97058306920305     
   7.83313205091365        2.08383314535911       3.484785116695378E-002
   1.77823122474341        2.51876857335820        2.29823404682278     
   5.48589510448333        2.13191263735894        6.29697889572818     
   5.82798751663691        1.89722171593560        1.98201823110404     
   1.72262805392208        2.80512884401395        6.09957885179428     
   7.86891822570244       0.422983906509732        2.13956968609560     
   3.35285794836412       0.480456977288799        6.13272914104403     
   7.43254366784069        4.23288416749462        1.64217774102505     
   3.78051167858246        4.26943630314188        5.63281658019666     
   4.01041099552499        4.23593211357427        2.21791188048360     
   7.26466337300574        4.36809535543939        6.23646011609585     
  0.119075500884029       0.301600461985920        5.66599780166208     
   3.29676985429193       0.304012854336809        1.43500024512721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.948817212146     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.931032724417312      -0.187262325840583      -6.275163902230309E-003
  3.929958857404409E-002   1.05037214934695       0.250329325077094     
 -0.142425679072147      -0.232768964761390       0.552422555120425     
  7.149930614060510E-002  -1.16614908140139       -1.74115378787485     
  0.886159160369742      -0.540164059237845       0.763833797796499     
  0.227039576134842      -0.535618224672965      -0.985165209449330     
  -1.34526687184691        1.34137906543107      -2.049477296929078E-002
 -0.335464334482236       0.928174833424403      -0.363575295966972     
  0.772263915150361       0.678439296251858      -0.197323608808618     
   1.31633068057560       -1.75886870997900       -1.76843129712861     
 -0.797081364613821      -3.865686566900555E-002   1.12213634999087     
  -1.68191652455459       -1.08620542273850       5.806033704106950E-002
  -1.25139182484161       8.902800234433435E-002  0.353559979915672     
 -0.183456034932798      -0.568286091273905       0.695495467811132     
  0.710357483155543       0.123226255261358      -0.157613928308828     
  -1.22066003913404        1.58354586986991       4.551056020768880E-002
   1.50915106654740       -1.78048356278620        1.30638424069895     
 -0.276591321306616      -0.275015611950536       0.582914373115104     
 -0.409704420414299      -0.271681985346400      -0.465017777331275     
 -0.147762422131152      -0.723559643126876      -0.563942405877903     
  -2.13414150419869       0.659589978530030       0.424303125956243     
 -0.464855271629286       0.585003860967360      -0.329753436591297     
   1.38658472991223        1.45354047406048        1.28489987519439     
 -0.461545942495095       0.768735410982174      -5.942937002364631E-002
 -0.292550281549805       0.546186019288165      -0.537179815063623     
  8.197536996133133E-003  9.193753448041860E-002 -0.229702858732575     
 -0.958082648369936      -5.493579366135653E-002  0.277683581688133     
 -0.176024344903566       0.172866910871516       3.134112867621044E-002
  0.570815570077224      -0.101644072452931      -0.250300439956964     
   2.75906659352327      -0.462450897016860      -0.158297985017074     
  -1.86422719647693       0.514303643930461      -0.408127872147183     
 -0.472972099289923       -1.18552869177705       -1.61230429550951     
  0.689035249886564      -0.419090718149760       0.349243938717973     
  0.496152302071217       -1.38106653230888      -0.383843680185857     
  0.315487597759647       0.467160638782509       0.710900637295972     
   1.10938041218827       0.704986891622201      -0.284867134770500     
 -6.831489614416439E-002 -0.269493066788996      -0.143268293466652     
  0.114378860814745       0.424801351170461      -0.292940774055739     
 -0.463990859281648       0.197043748157966       0.576445939117230     
   1.23355629361866       0.657860919531737        1.57342339220630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.23321486182394       0.193970055392335       -30.0063117988969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -31.9804400685102        22.2696106292799       -4.88544143613468     
**************************************************
     Configuration num.    511
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.649865757639155E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89074966369487       0.200965541369184       4.657999635773691E-003
 -1.017739638236530E-012   7.76270044259664      -0.178266142844698     
 -5.240275199529120E-012  1.068431567173748E-011   7.93572178671933     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66671191557813       0.394707079087722        3.98147513545786     
   1.61157390324158        7.74001585285944        7.57930974246003     
   5.87341461795878        4.43180073979359        3.79244726801462     
   1.61726547370667        3.98488726618128       0.213597687358791     
   1.72357589492206        4.37596361280921        3.90232779336643     
   5.57127646183125        4.22295660045894       0.110101004634413     
   1.84362398285177       0.397552199493637        3.90400394767832     
   5.62054271431495       0.269051965091959       0.160225708575600     
   3.62348162919702        6.14165143052569        1.74441504857021     
   7.63370655572619        6.36975719499420        5.89585166099574     
   7.75047181338848        6.28434972304034        1.76619243761016     
   3.77532044644436        6.28151311041582        5.80213697233830     
   3.84089864813560        2.26105325437281        1.97719828469226     
   7.72326010649372        2.49920548525976        5.98375784897810     
   7.70983705305248        2.33358227447513        2.00163734438000     
   3.71728017949507        2.33515775999102        5.92055897680581     
   3.42201350852330        6.72389103203843        3.62659537373964     
   7.47829316995092        6.63679949338399        7.76016317415727     
  5.091122405319096E-002   5.97385174143062        3.83727504905907     
   4.11122161708536        6.13600416874238        7.76023104176268     
   5.86924485532224        6.20030255582004        1.95728565304817     
   1.72378801913019        5.79072625927145        6.13848464232552     
   1.72969249320296        5.81612720742621        1.52298432086609     
   5.71509267759050        6.37734538507363        5.51374795945119     
   7.64933949295355        2.48299305658124        4.01012229683206     
   3.63655370831825        2.55970576297103       5.011390385329701E-002
   4.03320926326996        2.15535697956817        4.00797742230424     
   7.78469571484749        2.08070778134320       4.327122365093343E-003
   1.73468207319121        2.53213086896617        2.31308606010448     
   5.55658107551628        2.10364216190943        6.25791185404834     
   5.88086254460381        1.89590865717000        1.98505187820111     
   1.74683525850283        2.81900224521794        6.08598946734391     
   7.88344137109571       0.460731960665961        2.08908395087922     
   3.32101014226361       0.481786281551562        6.14119726375601     
   7.46172733463794        4.26118021363296        1.68214317083817     
   3.76456861270344        4.32831371453843        5.59297479691886     
   4.07775079043629        4.27430593057816        2.15553541873914     
   7.23258730774983        4.39033923938337        6.23363179870438     
  0.137223298150425       0.300001719321788        5.67552098586454     
   3.31602708452765       0.240428830287065        1.42665395393421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.686063773366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.874350511299692      -0.147658637582333       0.108264037987448     
  0.149174475628725        1.35651071152432       0.711731953668597     
 -0.110627929683212      -0.235273723645308       0.693504345836425     
  0.203572265324970      -0.922214026118436       -1.54748185735532     
   1.01171223632023      -0.577682074643398       0.825637937825119     
  0.224956336680702      -0.397378281493961      -0.737395474022355     
  -1.93878153947028        1.78490526937416      -7.633364512406370E-002
 -0.416037283347337        1.09191524097522      -0.468449066253628     
   1.00905145265977       0.509287766980577      -1.928515546037292E-002
  0.612999110206582       -1.51665710895637       -1.90537678896037     
 -0.487121804996099       0.435791918957107       0.891697576301184     
  -1.40463760446615      -0.952966549373387      -0.152400527352790     
  -1.06462584469511       5.659913201567218E-002  0.275157476712731     
 -0.226255093114726      -0.816462549478363       0.621931457162183     
   1.22235465167177       0.217930725137902       3.868673850175137E-002
  -1.14697353782992        1.52376037690271       0.435460661421157     
   2.03633588573789       -2.35455033746397       0.861594558801821     
 -1.494380964022844E-002 -0.413427675051833        1.01067820628335     
 -0.560508702004506      -4.423434859526673E-002 -0.460317248642990     
 -5.575534957727102E-002 -0.954774266066598      -0.549533407455174     
  -2.38394575171728       0.913062913988328       0.452372482532975     
 -0.204279653493037       0.513343384780460      -0.191438663187042     
   1.10903898309558       0.868988331722363       0.903768108426433     
 -0.277652691464551       0.792123944714726      -3.846899869628900E-002
 -0.462039769361865       0.782703471033816      -0.116485506125880     
  2.012973079307238E-002  9.142975856804859E-002 -0.163326552087641     
 -0.810679400878455      -0.190763789709263      -0.506123830873676     
  9.645576062969342E-002  0.427640884807376       2.431857080716972E-002
   1.40669830333383      -0.134349758240464      -0.513758342037607     
   1.92429835757947      -0.289181962964176      -0.245858363172161     
  -3.06342027330696       0.447335599724365      -0.321980087892000     
 -0.629935733572387       -1.06957777905632       -1.46882522923703     
  0.668311171897058       -1.36824603488443       0.358601772264536     
  0.760143978641583       -1.00149538863677      -0.482344440966882     
  0.193531263657018       0.330946491365461       0.285164853061478     
   1.21845824909787       6.615610833647012E-002 -0.134598854145723     
 -0.429956711865139      -0.829944176993736       0.191763323575183     
  0.425980721239559       0.114218082815767      -0.541661001882678     
 -0.445356458636684       0.175061052061253       0.425605357462114     
  0.962233226102757        1.71441590840219        1.52997968086045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.3733184658682       0.418470215154380       -31.5234343061272     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -32.0265667315909        20.8036619749756       -7.53126549594017     
**************************************************
     Configuration num.    512
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.649865757639155E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89060624732620       0.187169895820497      -3.471687454439083E-002
 -1.026141387700721E-012   7.78297794398344      -0.172180519087383     
 -5.244214011754971E-012  1.066929995115605E-011   7.92165320730085     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70801292630526       0.416548883466643        3.94791493879573     
   1.56530432486507        7.70521850943819        7.49243753657764     
   5.88683723934827        4.45280098473825        3.73840921755269     
   1.63311282863697        3.96604642663153       0.222160817340105     
   1.70826801420369        4.34006689222806        3.87933482211310     
   5.60678939122230        4.20694129814832       5.089104311779697E-003
   1.86490947988961       0.386282966055244        3.89557347253170     
   5.59717141094644       0.253890384495801       0.156401668922531     
   3.63442949301940        6.18668116465172        1.74119709283165     
   7.67966153761350        6.32544863703877        5.81520481148375     
   7.75428426596379        6.29647330792082        1.74734815699890     
   3.72305000639569        6.30134915283920        5.79350110389290     
   3.87556556871786        2.28736870462188        2.00246945873050     
   7.72205146942118        2.51245582735889        5.91622699750053     
   7.71775994935839        2.36451230135210        1.90118403375960     
   3.77835274354513        2.35752343716373        5.89748487292340     
   3.52947423974704        6.69915245842855        3.75363863812124     
   7.39645156900674        6.67501873055109        7.70822362654112     
  3.880018329442506E-002   5.93804915412624        3.80480872963369     
   4.05652020017883        6.07177614029708        7.68552710621960     
   5.80008076021706        6.18078789218467        1.92654464721863     
   1.63093817837989        5.79589053793461        6.02971882154344     
   1.80918776603004        6.00889322320122        1.54202635447113     
   5.65021515996278        6.47293267453693        5.48642676931402     
   7.70099287987297        2.42442077758228        3.88709964226496     
   3.70165519207494        2.49806941311205       3.742244343994634E-002
   3.97649306072711        2.23463509164442        4.05100870068045     
   7.68959140281891        2.09281968849249      -7.139543189017859E-002
   1.74058354656581        2.55938792357738        2.31220905644106     
   5.79584085791337        2.01396505850629        6.13731025212261     
   5.84512847716295        1.91547743814752        1.95117210868031     
   1.77320216978073        2.78526101358127        5.97182231359560     
  7.083295925997400E-002  0.285759466196259        2.03207892500145     
   3.28341479398313       0.446749717594135        6.11602738242539     
   7.54924040834296        4.33921153764080        1.77749065766838     
   3.79002271697180        4.45972899445775        5.50391670887163     
   4.20509603535654        4.30229674553853        2.01497655254841     
   7.18354777009621        4.43285162202049        6.18843504969521     
  0.173682976166689       0.310408893381529        5.71933897674742     
   3.40853020137123       0.218568596261296        1.47290403050379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.842854411265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.754590024714811      -8.536336662987151E-002  0.254149888922051     
  0.567265832380548        1.93747878988489        1.80138496614525     
 -0.252789981719231      -9.943499766358901E-002  0.845528269688189     
  0.478461118226138      -0.225247902112980       -1.19928110249884     
   1.07138926936754      -0.515833816034925       0.766131072682331     
  8.737479783137911E-002 -0.130722745362879      -5.627833983979683E-002
  -1.47925160334773        1.32270706723723      -0.206202352146492     
 -0.637982896321242        1.14267136144789      -0.772398519731181     
   2.65813786726542      -0.125834951863298       0.686224599404413     
  -2.12356451753718      -7.764357929965666E-003  -1.22980153053738     
 -0.572518593594629       0.552572218991546       0.391848273338455     
 -0.271915624520243      -0.304866064989141      -0.829675286467522     
  -1.26971496646607       0.143422307370278      -0.202438684792733     
 -0.145854563438369       -1.43897771643009       7.470311976140524E-002
  0.520423535514939      -0.375997024553843       0.540902977530288     
 -0.881717944753998       0.614322052791673        1.40884570034915     
  0.966888472979350       -1.57059585873775      -0.559569681748528     
  0.715193702069208       -1.13824585003075       0.373484861336732     
 -0.573636024235114       0.365157459947110       0.138078882166853     
 -0.184944045813680      -0.533870711470906       0.579632058515917     
 -0.669685268361105        1.41402376963218       0.187992667700632     
   1.46233410579478      -3.207101025271791E-002  0.270440245003949     
  -1.42979970292418      -0.701939702113658       0.185690933257275     
  0.286753827917315       0.506462443127077       0.185437720677953     
 -0.654536110096692       0.911871112748409       0.800826299861259     
  8.073186135982714E-002  0.132390557973716      -6.480322978527536E-002
 -0.190576542891288      -0.337802589877586       -1.93955296687281     
  0.822846722443777       0.858884486728178       0.209797877915072     
   1.58385747235168      -0.281287450287541      -0.948171225360643     
 -0.973754064120768       0.172484568520851      -0.474052358400278     
  -1.61016688196345       0.370619317789732      -0.126056660217310     
 -0.169532465170031      -0.363923604121790      -0.582891593927756     
  6.126268628740845E-002 -0.843465800314446       0.296992695240840     
  0.979627784946661       9.462204785892714E-002 -0.391119977893634     
  0.100433027609899      -0.445563136338362      -0.516181732127353     
  0.911735793981475       -1.62007750101314      -0.164690688913137     
  -1.18256272819676       -1.17723888407461       0.650307644221133     
  0.984035762421252      -0.538628334530782      -0.927093082110251     
 -0.299893335033811      -6.071436496848907E-002 -0.341526611781127     
  0.479054248076170        2.41136006285337       0.883345500150773     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.20708085946263       -1.13318758417689       -30.4893060660393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.1612737754919        15.3711264773962       -2.92802591569886     
**************************************************
     Configuration num.    513
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.666295661277380E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87221337684691       4.516005779669655E-002  5.334988064945741E-002
 -1.769646936655512E-012   7.91456771868149      -0.118734766651485     
 -4.951444925650802E-012  1.045316628212274E-011   7.84020513857320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10420100901337       0.622452333119901        3.55816291252056     
   1.88870900181888       0.708436043924170        7.36309060244850     
   6.47610550090426        4.76063285112355        3.55507457235327     
   2.13358914017540        4.46458716028841        7.67353547963152     
   2.19842744521346        4.20379766496853        3.66221326101426     
   5.99865514734472        4.59186709309715        7.32966445014409     
   2.25949779088714       0.547460427619444        3.56674254510507     
   6.09780854199932       0.712054962768334        7.45503634905806     
   4.12084049098577        6.66483852285303        1.57894234294894     
  0.143862123762158        6.75334381544118        5.44918989572997     
  0.154398917090761        6.64269368420040        1.42220342372222     
   3.88969373515319        6.54091696931329        5.46255908223697     
   4.17998120619391        2.67043550970422        1.73267600927302     
  0.168012042478832        2.63509604588801        5.61671193267013     
  0.281677987782180        2.54995981971578        1.71815245890817     
   3.98981095712355        2.72834399856637        5.61357984741372     
   3.78131732242453        6.19865770028421        3.53967992663589     
   7.69249306399662        6.58176802522625        7.45517905594208     
  0.198223171983781        6.69492247544536        3.60685347566355     
   4.18228516021205        6.79401754550212        7.44868174907378     
   6.11146761917607        6.47779348095527        1.83351253917760     
   2.02848369187365        6.93244554262476        5.76661561036073     
   2.20841083453561        6.87053719771902        1.23926040163342     
   5.97213620653712        6.37810790704391        5.41873211167373     
  7.678573481955187E-002   2.45485587290919        3.68369678913007     
   4.11752453711608        2.36828716086454        7.65322066322655     
   4.13515841266851        2.74965685688537        3.56294376277071     
  0.435544117604723        2.78716680056144        7.57579407893142     
   2.26744279876676        2.24035243231877        1.82841501595859     
   6.00167363823913        3.15044644516822        5.57346731230083     
   6.07874618838052        2.79576209720307        1.47757721843888     
   2.18080610735761        2.33158622046159        5.53635355265624     
  0.182662883035625       0.593213304789048        1.58157194649033     
   4.35480714208928       0.700766191832412        5.60608183851532     
  0.647155896865110        4.35573463405569        1.67903113911393     
   3.80441744219938        4.68920394385698        5.74769603740470     
   4.04521764282664        4.71322829272212        1.36818990771692     
  0.348221318936661        4.69130718358043        5.36193798768705     
   7.81212981055423       0.659152144460434        5.57524007117656     
   4.61203677667913       0.653768080025613        1.73056579545476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.151934254733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366453791037773       0.191647404573920       0.735724502487848     
   1.38389230160526       0.512061214292591        1.93307605289532     
 -0.774535152273201      -0.510520109812432       0.232390949569148     
  0.440354304719327        1.03713916467098      -0.470104122263310     
 -0.494550199826679        1.25907314128619      -0.343087486739679     
 -5.550424343463219E-003   1.15000256312569        1.14903267614779     
 -0.388827463138188      -0.364350757715634      -6.525432290804245E-002
  -1.19115195505361      -0.113019754051944       0.423462985189042     
 -0.129147222266258       -1.20466382806677      -0.732082258972791     
 -0.774552248592812       -4.88181870455580        1.94083741896619     
   1.46658156387936       -1.08562689143415        2.01887533462800     
   2.29897963535956        1.30766061732555        1.45125996303549     
  0.578087757668813      -0.199702350624484       -2.39736679741119     
 -0.667746507289217       0.813090969281540      -0.825797893371970     
  -1.47325877685055       -1.46812478337068       -1.04320964685504     
   3.70905776389926      -0.835649697072739       4.402762574143464E-002
  0.144562148650574       0.995735768002760      -0.317171796872734     
  8.321007793991977E-002 -5.870386501720613E-002 -0.439142846280901     
  0.703435452761502       2.067752314208317E-004  -2.93835230101375     
  0.503069395126344       9.047931660278556E-002 -0.100244375093121     
 -0.324594845475298      -0.262746891886876      -8.603921690694720E-002
  0.321612864559744      -0.687195487525587       -1.07322066395196     
 -0.828274585360442      -0.258913422468335       0.308857212171893     
  2.030107681038584E-002  0.354564212642860      -0.561563512159696     
  0.108393298186051       8.508375704148877E-002 -0.910001456921138     
 -0.720373485398905       0.719344384560512       -1.81275540645992     
  0.257429492921762      -6.422890912441136E-002   2.95609050299965     
 -0.786364265085489      -0.632014535912354      -0.228094686348130     
 -0.705969367722436       0.177687831564506       5.934282377894222E-002
  0.725887792927693       -1.27942725266227      -0.191870772849705     
   1.89826741434856       0.473230124108933       0.336226662927136     
  -2.42286233346092      -0.391062750529755      -0.469407202184080     
 -0.736578546881422       0.738907599053710      -0.165784966566751     
 -0.294962023217066      -4.007084329569309E-002  -1.17501419163445     
 -0.479362358387126        3.22833230998005       0.953551933355272     
 -0.505091419884497       -1.29234911784950       0.155216750244529     
 -0.294743802480183       -1.39030998322246       9.715077684402593E-002
  0.459444352541761      -0.764943964154998       0.329736297041848     
 -0.651843471736935        3.89177459155586       0.674645499940638     
 -0.760092076273114       0.740089767359182       0.613182953845474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2515512406501       -1.29595222641213        2.76416607757449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.91221629021708        18.0330072060205      -0.207409108087366     
**************************************************
     Configuration num.    514
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.666295661277380E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95698857505715      -0.150163700043815      -0.175307528508095     
 -1.956812194975578E-012   7.87802404383565       0.129063216261170     
 -4.891543932861733E-012  1.058462116839148E-011   7.84658641097307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25854797858211       0.199270017051863        3.38698517005389     
   2.20654097303715       0.837862307860766      -1.669691593246707E-002
   6.27765543261395        4.37870734264582        3.45767719239522     
   2.16969013405564        4.75445008614922        7.38717500165461     
   2.15774838885387        4.54581581768269        3.56344374400173     
   6.05477463763127        4.66834140093153        7.57646232416514     
   2.42395144478902       0.444412920896179        3.73876458175510     
   5.87531454533553       0.952404512471556        7.46522364216172     
   4.20112818756117        6.41443054056812        1.60642367558043     
  0.211255807350387        6.44965770886832        5.75078563567959     
  0.215695698977906        6.53779717945644        1.74663971342951     
   4.31217420955432        6.52114064267853        5.45856604146958     
   4.17430371576885        2.57897893103255        1.52985204653350     
  0.192115004831100        2.59210123002719        5.54772870794776     
  0.100101140092991        2.71076437245126        1.60450641859156     
   4.26170609616931        2.47949217217358        5.35790164018996     
   3.98992748095258        6.25483300608408        3.54035562806512     
  0.214303462942845        6.03342029043859        7.63260425673022     
  0.251548948950110        6.77517880523033        3.59937887970926     
   4.42021654476967        6.57266817960298        7.48075088815673     
   6.22344229023470        6.14711686786730        1.78680644598060     
   2.27297423666679        6.93805420272822        6.09251434125194     
   2.27110328135684        6.54282566573167        1.55181511397759     
   6.25011751469039        6.08701903204627        5.16680909617951     
   7.87896009827776        2.22055521788762        3.37397466761429     
   4.02467732829518        2.22296284238013        7.37832716396131     
   4.55884122004891        2.75938787513567        3.56435907765282     
  0.466663319410469        2.86769616606211        7.54897342454032     
   2.21585860182286        2.55260794169065        1.80037689638496     
   6.18668728684528        2.93286086131931        5.76443068066381     
   6.23577521558633        2.72506446131198        1.10575676007539     
   2.18458486891147        2.50505078591537        5.18037933123309     
   7.72685930714841       0.497075396265957        1.46542958473318     
   4.66898168964385       0.571002140369670        5.15562845798157     
  0.318826757115661        4.67080522112474        2.07978440982075     
   4.16506113637681        4.49890808359398        5.75859750034275     
   3.87396894238343        4.45274442784714        1.44151526258689     
  0.419234046571982        4.53382300568984        5.42297921062696     
   7.75427125223113       0.525018097502498        5.68453728510502     
   4.22831532626321       0.546911441993222        1.57505738099926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.853037547738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.423727917410538       0.836761556051646      -1.629096630838395E-002
  -1.20310826640020      -0.909574995554510      -0.845542114563981     
  0.292095910148395      -0.123382907152075       0.724655654603247     
   1.04861774281572      -0.837912966178359       0.269892504817520     
  0.562721658018873      -0.643487710901659       0.195592057159653     
 -0.166359502492430      -0.122951980714161       -1.26461211420688     
 -0.884649540533555       0.551450636675147      -0.414559646192793     
   1.98431584578691       -2.27194072348085      -0.837609633366003     
  0.140910483352075       0.331458736749063      -0.707525364337045     
 -9.421167654214552E-003   1.94913134418919      -0.763658077893485     
  0.223851559227849       0.826128568715197       -1.66830704536402     
  1.498701908891207E-002  -1.13050928152084        2.19489481518169     
  0.468025432927764      -0.217587044714105        1.09037542818733     
 -0.587164982837304      -0.266427698822294       0.468639364746034     
   2.29578331363298       -1.07828973454345        1.28060656652862     
 -0.323895045653206        1.80611744326279        2.14301313119050     
  0.110822432765766       0.251579652735951       0.484273001508030     
 -0.847322656723797        1.05762613983177       0.424625155157313     
   1.33961987984708       0.122419613812873        2.60290035085777     
  0.445231835365217       0.397422447535915       5.352463350202352E-002
 -0.829671365976355       0.189295735602697      -0.333408705276539     
 -0.392101525114452      -0.467366267860710       -1.52844445736440     
  -1.37338553240402       0.550639147442334       4.899527394832949E-002
 -0.438163258318161       0.411110099423791       0.262774485096861     
 -0.259750592201587       0.437145271698184       0.895635224649335     
 -0.916674693276679        1.17895988265884      -3.459435733838100E-002
 -0.454118031281480      -0.239254848937214       -2.64990142109238     
  0.207560267127451      -0.199621496331712      -0.641487048135226     
 -0.576984857456270      -0.650274396749786       0.533030365402455     
  0.415445325952196      -0.931422501788237      -0.371972484469334     
  -2.15946310394674       0.450638196809050       0.928485239203241     
  0.577588388790646      -0.798566062639840       4.209778241974499E-002
  0.871230822018005       0.403530487447030       -1.72403278926308     
 -0.988212301102775      -7.253484232380313E-002  0.317056377717238     
 -0.171050920497569       -1.77092285156976      -0.456440695527022     
  -1.08152720142120       5.649520403061909E-002 -0.211188933021052     
  0.677377969635720       0.991408197024178      -0.236700709600039     
  0.590124026319984       0.465321322007682      -0.547007887060697     
  0.599065398424950      -0.561111800225740      -0.358456958430159     
  0.321756029801299      -7.832496671960308E-003  0.651352658746333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8114536761317       -27.3067550899032       -28.4022925097879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.10402721384784       -12.0661540496408        13.5971818025804     
**************************************************
     Configuration num.    515
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.666295661277380E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95870544883119      -0.164611580392185      -0.179898037035858     
 -1.969061461191649E-012   7.87090942376088       0.139635395876715     
 -4.894255177331776E-012  1.058766688626340E-011   7.84433481291472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26637721800551       0.184996260090997        3.38839338847702     
   2.22411984325009       0.838998562601937      -1.010984317311333E-002
   6.25033248795704        4.34941537618138        3.45744230780588     
   2.15975290111505        4.75717013154403        7.36830171832518     
   2.17348638317920        4.56847748779297        3.55389776935511     
   6.05076342289448        4.66716309324950        7.58021513390257     
   2.42017223529450       0.444655905917642        3.73791540089332     
   5.86794830780648       0.935852170693354        7.45031120733827     
   4.21700005789477        6.41611402244435        1.62639327888926     
  0.226839939967826        6.43861416252538        5.76650389766048     
  0.217109947668173        6.53387131981957        1.75487401937670     
   4.33926816376791        6.50651070034043        5.46030947919540     
   4.17292846866382        2.57155652566681        1.52691891399165     
  0.193338979417756        2.56517341986771        5.56036995636001     
  9.931466165586203E-002   2.71406897740850        1.60473080133158     
   4.25506554455637        2.48016298030895        5.35566638828558     
   3.94009233563449        6.22486876078674        3.54514441545082     
  0.227700931959630        5.97476803169327        7.62394842316471     
  0.278934400691227        6.74811445939266        3.61844081455256     
   4.45809549929890        6.56375517523752        7.50106944189116     
   6.22351019310250        6.13722979366900        1.81841580964445     
   2.27374028984521        6.94449075261957        6.10379236619093     
   2.22897876763474        6.50443959301707        1.57246699241927     
   6.26377683058585        6.07977597871020        5.18929282816589     
   7.84540417402105        2.16266953088750        3.38034169007498     
   4.01837486923085        2.20378259132725        7.32431087310155     
   4.51578569751326        2.70428647827251        3.49463541645682     
  0.524253990012103        2.86678443231686        7.48659015160844     
   2.19230881815569        2.53732303026841        1.81212713433502     
   6.19672777187064        2.94295941311268        5.73058719360522     
   6.23011627355405        2.67531805925179        1.10199129142454     
   2.17038532491689        2.49469890569521        5.16033013661351     
   7.81492900848281       0.495467115076152        1.46435847595568     
   4.68152214016657       0.513212639472512        5.20389456542740     
  0.311135462268138        4.74152490609952        2.08588431015377     
   4.22281063262216        4.49992555571134        5.76012222440156     
   3.87799725808906        4.47555432363065        1.47268759704105     
  0.443014913886901        4.50743816409209        5.37678175399022     
   7.79465968055848       0.582917905859061        5.63537534529399     
   4.24782397752691       0.528721129629588        1.58139931939613     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.582998736860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.531250625351339       0.784256234837765      -0.191042574588760     
  -1.29625532964522       -1.07482382928110      -0.708039463632189     
  0.367719644799718      -0.142371320951338       0.787069218117397     
   1.48203889850677      -0.917381966842653       0.467426306120911     
  0.305888245892973      -0.804518781427170       6.847591218997182E-002
 -0.138705283449365      -0.251842659064313       -1.06418253072023     
 -0.918125910043493       0.487204180746118      -0.525406380607698     
   1.94185607610360       -2.27422620405837      -0.700967147316576     
 -0.302517659719288       6.035329574990268E-002 -0.814663638247213     
 -4.166413245631082E-002   1.60545866287312       -1.29249603235154     
  0.320691237055355        1.76334942593316       -1.70496203391737     
 -0.324607008715007       -1.59687666079770        2.34612397967352     
  0.214362241656282       1.994102129818502E-002  0.805498917288777     
 -0.187680152997735       0.934259887837895      -0.102220952889378     
   2.50864246173984      -0.874603636172915        1.10712074673294     
  5.257813412090311E-002   1.41272050092545        1.14090986166172     
  0.387560803307684       0.564652483199382       0.857893587142806     
  -1.11543515262983        1.25029570785401       0.716837025941957     
   1.15115608857021       0.440097419412855        2.48678219862554     
  0.378566942469636       0.433507339331448      -0.159392001267558     
 -0.977440525339901       0.313307711080304      -0.371390384765509     
 -0.305856938128095      -0.545638550789343       -1.52195581894511     
 -0.479337082215591       0.776566058301364      -0.123082126322848     
 -0.291315456152265       0.391292011244719       0.131781479173378     
 -0.184419799971473       0.757906091929651       0.535697102829853     
 -0.749967778493633        1.26387641562010       0.442160281432570     
 -0.349883489050138      -0.263425103263523       -1.23463593928427     
 -9.002343691117368E-002 -0.301127820806528       0.396207912190628     
 -0.294082689035413      -0.464909931106048       0.394403519081537     
  0.357873000315717       -1.03217959433340      -0.235038201742988     
  -2.03010851282299       0.745440908744195       0.742745149667247     
  0.628430155529647      -0.762656681034881       8.225267290696429E-002
  0.610330829435549       0.331494570998702       -1.68710327638960     
 -0.937275870084442        1.14137229944213      -7.931015069757161E-002
 -0.374698861424576       -3.69668249679387      -0.412065031821980     
  -1.32538293517596      -0.246280169242082      -0.363848092308329     
  0.628183296108449       0.257006404458544      -0.469171500157198     
  0.366992277078087       0.943963104070687      -0.334706615202252     
  0.242683689700060       -1.76683100846877       2.723470042898972E-002
  0.235686613304785       0.338031475781271       0.563108742782237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.4137745814979       -15.8584675030113       -24.6937615622686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.94400039486633       -15.4609679351675        14.6205636360032     
**************************************************
     Configuration num.    516
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.666295661277380E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96014764763431      -0.178018296815446      -0.182472900828864     
 -1.980132611462227E-012   7.86537497533328       0.147121027767466     
 -4.900510655516151E-012  1.059156541123401E-011   7.84394536108760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27673449739236       0.172689747491388        3.39071901639651     
   2.23732680371429       0.840074968122090      -5.843044952941030E-003
   6.22483414348523        4.32305872942006        3.46173588269234     
   2.15451679864144        4.76005896850188        7.35103715311538     
   2.18889620162704        4.58890416341828        3.54336890860004     
   6.04745650146507        4.66690751735182        7.58125799466524     
   2.41278233157220       0.445698937720942        3.73700762706153     
   5.86735533637487       0.914623151572371        7.43638857589308     
   4.23179481486195        6.41909891760936        1.64185234010373     
  0.242363561906302        6.43297089744807        5.78004479968761     
  0.220031060432267        6.53434890790709        1.75753653227727     
   4.36478183215080        6.49045289741177        5.46838073474824     
   4.17191032547622        2.56485058980602        1.52493920583957     
  0.192222873105095        2.54171868631435        5.57222228443109     
  0.104991638852024        2.71621539792088        1.60658465790996     
   4.24730857314567        2.48324750157905        5.35679597082544     
   3.89458609698993        6.20494179172238        3.56012872881592     
  0.221195388348807        5.93768064670684        7.62840484996788     
  0.326635928097965        6.72913455997055        3.67261136047878     
   4.49801341964175        6.56295215638828        7.52135221154264     
   6.20842713050710        6.13043880647491        1.84174698711713     
   2.27061400350455        6.94362809753648        6.09176060935845     
   2.18145420740094        6.48151297683890        1.58928796052877     
   6.27391139404229        6.07796651359457        5.21289288887376     
   7.81104769619727        2.11528793562002        3.39463642312515     
   4.00157198177146        2.20506091822664        7.27542687640731     
   4.46473596212807        2.64644641200088        3.40652488512656     
  0.579724772797895        2.86305072008757        7.43100138062602     
   2.16214822663847        2.51793819977494        1.83310445888532     
   6.21414884169186        2.93772077791381        5.69566603025523     
   6.19611147673006        2.64220352258912        1.10976755409420     
   2.16397548609744        2.47623188439685        5.14315929261495     
   7.90879793114534       0.500682983753857        1.43844294570347     
   4.68735575010904       0.471187788248313        5.25192570684613     
  0.295171988611761        4.75108075988053        2.08425646095133     
   4.25841845795118        4.50162007844093        5.75625710047094     
   3.88945610851732        4.50757331777750        1.49377683722685     
  0.472598568387628        4.49389500234041        5.32685119249575     
   7.83843481392308       0.610765316729658        5.59072182676548     
   4.27300594635536       0.511828696995552        1.59714849872761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.457991223258     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.554423814883327       0.750267988130262      -0.211196846521480     
  -1.35776138662990       -1.17482235056620      -0.667486504889505     
  0.445046707936093      -0.231457901825613       0.827760609318658     
   1.70561053063795      -0.954994693991359       0.538498080306934     
 -3.648534810458716E-002  -1.05658779308862       3.740868379684326E-002
 -0.130354486699468      -0.460418038426864      -0.932558371306176     
 -0.881905218791286       0.459930788175164      -0.554404741945548     
   1.75252711671228       -2.00196158602350      -0.586409105156257     
 -0.695080981006701      -0.140266868498025      -0.666191315720196     
 -0.111625327035745        1.39866952230189       -1.75927402742461     
  0.186256628280837        1.75774613583934      -0.925750866941122     
 -0.806015451418873       -1.97239894547937        2.24839455057316     
 -0.215456968513410       0.298017816805172       0.132507372656685     
  0.371921337834705        2.53297449610796      -0.916546608687898     
   2.12640982822567      -0.818706318837409       0.970290522681357     
  0.284270984472227        1.10462764024264       0.131422345984389     
  0.775722732571513       0.936298467019594       0.915497624172806     
  -1.12407962860334        1.33527115270359       0.826938800504073     
  0.845075942187516       0.589792697065158        1.49762889929845     
  0.286882760224237       0.449926007914383      -0.318127025888824     
 -0.770120020483939       0.466508509431328      -0.312052720571232     
 -0.212583354713027      -0.587698687982361       -1.29083038361591     
  0.403250196808323       0.902643823653693      -0.297129386043094     
 -6.898581398527057E-002  0.303294683938642       3.221093383217900E-002
 -0.165214897244689       0.968773829321535       0.122931376976705     
 -0.424616804115901        1.19713774928097       0.883734994511232     
 -0.102618571037609      -0.210374476266307       0.705321685708925     
 -0.276158577175381      -0.362486720271666        1.35718420438200     
  4.027323368801156E-003 -0.276904357154320       0.196663996723083     
  0.225373240914991       -1.03584572940860      -3.255687347727553E-002
  -1.28187657421423       0.829882935179973       0.544147880948702     
  0.573425705460701      -0.653936430229434       8.954607946794312E-002
  0.279985691297162       9.692377934598412E-002  -1.49828721632809     
 -0.758009219433819        2.01970154172533      -0.481588644450375     
 -0.554284626292559       -3.97269563832887      -0.447303138293108     
  -1.43727467670858      -0.471186514868640      -0.432527499916888     
  0.543141437950053      -0.626717689905103      -0.640220962399006     
  0.123538460381144        1.11719708237005       2.931492879063219E-003
 -0.201306730659415       -3.25457488410254       0.538826010111018     
  0.124515262851866       0.730283762487946       0.392473950998139     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8462759983913       -7.44340663907176       -22.9648700230064     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.97198342688245       -16.8142558980784        14.1130616986922     
**************************************************
     Configuration num.    517
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.666295661277380E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95988913001122      -0.189629321976592      -0.181213803268592     
 -1.990090336294802E-012   7.86284991452893       0.154749216182037     
 -4.902022910002552E-012  1.057938962378095E-011   7.84281244080902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28914250817383       0.162980531235361        3.39547197628279     
   2.24485109168376       0.837771272388098      -2.946061387271379E-003
   6.20120837365668        4.29882999124318        3.47242048059136     
   2.15327579680724        4.76295663454387        7.33674081357349     
   2.20228051190130        4.60831691237380        3.53323174395168     
   6.04202604230327        4.66786179189064        7.58139079103357     
   2.40102703184286       0.448823266476872        3.73615237623765     
   5.87015786753352       0.889568716647483        7.42267476458993     
   4.24471419327802        6.42574693104468        1.65637168697079     
  0.259523818222510        6.43329375362082        5.79038717679660     
  0.224416977543682        6.54054318199966        1.75733290144812     
   4.38728193977149        6.47399021316903        5.48404100849567     
   4.17099218573208        2.56049967658900        1.52361215241944     
  0.190028793416342        2.52503592862276        5.58210189823747     
  0.117195256423593        2.71718935220901        1.60910319913468     
   4.23851371502845        2.49030118558255        5.36042396709798     
   3.85831619497241        6.20007701163308        3.58933347062511     
  0.192735323333192        5.92325514453123        7.64457714398788     
  0.388638901777719        6.72396441915092        3.75107390582811     
   4.54246196570555        6.56928478978588        7.54171848688103     
   6.18358657622196        6.13254469918638        1.86289929499320     
   2.26928532467382        6.94199109234748        6.06124814050744     
   2.14234954115138        6.48093706950479        1.60115620635763     
   6.27985778160955        6.08373820900317        5.24347720785861     
   7.77247748622111        2.08505686630353        3.41263858708375     
   3.97908527904983        2.22946337586986        7.23722533429324     
   4.41041984747915        2.58289372502517        3.32833805401778     
  0.627898737147518        2.85865702585961        7.39447772828171     
   2.12926881869869        2.49380357011324        1.86060708609732     
   6.23486981792288        2.91928217093459        5.66043098877839     
   6.14027397598701        2.62754495891174        1.12952102489104     
   2.16659770549840        2.44683199521880        5.12629060267331     
  4.553445958139852E-002  0.703735742163439        1.57678323556019     
   4.68206164718537       0.461151011735358        5.29464800626175     
  0.273079461199091        4.70296453070870        2.07303325273339     
   4.27306745602815        4.50192219279642        5.75052136067180     
   3.90920703260207        4.53273116965301        1.50563448066137     
  0.507542216980263        4.49917579776148        5.27527783172788     
   7.88001245503165       0.589241341161722        5.55777878034121     
   4.29479982564218       0.504017782687971        1.62479511381871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.623874930148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.513062445179737       0.703185081620841      -0.158459660841880     
  -1.34463692128398       -1.22958214125944      -0.672560816678388     
  0.542968472268371      -0.253611212276752       0.742895218306366     
   1.66494210881118      -0.861413626544831       0.614203654783855     
 -0.392471214093363       -1.28355026524886      -6.363230276150166E-002
 -0.116268183849947      -0.697001770023653      -0.771128828107358     
 -0.794233592592899       0.399779777085635      -0.610046544744250     
   1.55297928211548       -1.57505890804060      -0.384857007061336     
  -1.03084233998035      -0.231068283133667      -0.416142551680591     
 -0.286786265955483        1.47169670388800       -1.94326294002376     
 -0.169271253436958       0.782805125984599      -9.372659186219164E-002
  -1.25723905060657       -1.70425730872497        2.02354176462772     
 -0.810905347932068       0.516690721774273       -1.07246022558873     
  0.752400906796041        3.08697476955372       -1.58945039458397     
   1.45939888810073      -0.821820742723759       0.780008801350679     
  0.326298205164732       0.765616304320237      -0.603869529062775     
   1.22255290065995        1.18129437516497       0.619145471808634     
 -0.770068351936451        1.31407203150336       0.708610818089254     
  0.509877449602677       0.586682275219273       0.215897727181091     
  0.107509647946082       0.461675377549842      -0.348307483871029     
 -0.330275319876528       0.510383822386674      -0.151083291261473     
 -8.974688157444728E-002 -0.683132113886032      -0.869536166057623     
   1.15749914631901       0.816994756446877      -0.409149011229844     
  0.228320361765165       0.124724251566946      -6.792980865450332E-002
 -0.165857250101696        1.08240883199467      -0.217573411856452     
 -9.914427222891649E-002   1.02370109404728        1.38483986564420     
  0.224572879878119      -1.203396104040370E-002   2.68892797994496     
 -0.381281201799562      -0.348453630577793        1.97365840861912     
  0.257657653999924      -9.071882099543335E-002 -2.631810276420920E-002
  8.658796831166200E-002 -0.932812740400859       0.209513057285629     
 -0.145912906810217       0.689646827160643       0.366667257846058     
  0.441348534743738      -0.396129289716077       0.124616557025209     
 -0.154223654748998      -0.263520934847546       -1.19638926586468     
 -0.665523202412929        2.09105434470735      -0.760911486850812     
 -0.573992008569468       -2.60278695985825      -0.460773117884600     
  -1.42235075407936      -0.550336182433805      -0.448324580748090     
  0.347921994165110       -1.12293415128841      -0.656319624982728     
 -0.117657448728117       0.865049963590908       0.472382462103116     
 -0.366786577117508       -3.62146328696538       0.907301146517738     
  8.653627368906792E-002  0.808543817195199       0.165345975164331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9441419607245       -5.03069950889013       -15.7998708991320     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3665007450527       -15.3774357331878        13.2213307882585     
**************************************************
     Configuration num.    518
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.718835165895558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95763527143360      -0.201203987834814      -0.178031416734152     
 -1.965757724783896E-012   7.86146132715288       0.160397248437011     
 -4.937056693925019E-012  1.054556371452913E-011   7.84086665909827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30193329781052       0.154896865553823        3.40095140820671     
   2.24718560345714       0.830537791248222      -1.356762859139111E-003
   6.17718515657285        4.27580600295451        3.48665436483504     
   2.15526954294612        4.76618732681596        7.32249245263601     
   2.21416148718817        4.62567349646927        3.52294816185500     
   6.03533609969068        4.66689228315675        7.57736440197234     
   2.38581669315800       0.453479429073986        3.73210848768352     
   5.87515322775584       0.859948098970469        7.40775470357098     
   4.25173778918393        6.43327358146981        1.66789842312360     
  0.277707560078470        6.43733404513064        5.79475047469475     
  0.227644457415535        6.55063334151145        1.75404212897030     
   4.40648680122690        6.45572742857219        5.50262145933843     
   4.16839989468056        2.55856182481405        1.51942185618005     
  0.187310492498328        2.51622376023390        5.58735433601974     
  0.132781424020990        2.71553680327972        1.61267620817677     
   4.23041042792424        2.50184959386158        5.36617841155727     
   3.83878623443547        6.21770543216779        3.62662451974192     
  0.150764518607421        5.93541739347828        7.67062117601494     
  0.460738613896448        6.72591825205927        3.82344920345567     
   4.58934481695333        6.58145212824024        7.55539646450416     
   6.15675098244799        6.13915615440752        1.88327441560823     
   2.26842745431196        6.93007339454114        6.01947292195915     
   2.11671288359862        6.49397586373443        1.60665568236156     
   6.28470237208929        6.09331683646758        5.27559373174217     
   7.72155766924262        2.06785006696480        3.42440706219899     
   3.95551568918177        2.26819554243958        7.21969470651881     
   4.35872843492193        2.52063981758212        3.28941123189213     
  0.668896971049959        2.84818245889404        7.38755969031295     
   2.10305283788919        2.46851793415564        1.88725948415842     
   6.25152425096792        2.88698112985325        5.62960019911190     
   6.08057432124684        2.62930613944985        1.15090656713816     
   2.17232157140320        2.41551368312090        5.11412037879030     
  0.139954952553543       0.728829075967978        1.52360483764200     
   4.66671573081923       0.481058496349415        5.32359173622427     
  0.247029818208131        4.61664826364725        2.05044290866798     
   4.26677903074302        4.49736671279679        5.73414320416649     
   3.93106256243970        4.54156901145998        1.50735905065115     
  0.539882736840927        4.52104804033285        5.22943193347843     
   7.91451466248676       0.515536296919844        5.53618708540943     
   4.31499371430330       0.506885409272198        1.66009983052529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.873170174877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369476480890834       0.636003006248389      -9.485442109927694E-003
  -1.22597951878782       -1.19452961679098      -0.762552785137841     
  0.626290232541862      -0.247926112941279       0.574291194582934     
   1.43884278613485      -0.758467534892343       0.683734700336813     
 -0.568415412975788       -1.39461272766847      -0.182910090365942     
 -0.131656543845029      -0.907061360464018      -0.603164981678639     
 -0.605751288792877       0.381232585441539      -0.641258064949822     
   1.42150373694052       -1.09649032845473      -0.203882018960653     
  -1.29898691434086      -0.181984401399708      -0.148513412334602     
 -0.553814262214850        1.71899344945562       -1.85211689956614     
 -0.622807534310231      -0.229119947390696       0.520423673756972     
  -1.57777972892417      -0.909135764178538        1.77845131084845     
  -1.24261515366576       0.535698870080343       -1.74049219372695     
  0.937431750032147        2.08982137736450       -1.86502407786637     
  0.838375290028146       -1.09973907006783       0.470225792695691     
  0.223049445233848       0.415931876385151       -1.06491763983432     
   1.42116821007255        1.17183651704875       0.136404148766881     
 -0.200420671853971        1.18214985605650       0.337182503844766     
  0.126180675065643       0.494141858191124      -0.833298444855441     
 -9.781959665065851E-002  0.390761937880521      -0.353140614268395     
  0.310267954697397       0.448398868798690      -2.533990192704035E-002
  0.109184116106044      -0.729454675549535      -0.341183102032120     
   1.65979834196235       0.597626451108230      -0.454749250540160     
  0.449785393966684      -6.633359523617062E-002 -0.151478360843183     
 -3.122409350718385E-002   1.15130999304305      -0.285980644483515     
  0.105670050369963       0.802263746021292        1.73156102381383     
  0.436025866668047       0.221507583102265        3.86116031054221     
 -0.545264954288400      -0.240923876564126        1.96180365288170     
  0.501177635208821       9.802530268318263E-002 -0.108094049016465     
 -5.536888990334021E-002 -0.704403754367151       0.475443325370492     
  0.871950086394823       0.477670571648924       9.869347863115084E-002
  0.284631682276980      -6.837036782703411E-002  0.247715834107453     
 -0.633106082323289      -0.802814675677431      -0.864338219461138     
 -0.613100327502606        1.50591850488719      -0.905383579666312     
 -0.451717770078255      -0.547083027649265      -0.377454750507561     
  -1.27655846501373      -0.516815880411177      -0.423772079554374     
  0.176105027280112       -1.23044868677739      -0.604710980286087     
 -0.313406270698851       0.343194679947602       0.948998152720098     
 -0.273877578192346       -2.42161817760191        1.08093252125879     
  1.255147831833098E-002  0.684500566068038      -0.102969391910500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2652032550849       -14.3780178701664       -12.1058294205364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.2973748774321       -13.2592539386227        11.7887189291113     
**************************************************
     Configuration num.    519
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.718835165895558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89567793013768      -9.574563329269192E-002 -0.136899185601940     
 -2.165838491498590E-012   7.67820313235429       0.227339115967513     
 -4.967554836063196E-012  1.090274336065755E-011   8.00050514665818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52820845231581       0.735203563554181        3.42662536942369     
   2.31450106206521       0.642711740384096        7.76091429859252     
   6.26021487966860        4.38295810507990        3.68108460992005     
   2.23454995172039        4.76610133614780        7.70357398981858     
   2.42193170956074        4.74726206444206        3.40311092933690     
   6.22789889115507        4.56209344367033        7.75457939483436     
   2.48491109991291       0.899589606264998        3.68475388249051     
   6.72786234823599       0.773507835193127        7.36348590232761     
   4.36949045623254        6.39856497668481        1.58698146413594     
  0.368264991772194        6.53806430162397        5.75913780784668     
  0.294963011272251        6.47761331648086        1.68192946004209     
   4.17325213740881        6.55640092877537        5.62845002009357     
   4.45985706974904        2.48889340850349        1.49313799652738     
  0.638541226343797        2.76390970056110        5.69432515551613     
  0.623326747563173        2.63925479504166        1.57569966553396     
   4.37537877757376        2.65756485021166        5.68514909367694     
   4.32132855228904        6.46646708596005        3.60101328611409     
  0.326396655365409        6.36237043378968        7.71971155373136     
  0.206342473475232        6.43296458480418        3.77050143092933     
   4.40900691040224        6.47002401908834        7.54436155345436     
   6.37945725295843        6.06138960738524        1.73577782158553     
   2.23467764761951        6.27732977840717        5.54524630778368     
   2.45403317461462        6.69489253242191        1.56836931166324     
   6.24405600551529        6.67325874937374        5.56019854240965     
  0.523792020728070        2.29922395445405        3.62377216276464     
   4.70973211179153        2.49868122554839        7.60790197705577     
   4.28168862549736        2.73796599500939        3.74687882847894     
  0.516884107226505        2.73155387516612        7.60717821856655     
   2.50703628853900        2.30677180931692        1.62337316095105     
   6.40208600732028        2.37510625434977        5.39138702825472     
   6.37060450977246        3.01824097212347        1.65958221907361     
   2.46800572582056        3.35859157095163        5.86770351941864     
  0.262951516377105       0.722879926248700        1.45412634916291     
   3.67125389387356       0.802004033509916        5.63215417740743     
  0.889982754451997        4.57321899310762        1.71168863091032     
   4.36840502309449        4.68689398627895        5.49175954764568     
   4.13892655621890        4.43334456931513        1.54678863171707     
  5.373646147787955E-002   4.53826716273985        5.96780268866507     
  0.634877873049551       0.786734513968043        5.59349822363851     
   4.56569472420050       0.513026528885680        1.35825753861080     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.400998356850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543146206841171      -0.412420525270886       0.225308422784831     
  0.587982475339756       0.901170006899185       -1.04002061956376     
  6.032889215079162E-002  0.633554966803548       0.507091015766777     
  0.639011295229664       3.487315786265011E-004 -1.465526297354272E-002
  0.779118186094889      -0.361566932926620        1.66517132917126     
  0.118416976855632      -5.043586017757266E-002 -0.981721612111209     
 -0.566513175572481      -0.668108626436919       -1.14777076342515     
  -1.62020152707215      -0.109576965254952      -0.629379462066251     
   1.08209742673072      -0.851527839439326       0.499951706414566     
  -1.24776873237674      -0.562939496072676       -1.26481555329279     
   2.48516376993922      -0.425787931854706        1.60724254788451     
   1.39093303790871      -0.392233698160971      -0.300033411200421     
 -0.214387944416024       0.581496458476058        1.07755605412851     
  -1.18431303424912       -1.00789191256467       -1.10065570334818     
  -2.06206241585601       0.431838646844565        1.29218244115516     
 -0.517739385836956        1.04389527514632      -0.356269250741506     
 -0.220749007879958       0.325191198124942      -0.255617622016534     
  3.536718885186316E-002  0.704926776163081       0.417628541606168     
  0.475723309137832      -1.270541576958951E-003 -0.430012522585071     
 -0.157708152066381      -0.363137340450490        1.07276344338961     
  -1.94643971663159      -9.509303870836486E-002 -0.152156071340143     
  0.735348970645404      -7.025934170382858E-002  0.199616851465953     
  -1.28108039496456      -0.674253984013700       0.659814332419049     
 -0.190905647117344       0.578094875294933       0.396668149960231     
  0.481340504087812        1.74217098755304      -0.390920306499230     
  9.223848066250773E-002  7.801454446801816E-002 -0.695843453527996     
 -0.295739422518571      -0.564226525207872       -1.32676009842722     
 -0.153263814521737      -0.388548423222972        1.07994464257506     
  0.151131129806001      -0.176678788224725      -0.311516275905983     
 -0.622431559814893      -0.438813214669718       0.131373961715527     
   1.14970052500707       -1.00751097179646      -8.131391563216957E-002
 -0.131902496808361       -1.74936196168631       -1.04627065589460     
 -0.292562969947729       0.137981946358697      -5.334379038682804E-002
   1.34795387200019       0.546272644666821       0.623717993015891     
  -1.14958125684122      -0.227556278867078      -0.222101618741893     
   1.54512877838667       -1.61227989816918       0.563255446183313     
 -4.886537939885365E-002 -2.649509475913405E-002 -0.239272593242411     
  5.107386378907781E-002   1.70526388688789      -0.920367057135052     
  0.376513752040977      -9.638919146535023E-002  0.644105570925456     
  0.858751543101136        2.92735013015626       0.298453507959322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.01705043617541        17.5365287386447       0.588053065674539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9365082700624       -16.3159971289022        14.2454372174589     
**************************************************
     Configuration num.    520
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.718835165895558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88887100982282      -9.642571335958712E-002 -0.137626200939561     
 -2.165154253140827E-012   7.67766346497864       0.226515419557336     
 -4.964767553897728E-012  1.091056031116931E-011   8.00378107371990     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52311847043670       0.734094148296593        3.43535778385754     
   2.29087507436496       0.644151425022611        7.75343841383133     
   6.25509322866714        4.38699259329225        3.68625740027894     
   2.20233809189997        4.76737858707879        7.71980062355754     
   2.41941380664120        4.74766065057666        3.40010076179623     
   6.23075661923187        4.54702718609375        7.75778074034774     
   2.47946078512580       0.896552302550350        3.67524104626876     
   6.71948970082490       0.771277015579664        7.35480055787750     
   4.35825915151250        6.40383970852492        1.59374496738438     
  0.375106277067709        6.54182843537924        5.74915478443130     
  0.288845750235632        6.48385288276340        1.67442786961314     
   4.17585408729586        6.55403531755964        5.63137926349689     
   4.49108630802456        2.47019261889773        1.48585204261276     
  0.653341138927550        2.77817792982595        5.70112059635010     
  0.618358345740399        2.64055172157618        1.57527185235170     
   4.38036814014481        2.64695761618787        5.65963343013224     
   4.32949110291424        6.46296705229289        3.58726049064263     
  0.300127767908277        6.37916096759884        7.69505592463835     
  0.207820498062690        6.40206538311409        3.79900639868506     
   4.37867217508034        6.46592533720714        7.50318873466411     
   6.42584324969309        6.10915659610698        1.67681951372989     
   2.23757586578446        6.29474933902658        5.60916901158828     
   2.45953062808006        6.70028694825947        1.55973199635765     
   6.25229470283288        6.68419807506917        5.57236380881001     
  0.515112122199251        2.36483726066550        3.62425207890466     
   4.72519377725655        2.49642659101991        7.62476215816414     
   4.31929974831422        2.77031653340133        3.71715654034970     
  0.502840725054817        2.72980507266542        7.62585981666526     
   2.50864015675453        2.27241898792546        1.63880948860264     
   6.38428959508036        2.34036124565027        5.37450714844870     
   6.41003536244758        3.06969865642469        1.64201396355528     
   2.43325737921854        3.35592752181344        5.93605978497032     
  0.277202069179924       0.730702138704557        1.47528447407687     
   3.66469399983467       0.791650252613572        5.64154664409682     
  0.908977309382998        4.54935106673219        1.80226936467442     
   4.35768987485000        4.65722660820498        5.49666425845185     
   4.17539873363536        4.42822695329291        1.55293804284078     
  7.999635577957144E-002   4.55733069006700        5.94030419108349     
  0.592273900093270       0.752421875222902        5.61157891130396     
   4.61581214640053       0.538032005884057        1.35754994463086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.075912516862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.421484818540210      -0.357774083305290       0.223214773710878     
  0.697107315059957       0.926937109112624       -1.06726045235028     
  0.152173092799422       0.641865848059639       0.429206373496386     
  0.757122489580196       0.153528158233964       0.224926404753261     
   1.23985704389107      -0.360974014632985        2.13532525241379     
 -2.142667839036849E-002  8.754260515249118E-002  -1.19584079735208     
 -0.602090903164342      -0.554344783894798      -0.998486207934376     
  -1.64479584113983      -0.144196531023467      -0.517795414021892     
   1.50395394164558      -0.502529860349223       0.162359388776582     
  -1.51851974531230      -0.931699542740806       -1.08953804455765     
   3.94412096485859      -0.230017183610307        1.57463079402203     
   1.25529003216759      -0.680513455839095      -0.702390881407084     
 -0.585688162688313        1.31433310163041        1.54152177529241     
  -2.00420556193231       -1.56341152248856       -1.10140894060970     
  -1.91033769670066       0.560165591229044        1.53987073486336     
 -0.476132639773600        1.05358067274780       0.264140942298570     
 -0.204819174651681       0.348669799191646      -0.117063118631527     
  0.152730527169888       0.542288555775925        1.05854270233022     
  0.490351454604841       0.140053491793418      -0.905560747829482     
 -1.805795572617362E-002 -0.375249665443354        1.88125354655879     
  -3.67921069222998      -0.459709090056144       0.156299484169955     
  0.955887683538714      -0.167570278157226      -5.208443207235061E-002
  -1.19523569784759      -0.719156717888892       0.741108171270284     
 -0.446378425735572       0.473167255826528       0.265948992913804     
  0.624458817995502        1.30691577013155      -0.116311454164100     
  7.963128140775758E-002  9.203872088425445E-002  -1.45979950417863     
 -0.529799034198356      -0.842119659294956       -1.10038807049479     
 -0.190555535220697      -0.230087077938901       0.701836115232810     
  0.521369188550299      -0.128402533738964      -0.471868882369683     
 -0.622289669727877      -0.207388835912212       0.195966050846195     
  0.906598556001143       -1.29560958658710      -5.510211070143513E-002
  0.900127927784711       -1.80983288393250       -1.38153180496456     
 -0.398366043221798      -0.139052757389497      -0.154527335431537     
   1.29994001827125       0.746000333051353       0.331838358701901     
  -1.56460423015224       0.237886428458607       -1.10425608267349     
   1.51324239712564       -1.15504771634394       0.477639522566290     
 -0.185925407350439       8.929940821844719E-002 -0.299435551333530     
 -0.111312044407521        1.29502851774249      -0.753048550654440     
  0.692638388718384       0.981450559289096       0.451191289789178     
  0.648379400473117        1.86198516908795       0.289537467989775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.01963468360189        18.9016908553296        8.17565247160272     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4270018059831       -16.0263259182248        15.0882106559882     
**************************************************
     Configuration num.    521
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.718835165895558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88378460277088      -9.365080386911041E-002 -0.137956217920294     
 -2.165182358150353E-012   7.67846015896520       0.225704611439725     
 -4.967719684983898E-012  1.091443652534231E-011   8.00818764617636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52012918547328       0.734488685989454        3.44313964468489     
   2.26904007136720       0.648306874907493        7.74414936379668     
   6.25167340258643        4.39628482846870        3.69328027032136     
   2.17335256209632        4.76883389798532        7.73824515094965     
   2.42045921327167        4.74866210540949        3.40304160707158     
   6.23608033347211        4.53667600924988        7.75906963045006     
   2.47216502161154       0.891954816873711        3.66411436864708     
   6.70852992449928       0.772265099619758        7.34527204714724     
   4.35229604241871        6.41108411692507        1.60092146070964     
  0.379486288488873        6.54353320801183        5.73537794563173     
  0.290295350093941        6.48929259963473        1.67014980196835     
   4.18262788682535        6.55460315498100        5.63394570550330     
   4.52242678703550        2.45750284533297        1.48170671047899     
  0.663930791317341        2.79158782879909        5.70437024462677     
  0.609359463241078        2.64302467873216        1.58032743081476     
   4.38490658986892        2.63999521137362        5.63616248724312     
   4.33606166467575        6.47156338160276        3.57332645009425     
  0.273421693329758        6.40452616830986        7.68308109315431     
  0.213515360147712        6.37634877530571        3.81240446665440     
   4.34236515423999        6.46117803205917        7.48694609908749     
   6.42480966690060        6.15318603747376        1.61904857600787     
   2.25274894073584        6.31223252724711        5.67727841549798     
   2.44677699870298        6.69982654660672        1.56106865927716     
   6.25052729797047        6.70438536092658        5.58899836731719     
  0.519035378431908        2.45021737450067        3.62222793542271     
   4.74400504294335        2.49973788012332        7.62251046735988     
   4.34856272202432        2.79309743141095        3.67369861876000     
  0.492437723964703        2.72827134296290        7.65400888315670     
   2.51779782723786        2.24008620756993        1.64901000745656     
   6.36548943012350        2.30628928837847        5.36414062242451     
   6.46252347857599        3.10074520924875        1.62120286737387     
   2.41262865316320        3.33253466127944        5.98218418679080     
  0.282711732996715       0.734894829396679        1.49599324248545     
   3.67918208970372       0.794357799206070        5.65273375787880     
  0.907117060225951        4.53500211291891        1.87407241308979     
   4.36771513383827        4.61640729618984        5.50922132413576     
   4.21030108394946        4.42559647458495        1.55715050700899     
  0.104879730212017        4.59634169280317        5.90534812941681     
  0.558571341196748       0.736011836079306        5.63552549456917     
   4.67913494502811       0.596798672005530        1.36307635552149     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.057108463945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.300402899787375      -0.282339920686641       0.185191202257138     
  0.771592993355786       0.852518244362057       -1.01137271457263     
  0.237320340541404       0.585576004242898       0.269500858668618     
  0.845618776904464       0.213760136217478       0.322802667816999     
   1.58912816012504      -0.380116834522763        2.39013661862709     
 -0.126002012179321       0.235285867902199       -1.33857577535186     
 -0.571746640408088      -0.464701603820765      -0.791749822609487     
  -1.64903119689593      -0.192863352814973      -0.349887300782318     
   1.72360161011636       0.268217985402324      -0.170240242200918     
  -1.46344152539452       -1.04207900569946      -0.792636712067774     
   4.10980993668088      -0.226600536650465        1.75598602474447     
   1.22854412343353      -0.938790086335537      -0.858041878234299     
 -0.893459510032915        2.37216689497445        1.65559500065161     
  -2.78902244252255       -1.70148436391173       -1.00899604476176     
  -1.54739907645151       0.676905929746121        1.77423201197502     
 -0.369643889903974       0.961097317302182       0.503283976323505     
 -0.221142741739305       0.344500937998694       0.174259261348417     
  0.238542839531519       0.393290781177718        1.29551152441562     
  0.484580771733734       0.314260318373419       -1.23862454293899     
  5.313892412791164E-002 -0.382839801909035        2.27473946456661     
  -3.86470294680113      -0.569300203017035       0.249101340219473     
  0.747987758566551      -0.209058860222234      -0.310826402934363     
 -0.931743346962372      -0.648906404967389       0.732016982359884     
 -0.499546783618201       0.373887831483258       9.609922503916667E-002
  0.619116765890284       0.707071389711663       0.258989589299561     
  4.864101325822695E-002  0.147776018857197       -1.60668544172824     
 -0.625708784049720       -1.04619227342111      -0.768439249733869     
 -0.203876698497270      -6.103746586878823E-002  2.758417272642296E-002
  0.635703531991200      -2.480035627985223E-002 -0.613083876280746     
 -0.528930179149731       6.888537177003246E-002  0.203873965085520     
  0.511392930877452       -1.42057651962667       5.712498240564597E-002
   1.67970872042841       -1.60043592154869       -1.41123359613886     
 -0.452660364537289      -0.257695465839096      -0.172364742583205     
   1.12836352297702       0.623013147516970       6.527946752717008E-003
  -1.81232882984755       0.510953149140927       -1.84311825171206     
   1.41241684554757      -0.425626323847546       0.377651233682621     
 -0.321829960244841       0.404037888002155      -0.335928134871420     
 -0.187884311604971       0.457041000580193      -0.514656590448612     
  0.940928356896675        1.66175394826449       0.210720504119488     
  0.354497300572421      -0.297153318823920       0.314937750298914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.54534080043862        19.1278459749563        9.52664175118810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.5705423386619       -16.6213865193130        16.9378374532515     
**************************************************
     Configuration num.    522
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.718835165895558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87921109984984      -8.856263584457869E-002 -0.139115798119714     
 -2.163821234444324E-012   7.68087999729810       0.224445912756497     
 -4.964285235421426E-012  1.092213489116714E-011   8.01232068183063     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51774660495921       0.736974801599703        3.44909652991690     
   2.24778121814225       0.657821237344039        7.73303478483476     
   6.25025356066572        4.40940169000164        3.69995708661154     
   2.14806072675782        4.77252606417952        7.75878058924360     
   2.42605782897228        4.75053148595184        3.40863762360598     
   6.24183607173588        4.52876645085655        7.75515467185076     
   2.46439815924324       0.886292406597954        3.64959439473396     
   6.69225600756835       0.774909409596542        7.33350547710980     
   4.35073643310187        6.42161794372341        1.60584730385099     
  0.381171575207194        6.54537062412534        5.71874790381007     
  0.301269198315442        6.49542126507961        1.66731810338816     
   4.19175571450091        6.55651424546722        5.63323381805247     
   4.55250766501270        2.45104084784853        1.48017567419018     
  0.668668475269903        2.80361828664948        5.70447751905257     
  0.597066954541234        2.64783429906797        1.58938511839501     
   4.38726271862269        2.63596608700067        5.61301546657344     
   4.33761215973413        6.48817142411164        3.56351679618144     
  0.250353020725165        6.43656439752683        7.68878464205812     
  0.227782953646174        6.35676003009620        3.80732627519099     
   4.30433404454743        6.45222326947578        7.50575858530216     
   6.37048351507707        6.19531035674093        1.56083656859910     
   2.27370547671824        6.32713413968945        5.74267931260228     
   2.41995142721464        6.69287794568234        1.56954318877759     
   6.23968607298245        6.73317418311607        5.60524734285041     
  0.534884436847369        2.54512156300097        3.61956865942814     
   4.76331293826835        2.51053318215570        7.59622928290166     
   4.36528240410335        2.80294924276878        3.61896578458623     
  0.480712721780011        2.72609330688827        7.68522199197799     
   2.53478644091886        2.21093768731425        1.65316317083020     
   6.34110236342352        2.27755037450435        5.35581606996670     
   6.52606895575519        3.11217485744575        1.59863709901286     
   2.41036299548508        3.28382549639573        6.00575189911952     
  0.276235866251494       0.735625425934080        1.51519207644533     
   3.70886028007510       0.805253606709258        5.65906168370333     
  0.883487052260669        4.53355762536726        1.92045600079710     
   4.39678134578885        4.57093272354963        5.52866408066843     
   4.24194644693065        4.42791309680067        1.56165346840396     
  0.120157236922210        4.64804840714641        5.86541155499123     
  0.537783224760083       0.743943898574109        5.66212123870894     
   4.75441458620711       0.651349733722329        1.37160696587624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.405710145795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204510544570044      -0.252148062168553       0.129390693859498     
  0.832972673329698       0.680186579385177      -0.935381799962756     
  0.299871967771796       0.514769394922238       2.754761014250499E-002
  0.956390230141687       0.140308448140535       0.203716029723019     
   1.63291943305233      -0.434652549962261        2.32414296084886     
 -0.200488370841020       0.423034643872881       -1.35273919039052     
 -0.509646430828616      -0.413502563792472      -0.555825168833572     
  -1.62687451124218      -0.267587996294607      -0.146040120705535     
   1.67674159174993       0.615540627548446      -0.491727807650282     
  -1.13870793546830      -0.544726653669557      -0.353466341624589     
   2.50911512615702      -0.453320666640537        2.01355316379220     
   1.35219775645691       -1.04363954327473      -0.475369175002056     
  -1.26519445530517        3.44758598481103        1.35186522993716     
  -3.31333818861454       -1.56542047212592      -0.976054527926428     
 -0.968773262422150       0.583448013908774        1.94652319759854     
 -0.267869832194362       0.731445032832221       0.552930352398474     
 -0.247869371402626       0.340531320171970       0.502425042052595     
  0.318890954920349       0.235673177977535        1.00478311966983     
  0.454081120923710       0.528328987849776       -1.29961679184670     
  3.404425267588620E-002 -0.371395157551379        1.93896902465533     
  -2.06547756845743      -0.439878828059065       0.245359274868310     
  0.206168756234412      -0.229993012237888      -0.545683405724784     
 -0.658097242764661      -0.478268254539634       0.675004882780810     
 -0.367074253145336       0.257304534635935      -9.305364434267840E-002
  0.544534830426823       0.100513737790278       0.673254023474451     
  5.058554442235638E-003  0.160798666397504       -1.12937703265621     
 -0.580288091398383       -1.13843370109876      -0.360870585042336     
 -0.158767437919113       0.117543519701048      -0.658038423068064     
  0.556162954423097       0.121860109406426      -0.740064049688077     
 -0.323923142835748       0.348839175056836       0.128905834445834     
 -0.141213043730916       -1.33719361742045       0.218971331990633     
   2.02453657180591       -1.17120698570508       -1.13372153413866     
 -0.407120548538796      -0.114474216339963      -0.135320767408816     
  0.875187430489411       0.197957509398489      -0.249033446389459     
  -1.69442717613144       0.646061336988491       -2.24655376802639     
   1.23908008844477       0.442689156243820       0.230269411155593     
 -0.459643772607903       0.643318694476807      -0.357288553892712     
 -0.181840635064511      -0.714872323759704      -0.205278671220584     
   1.06632833165557        1.75073909968628      -5.452572554411494E-002
  0.192507628463520       -2.05937761315135       0.325750159846703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18039149736478        20.4538604297259        1.62789856542070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2334013007573       -17.9918771192476        18.0068221046459     
**************************************************
     Configuration num.    523
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.748645290817613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85852757403134      -6.241554574637084E-002 -0.126360892503283     
 -2.149184175995184E-012   7.69056452504009       0.195513457230099     
 -4.961521339704897E-012  1.092805083154782E-011   8.02868947553680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49980521340706       0.755382147271851        3.48124269818419     
   2.18642126714150       0.705512792765636        7.66113722095099     
   6.25453858561151        4.47941329708583        3.71944020294432     
   2.07832483565098        4.79330222689105        7.83500880993673     
   2.47586563053385        4.73736857734780        3.48206110935717     
   6.25885410373164        4.50872689680584        7.69841337119163     
   2.42767204148962       0.859949511820285        3.58752313842790     
   6.57885058837875       0.781614538735159        7.30277479189944     
   4.36844554399212        6.46592250810253        1.59681928819284     
  0.378718701024335        6.55134668365119        5.63773936999079     
  0.357310435697730        6.50851165008848        1.66165407039287     
   4.26210602351878        6.54244676777186        5.61848351535202     
   4.63650720761379        2.50112652675171        1.49928397834051     
  0.630196804456637        2.81836496033104        5.67870798837335     
  0.549176750045493        2.67209896691948        1.66166222334367     
   4.39169286381128        2.63748408098196        5.53540980324029     
   4.29228930412482        6.58384389697433        3.59827184564351     
  0.229030322450063        6.56987926263308        7.74510353323286     
  0.331900420268122        6.39344237379656        3.63762587775775     
   4.14850142622269        6.37195564377921        7.73322246664477     
   6.14219196880213        6.28398627183148        1.38448784200765     
   2.31491751901505        6.32091133582340        5.88528540908441     
   2.24134317185818        6.63813857902996        1.66271624463574     
   6.18554932979828        6.87592638438315        5.62119267369990     
  0.675964554506303        2.90344848208571        3.70231606572436     
   4.82122510524371        2.59483777715379        7.46592843838542     
   4.38873534583081        2.70128444453328        3.43666127946186     
  0.428382504214190        2.73679586905161        7.70384121439719     
   2.63387361329490        2.11772628848926        1.54640077978616     
   6.25715843237910        2.23110053206640        5.31607800075721     
   6.58089049441015        3.00907910256454        1.58934257612464     
   2.56432879324057        3.01670968831289        5.96379228679691     
  0.177340263841328       0.744573247979947        1.59502499148506     
   3.90012035982181       0.782665874256056        5.64506406320624     
  0.641494535289670        4.61240051505083        1.80689658730401     
   4.65306768891689        4.55807856577295        5.59050423768313     
   4.28839994383175        4.50982396231445        1.55932377650610     
  0.131542102967752        4.65888712051855        5.68115433014410     
  0.594155407222677       0.912342606745613        5.69286066194231     
   5.10711137976725       0.631472710711179        1.43225509908066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.166609649747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245748460618687      -0.367839493584464      -0.189400090514711     
  0.950618245144105       7.366742884188225E-002 -0.597291457151795     
  0.416439873922490       0.218899210488198      -0.793891403911890     
   1.35482365215999      -0.623011706032532      -0.639255690301549     
 -2.995238426190855E-003 -0.392096763752927       0.476816567345031     
 -3.570248414835916E-002  0.616983276018062      -0.624048722958168     
 -2.614677753221592E-002 -0.335862090904931      -4.191664340797194E-002
  -1.02578405664311      -0.126529596157064       0.537899440219821     
  -1.08412184468828       0.718272076038796       0.193935076486065     
 -0.194421635334040        1.02358175776074       0.826374999850392     
  -1.93352763319534       0.551520424870867        1.34748278496861     
  0.433102146985455      -0.439866427282805       0.960678578687920     
  -1.42455202442021       0.432131616994601      -0.529066796232856     
 -0.678633600006840      -0.328791280075696      -0.168345194949565     
   1.10649359779169      -0.334321306557603       0.354583110477839     
  0.373707660807191       0.317674289878741       0.562284792200707     
 -0.150095830915310       6.533696674294828E-002  0.548731825281284     
  0.508474410843283      -0.286629677700171       -1.06813072040233     
  3.285962731888804E-002  0.539116355205129       0.983282333632829     
 -0.250202193941792       0.305927706540508       -1.30089116156416     
   3.69635574872227      -0.887092206484256       0.429658833419875     
 -0.418912129190147      -0.200406838450585      -0.860412606023925     
   1.74070267610388       0.335730917416718       0.194554450675793     
  0.893364183332440      -0.422311561427299      -0.372670478958018     
  0.319025443345673      -0.778769103365376      -0.322517828497969     
 -0.382962815144651      -0.196046659464271       0.812113459448491     
 -0.287980647729619      -0.411924560896567        1.34029789825140     
  2.101678597167689E-002  0.129413946836804      -9.037318091269508E-002
 -0.349215723195344       0.644035005409620      -0.371395539335746     
   1.23760247408871       0.853713915283938      -0.212858842248717     
  -1.87770872785700      -7.491233531150537E-002  0.502234069281872     
  -1.55130986154409       0.286450013097859      -5.838732598086652E-002
  0.423163216877490       0.196375391276904      -4.694294009593542E-002
 -0.213648032062443      -0.736008757077608      -0.441848419367578     
  0.378395062832288      -0.192003574189544      -0.809806917025605     
  0.219266051193907       0.814102439120984      -0.408276273568369     
  -1.05615238311214      -0.434754865599167       0.135748762081483     
 -0.226651376202765      -0.148934593255894       0.541998546212271     
  0.471863472396072       -1.40660542913362      -0.767438646737440     
  -1.15803509222597       0.992215189748773      -2.626894348969917E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.762803976054281        19.7572761254756       -29.6403058737972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.51540861769341       -15.8533934090184        4.00064940890559     
**************************************************
     Configuration num.    524
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.748645290817613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85474684908893      -5.627516278009413E-002 -0.118791681035461     
 -2.143400663997545E-012   7.69566591414195       0.183824917290553     
 -4.961587120905567E-012  1.092557462123162E-011   8.02954857608140     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49377901527824       0.759751684130519        3.48835191437796     
   2.17832060111686       0.717920104899326        7.63560945502308     
   6.26073437971576        4.50147191918615        3.71655709887867     
   2.06986598392511        4.79444733241879        7.84421378317339     
   2.48977947986908        4.73416033613047        3.50635154884149     
   6.26117521121609        4.50714003055268        7.67503910348678     
   2.41776493565325       0.852352620190769        3.57068443398348     
   6.54365438659353       0.781865320082027        7.29897610850996     
   4.36947139230256        6.48124790933334        1.59147338785503     
  0.377184219684671        6.56025659900720        5.61531187522238     
  0.362050046769819        6.51477191507727        1.66464100209140     
   4.28640975037969        6.53863427361100        5.61659378549297     
   4.65010224136550        2.52544153202752        1.50753008612498     
  0.610382041594626        2.81722108444426        5.66955974555831     
  0.542206044982681        2.68018609080718        1.68236083463541     
   4.39175965012165        2.64006005560517        5.51851692158768     
   4.26926199157626        6.61125260013873        3.63192696455182     
  0.241421246787421        6.59064985663446        7.73706648784649     
  0.359984087898812        6.43041386118116        3.59425894297159     
   4.10842992518462        6.35470604532654        7.76301563704494     
   6.19416597035289        6.27775505757563        1.35911402613155     
   2.30805350688999        6.30955655305485        5.88863237871560     
   2.22694358598222        6.63981681632713        1.69347770568753     
   6.19126889916729        6.90266613570481        5.60890121707146     
  0.730622135719455        2.96806870555749        3.72915933564661     
   4.82665660686386        2.60649998463412        7.45689628548621     
   4.39195173192927        2.65348590066131        3.41762230695472     
  0.415375684942128        2.74392974409392        7.68719596005377     
   2.65002926973403        2.11062540338383        1.50056244413642     
   6.27746393442709        2.23872447798053        5.29945292735837     
   6.51734980129492        2.96705135631288        1.60888440445141     
   2.57986495124060        2.95939475421347        5.93296061764075     
  0.161333333544325       0.758234184555584        1.61729628131883     
   3.95353700978204       0.748561547960780        5.62332124487813     
  0.585612778459465        4.64507551151741        1.71987281368063     
   4.74227059698338        4.60296192240024        5.58807626543801     
   4.26868104559023        4.53820775213442        1.55990116725269     
  0.127306282026479        4.63315631412960        5.65567781749707     
  0.635628379409575       0.927582537425528        5.66913266853859     
   5.17533625153784       0.621071531486456        1.44925180930578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.143129289896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.293995565815426      -0.421460568764611      -0.182635220602212     
  0.941753266450816      -6.662591867994289E-002 -0.534959429492591     
  0.460963827496318       0.186278842103144      -0.915850819637302     
   1.40371596342794      -0.668059835539792      -0.808984823136128     
 -6.284045201786144E-002 -0.180129159422675       0.295137891687063     
  0.116881768973627       0.635073077877087      -0.433724796786323     
  9.457627814922102E-002 -0.347052580501049      -1.416371532677926E-002
 -0.743139777890069      -0.124090965493063       0.577222505432743     
  4.949528455966454E-002  0.737381775629229       0.445543488058394     
 -0.167131732329421       0.606965171243095       0.871249926384722     
  -2.26311592108430        1.16931534133295       0.691907065471232     
 -5.825618575547989E-002 -0.256545926130023        1.13636479755171     
  -1.91989173682072      -0.355600296429952      -0.860060056514547     
 -0.289033788202525      -0.419932749684169       9.893443898166270E-002
  0.526525657465294      -0.152539045631644      -0.141997338372154     
   1.01559486673934       0.214416928722053       0.613881807711652     
 -3.236093309647568E-002 -6.727959288250869E-002 -2.253645839098255E-002
  0.536939017392603      -0.210577090613611       -1.15572713436022     
 -7.549439870298078E-002  0.350690960497391        1.70796494200688     
 -5.710240373478360E-002  0.527434507906669       -1.58715269824435     
   1.92159227696316      -0.886548281099255       0.519957383517341     
 -3.659316417161283E-002 -0.213380904128760      -0.926266797240139     
   2.43876742493276       0.456624108276330       9.502362444754968E-002
   1.06359837620286      -0.521215532509309      -0.353633140277929     
  0.219368107017505      -0.833743456134362       -1.04618376392879     
 -0.535756070954743      -0.201956945808994       0.763829785334235     
 -0.320169637687809      -0.156476255407330        1.57795736955129     
 -5.086328348719690E-002  1.266070243421120E-002  0.259260042058700     
 -0.541121626823476       0.749640954670848      -9.351768335425387E-002
   1.20725330645862       0.980059139565326      -0.111590834313151     
 -0.233810668706504       0.301348607464748       0.521401506698169     
  -2.00145697087102       0.643802829511777       9.597669535394404E-002
  0.695233098275261       8.958571327048047E-002 -0.102074303674523     
 -0.341456335283076      -8.923610766238976E-002 -0.292610529730183     
  0.413452832994894      -0.978871819115906      -0.304314440612671     
 -0.290099672560895      -0.113408529688155      -0.372272586918563     
  -1.03327594157168      -0.704093428941893       0.356336757141902     
 -0.314772103494458       0.814535181856729       0.561591370650253     
  0.260678581469530       -1.80034050009660      -0.765498572988415     
  -1.69775014219962        1.29641229431107      -0.163309013217212     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38916586963935        19.9059924799618       -24.5739751429684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.60106964222214       -13.0203742305472        1.64313919776163     
**************************************************
     Configuration num.    525
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.748645290817613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85024627679063      -4.924779010874702E-002 -0.112802078910176     
 -2.134715114774342E-012   7.70332743772314       0.168924989786615     
 -4.959512991356017E-012  1.092332844059323E-011   8.02853642532875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48786953160897       0.762464369827694        3.49476016124113     
   2.17187058280110       0.730846307913818        7.60740894669831     
   6.26955726670298        4.52625729604050        3.70746086875413     
   2.06346130264816        4.79441388212546        7.84759485356565     
   2.50335812883414        4.73179427235930        3.52832435547244     
   6.26387101963779        4.50996856707548        7.64542815916170     
   2.40713149612358       0.846003370906092        3.55198123617687     
   6.50583630664338       0.782591805586182        7.29488092042150     
   4.36999366681817        6.50242015585199        1.58584974675416     
  0.376988389165744        6.57370363902030        5.59079657247612     
  0.362326787959985        6.52594450696720        1.66495878901270     
   4.30976073678471        6.53590419084461        5.61235758317991     
   4.65809776909237        2.54997974505265        1.51122836387443     
  0.588563919865453        2.81742859968492        5.65870950211157     
  0.534671246522049        2.68862674602934        1.70273137853046     
   4.39482142045516        2.64343405547881        5.49982056117071     
   4.24582392351372        6.63645260888054        3.66514061957182     
  0.263071401299291        6.60926356068574        7.71382950070478     
  0.385114410267185        6.47080852584871        3.57513207127526     
   4.07054291655475        6.35055740604100        7.75671628498044     
   6.27503305355187        6.26058575443026        1.33813192290695     
   2.30176296947864        6.29796584771348        5.87385345918214     
   2.24568083612010        6.65181538436903        1.72319831506467     
   6.21154042595046        6.91987365230417        5.58636735030843     
  0.789310616174587        3.02004996120249        3.73612305081454     
   4.82364239685213        2.61339609658212        7.45471225418976     
   4.39213116073102        2.60273678731080        3.41239817157217     
  0.401734235509501        2.75307953845400        7.67302799070436     
   2.65334917508378        2.11551132391227        1.44506693772173     
   6.32316699934126        2.25728503936068        5.27908886258855     
   6.45231261345558        2.93073165034520        1.63122554477885     
   2.56702416822206        2.91506829509959        5.89513106600818     
  0.151853585516740       0.776394772972951        1.64008180075855     
   4.00023181559159       0.710377055429651        5.59414358897951     
  0.541844516231697        4.66683581394845        1.62458008415515     
   4.82660527217230        4.65224347718937        5.57807531493885     
   4.23041532318146        4.55976902114510        1.56723791279937     
  0.117929132364014        4.62612333599372        5.63596810740756     
  0.678082724869798       0.917369234058914        5.63546214253697     
   5.21931829826029       0.627022744522246        1.46036605289636     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.078420637594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.364358332327208      -0.450980224586992      -0.135948808899564     
  0.937617424652989      -0.224217161341373      -0.499537620939656     
  0.501875365257851       0.144993639474464       -1.02940768755807     
   1.50035276044678      -0.653963423471568      -0.992624900880296     
  8.909365182951462E-003  5.539673503438430E-002  0.200185487034932     
  0.248371530319120       0.608955347573817      -0.264209519745709     
  0.208064227758661      -0.331660098767632      -1.077235005029104E-002
 -0.464157096733433      -0.147694170499255       0.552284760578519     
  0.901977330307174       0.638777944447464       0.428223122532422     
 -8.083606567285269E-002  0.191904737727017       0.988356495698430     
  -1.69618712706151        1.57117578560298       0.182323772637384     
 -0.430027152927612      -5.699712022502658E-002   1.32648621054051     
  -3.10627524880401      -0.842074042200277       -1.08761417594391     
 -0.176042778624432      -0.709969908243968       0.168779553657177     
  6.758996770993149E-002 -2.405237318995032E-002 -0.592633481985764     
   1.28811140838196       1.044046134114326E-002  0.753966994052207     
  0.127428083968116      -0.208603301011197      -0.630114247975593     
  0.565227054820868      -8.324089916252585E-002  -1.05710200951992     
 -0.121813906073574       0.158125844654641        1.86630141913486     
  0.291389195075905       0.676532370768297       -1.43013494652186     
 -0.112891411373754      -0.655581407511019       0.656189412744772     
  0.263470731208209      -0.284699859379362      -0.948596882753988     
   2.26229634933610       0.462858056405506      -8.305680315323995E-003
   1.03150745184256      -0.479692233634035      -0.304407605310524     
  2.822592438873935E-002 -0.945261302755905       -1.37195775950499     
 -0.591395454731536      -0.159504211164519       0.615004572120097     
 -0.370544560139930       5.135242557136045E-002   1.58565664921572     
 -0.137301970944530      -0.136857351172853       0.348811230329382     
 -0.600332697393418       0.853266864312443       0.263916662229470     
  0.850262465521683        1.12263278473339       5.306300647036688E-002
   1.76145158673947       0.844033323097806       0.573509718199802     
  -1.71037323905739       0.847760601997496       0.139520396063552     
  0.886970673709121      -0.158413225077302      -0.176823794899318     
 -0.393957042704625       0.805872991939765      -7.232721277700489E-002
  0.360311641464939       -1.33659309557803       0.233652673909946     
 -0.732595773056745       -1.04109213589754      -0.278095965388276     
 -0.803245019471692      -0.809261306336131       0.477937915323355     
 -0.279166197831161        1.28930432413664       0.585704605131471     
  8.621060587421914E-002  -1.64246349225894      -0.775929511492867     
  -2.00882162643130        1.05008814254310      -0.329195097765481     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.59161961314354        15.6665477386071       -22.4072784466619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.52660588387385       -10.2309222489523       0.715352791574975     
**************************************************
     Configuration num.    526
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.748645290817613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84516971690305      -4.199019511107644E-002 -0.105786371129956     
 -2.130197094819414E-012   7.71202334215613       0.153729558177559     
 -4.967041699518809E-012  1.092093872765770E-011   8.02705799873228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48023485875432       0.764476251555983        3.50247171663608     
   2.16803769188689       0.741915526531530        7.57807424822827     
   6.28141516994608        4.55078061631707        3.69490309717603     
   2.06101012682976        4.79232147424864        7.84792699631497     
   2.51622142129386        4.73099363858965        3.54938827172541     
   6.26792462352057        4.51479634554416        7.61382066500546     
   2.39795895143183       0.840307427539944        3.53249910125268     
   6.46840282830451       0.782509809900227        7.29315369270293     
   4.37049741416854        6.52798955150479        1.58271564077582     
  0.376395223674389        6.58848634408586        5.56767222582670     
  0.359242626855781        6.54051633352983        1.66721514506240     
   4.33097981380111        6.53477249904508        5.61051787276940     
   4.65784634591396        2.57196935294831        1.51222200284173     
  0.565207461839582        2.81813856140517        5.64752677674857     
  0.527728377170468        2.69687691966123        1.72260978875416     
   4.39912813431185        2.64674687153251        5.48513121943466     
   4.22199145045153        6.65822251203128        3.68951279982595     
  0.296520774104662        6.62470318517835        7.67831437482851     
  0.405803685331488        6.51340782830052        3.58439017758494     
   4.03678557038260        6.35669030888360        7.73013217219241     
   6.35377494301504        6.23543519381194        1.32846433910468     
   2.29910174709971        6.28170195082130        5.84197029628904     
   2.29520267249942        6.67112853779533        1.75313912415417     
   6.24045545674986        6.92903991940855        5.55550486338463     
  0.848712560499053        3.05717331458688        3.72447015628007     
   4.80584008699024        2.61763564243206        7.45951925996903     
   4.38395157819309        2.55605522425946        3.42518187519955     
  0.388404293711876        2.75877149141501        7.66501025443097     
   2.64428853210956        2.13332634400911        1.39076027840313     
   6.38225680501502        2.29280468984372        5.26609244810296     
   6.41169294820513        2.90364942158729        1.66059560184756     
   2.53250913347498        2.88485141558863        5.85269857565611     
  0.155667398580254       0.797965349905807        1.66144671111202     
   4.03937143775441       0.683629387357888        5.56268044987321     
  0.508061944024855        4.67152734909809        1.53648079857301     
   4.89987027532847        4.68826189460360        5.56370960210468     
   4.18112469240756        4.57136367886161        1.58226860017866     
  0.101494673200279        4.64121383206047        5.62542746799411     
  0.720591147265259       0.886319223192739        5.59435888134520     
   5.23334981856840       0.650848621040298        1.46236322810590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.088697849929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465317226377243      -0.407632186714160      -0.105158724395586     
  0.933745730920625      -0.370140257651157      -0.454362466253399     
  0.527549724341280       0.113144054815148       -1.12428529456601     
   1.61875552301983      -0.592824062887404       -1.15170535905491     
  0.150936843284556       0.302675136090107       0.151047782509961     
  0.337335275883969       0.539538603176351      -8.853702729470125E-002
  0.303748749466168      -0.321827014397149       2.695896924939049E-003
 -0.218404499417832      -0.174200075723622       0.491012907471960     
   1.13355864933071       0.354950596131941       0.217336178282696     
  0.163116186424765      -0.177745567745498        1.16102646060600     
 -0.259836189337450        1.63879017416372      -4.474699409504963E-002
 -0.699415947085735       8.034644790009701E-002   1.50397614182940     
  -4.26637310687359      -0.952738735620078       -1.10656572791722     
 -0.107858290838979      -0.871547171409320       4.637345397967385E-002
 -8.744376829461585E-002  6.114783905066508E-002  -1.01022534590691     
   1.10930536377251      -8.042200966958896E-002  0.945171381867624     
  0.318064310273969      -0.326379978119929       -1.09126428610298     
  0.476447241426985       5.816658861567844E-002 -0.688100469821041     
 -0.150379178230228      -1.064488592225873E-002   1.33230617388647     
  0.683630537261415       0.740788994362493       -1.05207832944116     
  -1.88721456725385      -0.343524198144884       0.714598178540391     
  0.480668612313106      -0.338138693325804      -0.929303997404611     
   1.43270906362657       0.419820144190064      -0.111046852283852     
  0.762159337104993      -0.312326793911375      -0.190777975707683     
 -0.326322828894781       -1.06514034039251       -1.27797298430702     
 -0.511641798281382      -8.000697743417445E-002  0.495006719317949     
 -0.341587284454572       0.171931354333963        1.20985795781068     
 -0.242039191863510      -0.277798335529444       0.232100118329960     
 -0.563710288975806       0.947321056065717       0.602020983505300     
  0.350882728345186        1.08900904417351       0.153810777664969     
   3.10867258118471        1.23097352148065       0.671339996680450     
 -0.931497089386307       0.886452331141506       0.112435522201027     
  0.940234496449817      -0.455558239600079      -0.200901138788167     
 -0.376134017473610        1.43779472795593       0.155899551533198     
  0.383649063448600       -1.22285399816408       0.698536181099271     
  -1.11792606536241       -1.57119645486643      -0.178801007457280     
 -0.448450939319691      -0.667562228029292       0.475387547389785     
 -0.111761494310559        1.08658858699754       0.579443026057645     
 -7.358475738113114E-002  -1.03571518975757      -0.736495781681352     
  -2.03037114546474       0.496921390314360      -0.408903603744845     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.74313257334554        9.34501938915252       -23.7641681997484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.65594702099903       -8.07984362082154        1.31065275525112     
**************************************************
     Configuration num.    527
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.748645290817613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83947503888818      -3.455291997491330E-002 -9.885945570547860E-002
 -2.124205968286521E-012   7.72121341366751       0.137389899497478     
 -4.966496005706214E-012  1.092396153507719E-011   8.02485411135318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47189094803302       0.766364548115198        3.50918337265322     
   2.16815664068095       0.750414831672463        7.54774563456456     
   6.29448395449005        4.57359891875638        3.67826487802431     
   2.06159637383292        4.78929710303989        7.84294335954858     
   2.52890044303403        4.73114908517394        3.56856198109409     
   6.27266781851577        4.52153975888207        7.58087772844265     
   2.38968105018459       0.833682174332269        3.51180933096100     
   6.42948955872494       0.780411007857887        7.29304560347715     
   4.37301145094317        6.55680901787246        1.58035811950273     
  0.377424221459899        6.60464129276662        5.54539733598912     
  0.356710706124348        6.55902795106301        1.66823560561362     
   4.35039386808479        6.53517101213192        5.60913148625342     
   4.65046860514266        2.59194599380616        1.50895142771556     
  0.540475528359739        2.81896004614935        5.63592003116421     
  0.519837727173267        2.70573640087118        1.73970181266385     
   4.40372242172451        2.65040654114109        5.47225991823356     
   4.19935513201921        6.67951841858937        3.70124568475062     
  0.331159853444559        6.64109835205965        7.63609299178193     
  0.422541589287282        6.54946608240962        3.61130530470691     
   4.01272265008289        6.36621580838090        7.68581208833801     
   6.40197138996078        6.20834111218355        1.32442513515069     
   2.30446068113382        6.25781353461531        5.79361026280460     
   2.36606228213442        6.69934664298595        1.77752519389184     
   6.27699728098195        6.93068785561654        5.51632356185286     
  0.904687337241875        3.08197881757968        3.69045752091205     
   4.77673197227819        2.61660466529084        7.47274005229711     
   4.36653764424524        2.51825436822150        3.45288506343253     
  0.370514361916027        2.76287439389978        7.65696236084763     
   2.62155417481091        2.16261843479654        1.34200369774564     
   6.44697945450600        2.34381157670899        5.25199839968104     
   6.41263762241552        2.89544460831818        1.69714519959366     
   2.48861277666414        2.86672239603612        5.80894134070287     
  0.172750124877637       0.810210383739904        1.67920899004132     
   4.07059694276300       0.675653616536103        5.53329770833740     
  0.483897320753223        4.66227714880323        1.45506587702545     
   4.95567045649603        4.70105397043628        5.54496696276583     
   4.13172543467387        4.57137223968686        1.60413243475943     
  8.015512611350072E-002   4.67253873774218        5.62154646199226     
  0.762369382011838       0.839861117359694        5.54292980198402     
   5.21461234623150       0.679771437119412        1.45762843433007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.227468011384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.611360931110683      -0.280286321342941      -0.183019195531592     
  0.930209476351528      -0.410385641793924      -0.395930886402474     
  0.515541348933535       8.267114750928015E-002  -1.21142696847369     
   1.75367731886867      -0.567837033343257       -1.28376900467082     
  0.336178732225790       0.512390004675132       0.133533275320227     
  0.362191811369026       0.403189269409289       0.106289551904210     
  0.420934789162998      -0.262985502633046       3.907100785716269E-002
 -4.832742010421080E-002 -0.153110584796178       0.440296352788573     
   1.06096920342701      -0.106215215195422      -0.100536770306908     
  0.647018947296879      -0.522058425025345        1.47712686758999     
   1.18091385446955        1.29411094136450      -8.355458640532748E-002
 -0.794501635426217       0.106431414348258        1.55564783676608     
  -4.34132949314957      -0.742848276904908      -0.822044076916708     
  0.296917070763366      -0.731210731073395      -0.157820547041094     
  5.013839514293261E-002  9.363396251781618E-002  -1.42184497101077     
  0.762849717233736       1.430594735143010E-002   1.15245247899115     
  0.534911161767094      -0.404555628498387       -1.39750599783957     
  0.310032979647324       0.191073924140446      -0.213763859305388     
 -0.164388878934242      -0.164042007194054       0.293101240812274     
  0.999071235353558       0.738219565867689      -0.491878109329367     
  -2.92806651935958      -2.353458662646025E-002  0.727405209077779     
  0.525328820287762      -0.308661625863587      -0.838740487568661     
  0.277420120890809       0.346697985199701      -0.236790654973317     
  0.249782867983725      -0.111631731819810      -3.163795503267681E-002
 -0.791709463103088       -1.20625419226858      -0.828061585766691     
 -0.336766468006807       4.680138437886454E-002  0.388443309955209     
 -0.209099925976659       0.273826395471393       0.488023893053159     
 -0.318218483297143      -0.446308474580119       8.173358723635685E-003
 -0.411863902763389        1.01318197646014       0.852239604354724     
 -0.400339841852524       0.776352845707546       0.154727468962206     
   2.74058394173732        1.18039245826364       0.708465990738993     
 -6.125026943817657E-002  0.818200562227499       0.115440869689458     
  0.844356269878122      -0.578622162801043      -0.163874524307154     
 -0.360402024104926        1.56552528619814       0.364750396999692     
  0.452906611764928      -0.759797731396157        1.05276321434432     
  -1.50168800659588       -1.60397748039151      -9.362021618259088E-002
 -9.244096081264251E-002 -0.309643895428383       0.345411198206420     
  8.740705326574635E-002  0.435832016278198       0.518843408940111     
 -0.221570361368213      -0.174515969004052      -0.586616656150175     
  -1.74732158536827      -2.297123929854313E-002 -0.377849205213281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9600279077706        4.88032435948356       -25.7490986015987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.05009586233092       -5.68611339273712        1.98487106042446     
**************************************************
     Configuration num.    528
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.756537219964765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82887390265842       0.249130188144634       8.158348378584993E-003
 -1.911125128863215E-012   8.01439708030382      -5.004505741117984E-002
 -4.476750038574969E-012  9.485989803529242E-012   7.73015418522294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35741871426979       0.718367243814902        4.74898909828895     
   2.21122740136624       0.915910744546686        1.01703239441530     
   6.18481898366833        4.89080053785852        4.64462722655946     
   2.23204100374411        4.75966603248082       0.686826209106838     
   1.88771446672024        4.86175707576625        4.73105391554705     
   6.17564755071751        4.87529295589916       0.618758268382004     
   2.23127995438149       0.656949900088769        4.83696872762640     
   6.26512936179211       0.891384495209822        1.01758124747492     
   4.22790831766558        6.59433989461873        2.81413192689695     
  0.210109818579675        6.74485873589315        6.72098198947500     
  0.332411597684636        6.55771220836032        2.80378204540244     
   4.14814858164608        6.70072198860893        6.53987916842311     
   4.11011228156877        2.82590255464075        2.82525821992497     
  0.313586068473641        2.67186786812051        6.65313964106401     
  0.226600714683656        2.60261985522103        2.61463454601942     
   4.14160631439504        2.84296753352169        6.63865502667396     
   4.52559242739433        6.98834520793192        4.69713251654212     
  0.719607584498442        7.04965254901936       0.895646368112906     
   7.73424408457360        6.75784705556989        4.77637406528008     
   4.09076928053381        6.42943185133719       0.762482258774660     
   6.15803729743824        6.74268654191878        2.63492091255939     
   2.15558493104555        6.80841539857524        6.37056832249421     
   2.24381269337835        6.72181924202803        2.97643424225170     
   6.13865160770793        6.80777036373352        6.82236410124926     
  0.485882283468363        2.71655124112856        4.63280898881602     
   4.34489551135766        2.87520202560216       0.779944379879223     
   4.07290665504667        2.35193965770055        4.73915108832003     
  8.749013828698910E-005   2.57869533452918       0.798670478767060     
   2.11952627635044        3.02423958683663        2.39685985930322     
   6.21200016131396        3.21327034429397        6.56473140150588     
   5.92448050095758        2.68346117358424        2.93732277974495     
   2.23993434835701        2.42649422729072        6.86641549057614     
  0.278256561701845       0.556907705655478        3.08677634733797     
   4.12730850148180       0.628422073440293        6.78069401132609     
  0.174564942831675        4.71511335576561        2.73338611004773     
   4.04804746239071        4.61992483563739        6.28689370679293     
   4.22322777293898        4.60049101316498        3.09130627175630     
  0.473256846027480        4.73076664675252        6.92448856981110     
  0.135815531513941       0.700551338199808        6.39531418807811     
   4.02434624357295       0.452202492622633        2.34747406943075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.735434860286     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.72080396369552       0.923468992074015      -0.295230446287032     
  0.457014143484722      -0.897312122656901      -0.776349037428611     
 -8.733919310934736E-002 -0.667132235384074       0.108019402049368     
  0.625804461883707       0.455736418187017       0.746777577599343     
  0.810264534260391      -0.798724985145314      -9.057454207687064E-002
 -0.231151549618215      -6.321531865734874E-002  0.909830689277585     
  0.111932889410380       0.382110417131699      -0.216328206212873     
  -1.23877700398971      -0.685933099661556      -0.359195361921915     
 -0.946475457194952        1.00255584525484       -1.65103014735344     
   1.35512729442781       0.239291637742518      -0.238962659411956     
 -0.644608517332093        3.08301073950817       -1.05780494670858     
  0.164653311949468       0.986676557658712        1.51520907171735     
  -1.31564858843987       -2.55177459980674      -0.585425434407905     
 -0.575141590784655      -0.124601953469199       -1.01683345725674     
 -0.250195000007932       0.991060238860910        4.32386156003957     
  0.808645099343215       -3.72359418819817      -0.598583646789505     
 -0.235807740618099      -0.279863615068420      -0.956485400451744     
  -1.02205827489007      -0.999491914997844      -0.104894108554048     
  0.598529152492549      -0.745073145558454      -0.273307579167893     
 -0.286401786573392       -1.14778651886296       0.564781151761770     
  0.351047607199971       0.275111303818002      -0.509571487917229     
  0.690572753512155      -0.494951625753089      -0.195876733992866     
  0.476844401041876      -0.850772887631313       0.607595038652226     
 -0.714008488443105      -0.183142793664862       0.360265603370529     
  3.915462282215163E-002  0.541926234958756       0.574969186423236     
  0.116062792536742       0.458232066674983        1.44122732763755     
 -0.431269057749563       0.342255505081004      -0.647573191720361     
 -9.326236371297998E-002 -0.380765684363351       -1.23000628626151     
  0.661288403853341      -0.754382445617772       0.399618055286000     
  -1.00968861960950      -0.177100791529217      -0.779766845775890     
   3.40298533896459      -0.831378556192848      -6.321274166766905E-002
  6.944950818318875E-002  0.731486572147772      -0.334563600009197     
  8.109904594885092E-002   1.11884204720521      -0.830758969068127     
  0.309649313775777       0.296945405939665       0.389474968729366     
 -0.182195908142411       -2.71259522721741      -0.576740687340150     
 -0.581344927463446        3.07431710422917      -0.390759809628307     
 -0.366912260558661        2.93016199578332       0.489704985528573     
 -0.489845796502345      -0.246258603159453      -0.583518582786611     
  0.243106552098096       3.840295554794872E-002  0.773982582975655     
   1.05133750155288        1.44754008193445        1.16534563902422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.06607333129596       -7.35194062950452        20.3065177502294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.8891024522621       -1.66818711564504        11.5518711138570     
**************************************************
     Configuration num.    529
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.756537219964765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82423040034706       0.251751503733233       7.232739722817893E-003
 -1.917952954856417E-012   8.02816358032896      -3.726746040630651E-002
 -4.472075106767414E-012  9.483604220297609E-012   7.72932836641151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37015819406481       0.707858333348050        4.75456816677408     
   2.21200811092998       0.935005044523954        1.03185434641679     
   6.15410834049408        4.89437469567675        4.64708569599386     
   2.21522794978134        4.78622899700611       0.695260331128323     
   1.87965911328871        4.88323462609894        4.74502777628815     
   6.18311646345727        4.89057201056778       0.640012417079641     
   2.24159999257740       0.666132421234847        4.85249600964878     
   6.25495516863506       0.876865870279119        1.02381281630632     
   4.19880781657155        6.62637522978654        2.82548626598713     
  0.195954675658962        6.77423379158608        6.74559335742314     
  0.337998932608785        6.56280317583736        2.81679939439726     
   4.13964014744739        6.72446072383170        6.53770456889380     
   4.10924532195313        2.81722836872276        2.84898450861665     
  0.327329582772516        2.67041242395681        6.64305437302428     
  0.207708210162630        2.62505848760862        2.62653673363963     
   4.13753443212393        2.85020378337512        6.65507014903279     
   4.51066026782641        6.99456103774784        4.69838489727163     
  0.717817756457655        7.02293770349587       0.918682326310035     
   7.76419950489049        6.76911420515352        4.78293030038328     
   4.08784065372367        6.43249875874430       0.792212379826798     
   6.15886930705781        6.71878008927781        2.66402720319230     
   2.17571123943001        6.78818600174768        6.36860356232504     
   2.23984435316122        6.80634734310419        2.98322860225160     
   6.13418745792770        6.84277919594831        6.87049739592328     
  0.480866819229972        2.73251048726174        4.64352546422462     
   4.34857402479637        2.92974703529132       0.750322097673398     
   4.07659548348712        2.35599683342263        4.75073418612926     
  7.825986476837710E-003   2.54885875448906       0.758958435404146     
   2.10868299307940        3.02300375370821        2.42304581643345     
   6.20081164660471        3.23169363345354        6.53001974109840     
   5.90750859593489        2.69053780601338        2.91880061235801     
   2.23065732120744        2.43642874775145        6.87679307977540     
  0.283618819323820       0.550746928538204        3.02398752076211     
   4.06398934573845       0.635123018330992        6.79207715048715     
  0.190428461669258        4.72213848506187        2.77769284110241     
   4.03240080088632        4.66568929384055        6.33762327087311     
   4.20722299719404        4.63717460025044        3.08007795598232     
  0.469519677156814        4.78042425888153        6.98528529947525     
  0.112080515851002       0.659269354117589        6.41355763617599     
   3.97499174235531       0.464205514027508        2.35963916671914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.688200142882     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.71314669627933       0.927090929752867      -0.576083485575951     
  3.701507110578240E-002  -1.02378913096245      -0.858514824910154     
 -3.657273356484533E-002 -0.508379911987811       7.171805535230545E-002
  0.996194692912719       0.330085407640880       0.968134687426571     
  0.914719966955308      -0.828186131037709      -6.497489439370416E-002
 -0.388235040994785      -0.164122012342958       0.821817727327317     
  6.180858686667019E-003  0.317119829825829      -0.287221356338198     
  -1.16728661853534      -0.618727687621495      -0.293907627706593     
 -0.605847790294177       0.848028808395316       -1.74897249493985     
   1.85472851749454      -0.465179845922478      -0.354151763803011     
 -0.737136710742414        3.01692285040460       -1.14211654740913     
  0.361389518959544       0.845747595335651        2.13341692979243     
  -1.86114258490630       -1.61256075739775      -0.640200584183148     
  -1.18121984760819       5.507961284330840E-002  -1.05276620126357     
 -0.168766327325179       0.850383496039070        3.24368161664569     
  0.660917470676150       -2.85174179074613       -1.48206729681532     
 -0.125943620109570      -0.151488316709721      -0.702095098230643     
 -0.869119628357340      -0.766176644211613      -0.325007127353848     
  0.292125177171573      -0.671650668023578       6.325291537752892E-002
 -0.289340590730346      -0.909239903821920       0.259219809808490     
  0.102849544508986       0.421201918774060      -0.553615612964460     
  0.123162229990329      -0.254107613213613      -0.139940973150911     
  0.362869788704182       -1.11185726419405       0.706603597321619     
 -0.802584260770012      -9.408623107769831E-002  0.164012028066869     
  3.413520338155058E-002  0.358033028264502       0.307638030652762     
  0.196923089463873       0.223687421113482        2.31325194765570     
 -0.435775135371486       0.356919537789737      -0.627653633939631     
 -0.109321199768185      -0.301876349273484       0.336219937257560     
  0.725227738134319      -0.671097458303607       0.334273696786687     
 -0.740074831162935      -0.162669272309194      -0.619742743750739     
   3.79994961521587      -0.855528472854697      -0.101297647253064     
  0.272989523949447       0.682208611908125      -0.414397178334161     
 -0.200220372586038        1.40126460944026      -0.398376978202422     
  0.407134068088594       0.317478907364329       0.349238129461331     
 -0.143279506130653       -2.78010582668988      -0.627787520470532     
 -0.476087780747243        2.08210656821137      -0.435262347005180     
 -0.396240073895402        1.93247777497323       0.462308080256098     
 -0.736299871924131      -0.868493590980549      -0.926240292744196     
  0.465614713438668        1.09381851986540       0.611919501133433     
   1.56979013918355        1.61325521206999        1.22750652588443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4484680351048       -12.7583822000231        22.4837754612475     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.1506041516507       -3.64359124613113        13.5346228389959     
**************************************************
     Configuration num.    530
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.756537219964765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80042034321462      -3.649288617778835E-003  4.294252187142192E-002
 -1.400629868241528E-012   7.91396124141067       0.123723639166617     
 -5.594322257601679E-012  9.710925802804663E-012   7.98035922398283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93890497710076       0.743848366840920        5.20766008335861     
   2.07663511043538        1.18789138973439        1.07108337231623     
   5.60413977041023        4.96507716942455        5.34561624967739     
   1.96773825885478        5.08841051251522        1.23419613624417     
   1.87068868144104        5.04946863555962        5.19122676728637     
   6.02396861360060        5.09601360051731        1.44416597579246     
   2.15384995257252        1.36846008025442        5.17818726296199     
   5.95100002060590       0.889469666237715        1.06652082569158     
   4.05275577268075        7.07394004138576        3.23544606124144     
  0.117125760514001        7.03409375036963        7.19548182766002     
  0.135455427325209        7.09895516779437        3.21064026962239     
   3.92766277010274        7.00922884610714        7.24976491920147     
   4.01902445723484        3.09403321706867        3.18995854464021     
  6.809025501637499E-002   3.02653437121642        7.18472852435147     
  3.994562419691072E-002   3.09087315886680        3.23392559304060     
   4.11697226874796        3.04897374724438        7.39418274149279     
   4.09707283832311        7.01790357709713        5.34652330042919     
  0.645073783926502        7.09821818686212        1.33151565370011     
   7.54475252701336        6.92945663150206        5.20816634516703     
   3.83566415928392        6.91465573169567        1.25509935012820     
   5.94394168525654        7.15231901005434        2.88949775222318     
   2.08696165438653        6.51670965200731        7.12228986949069     
   2.18331045787816        7.11953350859848        3.37296518276094     
   5.89570457357124        7.33469164618834        7.52057934565818     
  0.536910635691896        3.02701205709440        5.11253606631874     
   4.54046785232239        3.12843822362860        1.29971495468386     
   3.71763921149152        3.15992260603831        5.24263804086306     
   7.21392190061683        2.77912320574492        1.12389746902152     
   1.96098635269241        3.01713470023772        2.60961657418171     
   5.93166638517722        2.96651898459283        6.54548467456494     
   5.84968198250646        3.19318096331252        3.44267595780424     
   2.01627019427009        3.11976037242839        7.66572161994857     
   7.78475520001916        1.13694121227082        3.25316433951493     
   3.85320755781107        1.00951676109453        7.29829486685787     
  9.323579040556935E-002   5.03093281302214        3.24850518856462     
   4.33915343119001        4.99445422042655        7.32093564678548     
   3.83786739370457        5.08327793322291        3.27721642035310     
   7.67494979886385        4.98661591337086        7.28057817099486     
  0.263803944434684        1.08651227513800        7.04132636624869     
   3.93460649194736        1.13199724472508        3.26577209387791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.329775409737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.106730510813361        1.53351652554451      -0.150311154609080     
 -0.187472129257295      -0.920164600826234       0.694195259400636     
   1.07419531353103       0.276082787542580      -0.790043268767219     
  0.704393333952824       7.706659934921137E-002  8.332787848594536E-002
  0.449771888435130       0.366088234616489      -0.218370219963332     
 -0.304591578008457      -0.114420706691515      -0.813595875618814     
  0.214011225026218       -1.37992296537519      -0.114795988277910     
 -0.510467281704858        1.01782784199162        1.04003980872364     
  -1.48762709317068      -0.322629822220346       0.141121488972228     
  0.115065505378496      -0.930639669890603       0.463198176055407     
  0.611881119178278       5.201839592562470E-002  0.750031284271949     
  0.896816321962741       -1.07984494871999        1.78677833069006     
  -1.14988361643785      -5.304093409673194E-002 -4.189196211193720E-002
  -1.16220745658143       0.175352611581976      -0.330198053860091     
 -0.428936407095913       -1.26763645512446       -1.57814145212282     
  -1.09192404693798      -4.876785977261354E-002  -1.94720684237778     
  0.295370274478250       8.229000640165191E-002  -1.48982604949928     
  -1.32695441491725       7.505883975429181E-002  -1.68098195225684     
  0.240616756484385      -0.443278714485673       0.884025375758664     
  6.163678000102060E-002  5.960811105339145E-002  0.354000703993993     
   1.38069447579399      -0.733368130045657       0.747024787414926     
  -1.06869903569067       0.535511723658707      -0.350352852384517     
  -2.41588575053856      -1.608657734327169E-002  0.879315271163049     
  0.889045464131192       -1.16622026326654       -1.44019292518333     
 -0.343958521810467       0.672083860725468       0.737969398171137     
 -0.847726977829128      -0.409687358210597      -0.635124266767984     
 -0.560552744337085       0.260447611500987      -1.692169254239933E-002
   1.83154308357481        1.76169139180249       0.136486688646655     
  0.155979587924000       0.246136673182182        1.32990613233713     
  0.752187147516377       -1.03770835502375        1.33868540788268     
   1.84904848611793       0.123387164221834        1.05935339458372     
  0.658115290177241       0.530027939472894      -0.506216082487112     
  0.209187891165450      -0.480263002478094       3.089363361950986E-002
 -0.357986984888776        1.36138338647358      -0.351334281115094     
  0.144253848927056       0.944814943010214      -0.588453258045972     
 -0.385295513547821       0.314975601660973       0.475731752206967     
  0.443353821260949      -0.278124141193578       5.353160242083654E-002
  0.155587986722059       0.359347299708262       0.210033775347189     
  0.144691635555897      -0.394231319722303      -2.783823629006753E-002
  0.451678821972094       0.254617169517732      -0.126316266688276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.7821875622968       -23.9338416367267       -40.5274184485239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.67785238418477       -7.87441980822173       -8.77630593760708     
**************************************************
     Configuration num.    531
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.756537219964765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79869731208525       1.772132802464137E-002  4.434853409788882E-002
 -1.411922746349279E-012   7.91464890986965       0.139188056795402     
 -5.592030668909596E-012  9.695153895694845E-012   7.97462756762810     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93743736064225       0.780896377735886        5.23668626335183     
   2.08435662124765        1.21380303302697        1.07366069432819     
   5.59045940471197        4.99791086267399        5.35068840847758     
   1.99466939655116        5.08074215442753        1.25101322435018     
   1.87923732844179        5.05044214163640        5.19864244181242     
   6.04206201147030        5.12006573868825        1.44342783557828     
   2.15734845941513        1.35551312775520        5.17463062451561     
   5.93587685479634       0.898105967566822        1.06023480442582     
   4.04853700859621        7.07261080406441        3.23364135821101     
  9.345326261608841E-002   7.03287876843908        7.19712376854926     
  0.121728760158104        7.11663373413845        3.23696818404646     
   3.93724514740039        7.01756410282373        7.25499851088549     
   4.01057709890244        3.11412520515031        3.21772269080092     
  5.969943103087424E-002   3.03905082865270        7.19001793987588     
  2.953964491363286E-002   3.09179694729571        3.23596498484971     
   4.13036939499506        3.06070247345547        7.40684247094605     
   4.14214863783581        7.01194492322878        5.36802042369010     
  0.647991033513567        7.07980775005065        1.34521154838179     
   7.54860175785471        6.93215912367742        5.18239131913802     
   3.88021401691628        6.94355720211021        1.22853989325540     
   5.98654067555098        7.17197973607620        2.83198270010746     
   2.11113243598308        6.54182914918330        7.16881135123623     
   2.18882376794241        7.11905880208807        3.39528177575133     
   5.95692599425026        7.33011748437283        7.54863150251164     
  0.508946816305883        3.02913397371957        5.11561311164735     
   4.50403462238799        3.17949427887104        1.29495584774244     
   3.69918902896483        3.16957177627771        5.25053745582678     
   7.18498198015047        2.82852247003652        1.07491778143056     
   1.96403546067745        3.02428365377083        2.66955244585617     
   5.95784404188074        2.96994817169232        6.55650086771641     
   5.86923670459408        3.21679769346253        3.43155743296483     
   1.99909631208493        3.13935163741405        7.66767724576526     
   7.76041017856526        1.23128195694467        3.20419780067661     
   3.87670390896322       0.991212684066804        7.35171174013985     
  0.100292908027386        5.07638031629446        3.29702745296807     
   4.32183404262788        5.03721341498301        7.34513542432730     
   3.80041827026260        5.12330278373690        3.24918798236116     
   7.70282531492200        5.06000353049187        7.28282589531437     
  0.246364243140666        1.11531068580226        7.05262457798715     
   3.91863294831131        1.14346895011975        3.23965546195125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.108046121040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.505717779477503E-002   1.42089229377545      -0.327422395482619     
 -0.304767924379954       -1.05405024846990       0.816770279361150     
   1.20343619958690      -2.179669247789114E-002 -0.722612623773636     
  0.634012160307087       0.221990668159078       0.114433143786775     
  0.300837052341501       0.378727215341813      -0.127424668074525     
 -0.323924686968949      -9.330813908200453E-002 -0.770726099093420     
  5.554751615058704E-002  -1.14406090497749      -0.116264590854177     
 -0.448898662457398        1.41811552426262        1.04682296521041     
 -0.608272864570756       0.169480847591470      -5.718580545920710E-002
   1.08762403121982      -0.650707345152505       0.451866871191767     
   1.02969443721440       0.200319971502360      -0.156268331114696     
   1.00978715758793       -1.31002991299316        2.01045084641099     
 -0.729785774024765      -6.009222031273095E-002 -0.424678646653641     
  -1.00202461279767       0.474864523868609      -0.690730328301822     
 -0.177965509355549      -0.151751546204877       -1.23312712709210     
  -1.26359917511288       0.121880407568038       -2.26433478527791     
  0.178130865216799       0.246018573005073       -1.89187912894039     
  -1.31334781291384       0.216690083168649       -1.50660030995448     
  2.434583366633350E-002 -9.682295763480483E-002   1.57028660687296     
 -6.979481365794048E-002 -2.363582982666851E-003   1.14723000859370     
  0.499766778182158      -0.814873502241414        1.18751047522463     
  -1.31976305316427       0.552126451996162      -0.712883372374114     
  -2.54818277065252       0.160090241106750        1.04065142884865     
  5.665028878601781E-002  -1.18330278341863       -1.55810598781063     
 -9.835536792183643E-002  0.536205041567189       0.680688188394602     
 -0.722175201307064      -0.431012379593768      -5.074341178550560E-002
 -0.337674919165332       0.213503990162435       9.651038193788611E-003
   1.68303898590575        1.63185400248189       0.623667509365541     
  0.117706111566513       0.218010518406508        1.07838638489002     
  0.210823216898079      -0.710881852216216        1.19861552812226     
   1.07223212229212       0.219669849732269       0.974987941058747     
  0.822591040801715       0.432281347986438      -0.492157517212302     
  0.229449384273567       -1.73382240427741       8.529250893012318E-002
 -0.324631316796553        1.92097945606224      -0.659020810713538     
  0.104891084756775       0.419615488907754      -0.719079197623696     
 -0.106656570662692      -0.178601196754772       0.230760152909611     
  0.629922929607253      -0.797027143271683       0.236205940392897     
 -6.422514853127442E-003 -0.255605657895276       0.140221225027409     
  0.251832474180560      -0.717219874585989      -0.138589713653507     
  0.520971604376315       0.227464817951401      -2.979143170034322E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9089969648856       -18.1220481148869       -32.1023943616500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.908766713178316E-002  -8.73142234972041       -10.3005769763097     
**************************************************
     Configuration num.    532
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.756537219964765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79715762034365       4.031233768223316E-002  4.523040803936706E-002
 -1.428427382101260E-012   7.91731075822031       0.154380407782927     
 -5.564872913938282E-012  9.699247639549502E-012   7.96941567327205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93769148960872       0.822188144477332        5.26160192113832     
   2.08959334312552        1.23632188102583        1.07848897571152     
   5.57928887732280        5.03345076989969        5.35424493302755     
   2.02406022629839        5.07546209407693        1.26809007011475     
   1.88960214669497        5.05338467526882        5.20774374917043     
   6.05827337289029        5.14494242009230        1.44003522437784     
   2.16230714274892        1.33963812626017        5.17113256355705     
   5.92101731001487       0.914918863909405        1.05618434215762     
   4.04365646574592        7.07458505626078        3.23070508488293     
  7.393942723107512E-002   7.03326374026209        7.19846800541853     
  0.108940486722853        7.13711220576864        3.26264228005319     
   3.95084151862027        7.02483377038421        7.26292207239693     
   4.00018662311893        3.13478389875872        3.24442892422339     
  4.758033549242818E-002   3.05137942441662        7.19329343458661     
  1.706686367238237E-002   3.09455388565980        3.23468186533525     
   4.14154297991670        3.07409766182306        7.41449114444906     
   4.18708700336991        7.01254026314781        5.35660587470939     
  0.630170714193008        7.06618389064770        1.33692579415124     
   7.55597830086049        6.93592230801333        5.18149274623550     
   3.92014442533257        6.97837742530735        1.21689167668024     
   6.03465286461101        7.17793266516780        2.79327878995599     
   2.11387855975063        6.57885224252150        7.20884015856712     
   2.15749914792168        7.12294435057935        3.43227366608125     
   6.01881061811682        7.30952403737234        7.55282406395413     
  0.482593188629610        3.04154221152875        5.12926227937790     
   4.45993450843258        3.22651760678526        1.29247543925567     
   3.67629381518758        3.18352061921828        5.26016739569253     
   7.17696003404813        2.90003995715413        1.03225984659960     
   1.96966913069551        3.03650843905860        2.74036162762947     
   5.98332693895194        2.96542612267418        6.58087581650632     
   5.90650815270420        3.24544399865144        3.43434986914340     
   1.99048757367674        3.16913363212308        7.66407375904640     
   7.73931757691741        1.30640085366759        3.15793506462764     
   3.89673441736311        1.00274735083301        7.40082087532029     
  0.104231070662962        5.13407666131519        3.33482458432285     
   4.29770369237284        5.07775377923559        7.37103404277199     
   3.76717599585352        5.15400957509662        3.22521303571088     
   7.72877546978327        5.12526772012588        7.28582198176251     
  0.230508929267553        1.13163659900037        7.06173071055021     
   3.91215738663033        1.16000370698540        3.21113993180864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.994808708561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.164876638768425E-002   1.27850936717362      -0.507018077699354     
 -0.384773221491060       -1.06539252628592       0.889116752094443     
   1.33407794223655      -0.361343490055578      -0.645902582052105     
  0.487365801205300       0.352446136227461       0.132354427961976     
  0.159626071857059       0.357162459174557      -9.082373159313785E-002
 -0.355381585692365      -0.111703715793440      -0.691595178759432     
 -7.725395221757700E-002 -0.888756730773545      -0.128130276246746     
 -0.308429285023854        1.59423796586597       0.881007865575978     
 -0.406452289759550       0.632743412442954      -5.143077696458751E-002
   2.37711877848013      -0.452418442958152       0.405590916251116     
   1.48443308995707       0.145688086642021      -0.979064097408564     
  0.727493281712476       -1.12327172973649        1.70646897550291     
 -0.184200784405874      -2.590958130991829E-002 -0.596877377495534     
 -0.420243519922967       0.656668552050996       -1.21224090436477     
  0.358982234316242       0.918195222937033      -0.722572576945615     
  -1.51834779718110       0.266188312282985       -2.54688849567224     
 -1.053081735140953E-002  0.430855080549556       -1.62661029446458     
  -1.17671113569032       0.334001010415887       -1.10071715464379     
 -0.210250887015059       0.228334448185332        1.99347844805100     
 -0.126670919809049      -3.741979494915153E-002   1.59270470693601     
 -0.513226116682275      -0.736171310956462        1.45325113251298     
  -1.07160293618878       0.644209072423007      -0.981760186598586     
  -1.84862819050069       0.339579300859826       0.981100729765212     
  -1.23155806028850      -0.826258381688294       -1.18385556936862     
  9.329907100387856E-002  0.363503200154126       0.466410637106658     
 -0.401780525988692      -0.422138458678803       0.462682114042319     
 -8.488869990662894E-002  0.145598194925394       8.386006549013199E-002
   1.28821199936540        1.22706545300307        1.34331126433807     
  0.188200326819700       0.166949814858034       0.724090284848083     
 -0.424784454078934      -0.350295475696264       0.934694171409164     
 -0.273619589508815       0.286947478128099       0.824326904519677     
  0.852518804211877       0.269096289211401      -0.446667920240108     
  0.262798675190443       -2.66813809937174       0.101692981538276     
 -0.216323456141850        1.95589225072613      -0.921040854375169     
  8.148703758534909E-002 -0.189519093396574      -0.810599977267507     
  0.166207598304718      -0.648934524492000      -6.865286068555687E-003
  0.688644791691972       -1.15634031493511       0.349615433800651     
 -0.191795469630686      -0.841578883602969       8.277982980649842E-002
  0.337420772755679      -0.809663977303387      -0.182577326277691     
  0.534942142518165       0.111720875829174       3.795938164304041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2699319272202       -12.6419938152343       -27.1022241879315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60517472475263       -9.85667676024008       -11.6474526178100     
**************************************************
     Configuration num.    533
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.815981436359519E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79577263281645       6.170071752827476E-002  4.738213751863055E-002
 -1.349949178068820E-012   7.92130410452242       0.168855970581846     
 -5.565743510897456E-012  9.692283267043734E-012   7.96364384098774     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93754161211289       0.867199077864178        5.28538620118528     
   2.09258303532528        1.25524729053454        1.08530692368873     
   5.57179610399581        5.06726827922183        5.35520874669780     
   2.05321025487048        5.07100958143034        1.28564260304554     
   1.90090399364488        5.05852358289378        5.21527379364046     
   6.07182779232546        5.16841454519281        1.43414225285644     
   2.16716214952462        1.32106183473162        5.16809479152078     
   5.90504131183530       0.935124067438580        1.05578410202531     
   4.03855487350719        7.08001916374087        3.22819248611270     
  6.136013145741991E-002   7.03469485909695        7.19918732699837     
  9.889062470092906E-002   7.15850933366251        3.28321951426581     
   3.96710445022219        7.03011507055016        7.27250210957015     
   3.99072821838172        3.15828540067523        3.26924087150911     
  3.390780318031426E-002   3.06585867964686        7.19345166921307     
  4.235915300530862E-003   3.10280010653339        3.23126629627856     
   4.15079572582154        3.08939164271387        7.41437042184166     
   4.23048501133688        7.02587435310927        5.32094169079574     
  0.594152862202752        7.06063962001615        1.31106767459468     
   7.56543758099630        6.94145118794974        5.21022684078926     
   3.95952250235074        7.01163752007838        1.22802415441455     
   6.07317690678862        7.17720304233854        2.77674835784684     
   2.10294618262948        6.62693867857302        7.22674031330868     
   2.10250965668765        7.13133030288982        3.48505248881980     
   6.06575843936754        7.27915683746470        7.53906638436352     
  0.458602048234087        3.06080867163165        5.14724404964890     
   4.40768108000335        3.26765583888797        1.30144764441508     
   3.65412309176164        3.20224958066810        5.27325196713898     
   7.18469481497423        2.98706366734173        1.01065764796692     
   1.97739180228442        3.05835423090509        2.82187712146703     
   5.99976602921678        2.95715833128731        6.61552923971440     
   5.94296899463738        3.27977165266252        3.44679201054647     
   1.99641980235601        3.20556682081057        7.65112586463173     
   7.72038738106900        1.33808575369890        3.11309403056574     
   3.91585396942087        1.04395933474460        7.43811582620790     
  0.105306714774958        5.18829861395851        3.36188745885439     
   4.27679262487787        5.10706860289620        7.39737525296701     
   3.74447237057642        5.16571005448616        3.20595738130611     
   7.75035778058043        5.17649184385661        7.29197799724102     
  0.221585508084597        1.13329958349710        7.06572407405501     
   3.91559525833467        1.18129456509519        3.18152694615135     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.045795301809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.296069045656752E-002   1.06581268317289      -0.683891592597231     
 -0.458099326288957      -0.994130560542417       0.876024345821637     
   1.46249361465607      -0.567474334514483      -0.533072901471849     
  0.260171025845691       0.511674032610954       4.646525292452122E-002
 -1.594176945032098E-002  0.366423343709486      -6.062115893298872E-002
 -0.378784547675508      -5.950930398393548E-002 -0.597465955063649     
 -0.197126806093892      -0.693533240410014      -0.114151930455875     
 -6.231892201115173E-002   1.54690288484541       0.701061083842339     
 -0.611925332289378       0.897446015089778       0.182988490464881     
   3.68534269719621      -0.339177085284716       0.369893285905119     
   1.67563777131360      -6.360901333999153E-002  -1.22646761608402     
  0.363899255931009      -0.524368899543938        1.20345046977078     
  0.277710843274169      -5.052745226530561E-002 -0.713103503737407     
  0.499371045222509       0.675248310755530       -1.74022294200452     
   1.08359322649280        1.16467768196914      -0.153510313035822     
  -1.70392614950356       0.425925563317009       -2.49142387986541     
 -0.229763948873703       0.554044128540050      -0.956019957953484     
 -0.903290734605242       0.382379303331444      -0.534952272493064     
 -0.320513636450510       0.523905499066135        1.76342075646016     
 -0.217467935342274      -1.813742087370760E-002   1.45124126653297     
  -1.42639811612414      -0.579804433906835        1.42087841295288     
 -0.576180546621139       0.711774706078015       -1.07286132084323     
 -0.752749438896931       0.447504923927136       0.770072401637516     
  -2.67582774867702      -0.323029916198969      -0.607053737836131     
  9.211057072315318E-002  0.199635407652498       0.157202409637737     
 -0.192013539854403      -0.413387957316565       0.583058823893615     
  0.165502144123212       4.378374716474256E-002  0.187890908378906     
  0.846966430787369       0.683748506545487        2.01380782960713     
  0.131573887893024       4.157169675630831E-002  0.335944486643268     
 -0.987287482359589      -7.257103084575299E-002  0.635422625082039     
  -1.48408716323108       0.293975394784290       0.668748388028392     
  0.687711921865446       6.572890828276041E-002 -0.339637414402913     
  0.306689731368246       -2.56896697549861       0.118629314017906     
 -0.113526111104439        1.41278036977551       -1.08639305144321     
  8.390874003984665E-002 -0.745364789147136      -0.815167306935535     
  0.338739423181574      -0.906240853398452      -0.208572231006621     
  0.726818786944494      -0.989492264119379       0.487996212517605     
 -0.332705482472929       -1.27255397555946       5.220811266067394E-002
  0.367490608532247      -0.667875383343374      -0.170683702204063     
  0.523796575509893      -0.163844665458615       8.225990832612157E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2770636391019       -13.6380241893873       -27.4333375365653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.17153458055396       -10.7137664060928       -11.6276952859405     
**************************************************
     Configuration num.    534
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.815981436359519E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79408155923006       7.996751017742122E-002  4.667848583658081E-002
 -1.358633890880899E-012   7.92635159045323       0.182203813372340     
 -5.564668337632970E-012  9.671994671645599E-012   7.95765018173572     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93635912630529       0.913383223021903        5.30389229182399     
   2.09237427538716        1.27054354718820        1.09284372938720     
   5.56902931460095        5.09979693651653        5.35202309084715     
   2.07994304758717        5.06746644227657        1.30166494974070     
   1.91280950918932        5.06434426487574        5.21996525884126     
   6.08282200928366        5.19033954748614        1.42456488083397     
   2.16968744754132        1.30211013972299        5.16435095117622     
   5.88768861386599       0.956123987198303        1.05609634117714     
   4.03277024282739        7.08815099687237        3.22349164096617     
  5.683678751960305E-002   7.03692338578499        7.19932332297045     
  9.202413668420124E-002   7.17951306987166        3.29859626737059     
   3.98386449575497        7.03394510062380        7.27995165741922     
   3.98153898853474        3.18003432445412        3.29110723938830     
  2.011738846143983E-002   3.08214221546359        7.18836892428790     
   7.78746930391451        3.19639592562722        3.27421752907720     
   4.15553840492399        3.10456263166745        7.40510896322094     
   4.26805636281383        7.05209432901485        5.27309322445108     
  0.542826673809277        7.06285806654426        1.27407692979573     
   7.57298323784440        6.95150853442336        5.25637812975424     
   3.99470205526421        7.03950932373607        1.25606574328608     
   6.08820204989144        7.16586364550786        2.78017028491913     
   2.08284839464979        6.68854087503059        7.22146607443050     
   2.03923701075091        7.14202663859262        3.54924558464754     
   6.07500070708791        7.24130882841767        7.51530580993615     
  0.437168657761259        3.08503663099372        5.15940120484555     
   4.34868243973599        3.29702284083942        1.32142142633712     
   3.63666064586763        3.22176963373371        5.28715071128882     
   7.20189268551943        3.08421910963234        1.02117874136250     
   1.98793043082643        3.08205223707918        2.90685468103558     
   6.00374796782018        2.94766169666171        6.65893051093026     
   5.95011862494044        3.31704376859665        3.46939891405347     
   2.01090121709785        3.23844444609295        7.63406662730726     
   7.70460204420925        1.32683289673564        3.06769214288527     
   3.93780400399772        1.10672986630386        7.45788659682259     
  0.108933432219792        5.22758973902398        3.37377698894515     
   4.25690801753474        5.12299478901923        7.42107127585325     
   3.73674862737419        5.15886439443790        3.19544590585806     
   7.76288407634441        5.20269171598121        7.29836328747583     
  0.217399214686974        1.12562487110367        7.06564964978547     
   3.92852857128649        1.19942385583541        3.15359939256477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.323687360134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.021271937484311E-002  0.835597792600832      -0.816046431107880     
 -0.490127341533193      -0.869831161521108       0.784854360314643     
   1.54737085388033      -0.654122863133352      -0.401761375510956     
  2.681293640587551E-002  0.613182907342583      -0.108200700814766     
 -0.177937007485916       0.362488710236278      -5.408576588348923E-003
 -0.466135727432865       3.527452174664110E-002 -0.524991097119078     
 -0.277350935879592      -0.517367536034338      -7.228206438086272E-002
  0.228670837346673        1.37144771842216       0.614204309224942     
 -0.768964480383726       0.912517338795018       0.550271040484431     
   4.16816108713883      -0.253047206579411       0.526882455104289     
   1.40573024455671      -0.416517624074924       -1.05369328645605     
  9.917583877861486E-002  0.137540330295320       0.920579223181988     
  0.521169346479041      -0.230304232040646      -0.834491026308462     
   1.29313129143043       0.582330970277436       -1.71042215096106     
   1.41209949434913       0.644979139716574       1.742705492595830E-002
  -1.84691745714046       0.729726171195767       -2.05553369367684     
 -0.423366611163224       0.571582921999726      -0.163282195340077     
 -0.545571160859044       0.359808387407131       0.130924549273356     
 -0.330938399510343       0.719073459615343       0.933422903420407     
 -0.414914873007306       3.011041968725511E-002  0.729180928317585     
  -1.94210125404395      -0.338932906671199        1.24249047654043     
 -2.261820745005865E-002  0.674170540650325       -1.06223763657157     
  0.337545680709949       0.499102574809028       0.461766839377470     
  -3.33885720245472       0.100906421245003      -0.227411567414459     
  4.876058837032827E-002  3.048142120850300E-003  6.735206169504319E-002
 -3.639582273604676E-002 -0.409818443979576       0.328110639107996     
  0.382751285727405      -6.767462422282990E-002  0.292560949552360     
  0.655151061211204       8.647303452049997E-002   2.15506715310360     
 -5.551580119721783E-002 -0.109462852691739       6.870912526574470E-002
  -1.34337969925825       0.114765910007273       0.344919328830420     
  -1.86308985544001       0.197664978637888       0.527113271808887     
  0.435044193339899      -0.105508886290225      -0.235927849806138     
  0.330609674254309       -1.35319700410659       0.224884750545058     
 -0.140681859435438       0.482477025879713       -1.15222091918361     
  9.907530680982728E-002  -1.23541868107413      -0.735217395208764     
  0.361132126423581      -0.924579038644416      -0.375492811600798     
  0.665611829779171      -0.362172235507320       0.634153459860142     
 -0.364986394597780       -1.39241597300114      -5.335858009938469E-003
  0.303332699362176      -0.382766728814604      -0.143897401943917     
  0.436839821258080      -0.437310676900056       0.132379606989781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.89143539543124       -19.5477411124005       -32.5134133676779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1651047871348       -11.8090561766381       -9.31514502550793     
**************************************************
     Configuration num.    535
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.815981436359519E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02461396081448       6.460745087908280E-002  8.700538235521112E-002
 -1.715770674589600E-012   7.71604401095741       5.285970008159450E-002
 -4.904349455076866E-012  9.574119133739243E-012   7.78823870608146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35440799395251        1.19984556536797        5.29292837751488     
   1.93168156975926        1.40576243395731        1.20108318459836     
   6.23406173505598        5.35078641534622        5.19186826744599     
   2.16081614345605        5.11372436785865        1.09787158282420     
   2.19554557244317        4.91972157446912        5.04116778942532     
   6.04037641859440        5.24063480932480        1.19083041804645     
   2.18600424928943        1.25762532772989        4.95010381018587     
   6.00725295510793        1.37539342544035        1.39836181246398     
   4.07916090987496        7.08414213807198        3.17720302583518     
  0.192450212503921        7.07440062872591        7.10500812485174     
  0.141382080136672        6.99149348830872        3.03928637626197     
   4.02683312932558        7.16911467869663        7.11317785418812     
   4.25087773490362        3.19720660751172        3.22738633215685     
  0.146018158265772        3.17191519723233        7.02622377694583     
  0.101929305074565        3.21946808644999        3.05850814048880     
   4.18363721511012        3.27918580581347        7.01298865215346     
   4.06223964828295        6.78515156388919        5.00512111837452     
   8.00627017140247        6.94974463053735        1.27380424075012     
  0.296559087994137        7.32513175731408        5.01659713575558     
   4.35597083089335        7.20291044304645        1.30297199450999     
   6.17151739293817        7.09035559264009        3.19704640178338     
   2.18518767523368        7.46983441059889        7.01561613365171     
   2.15995829061131        7.42049323875341        2.83200831164211     
   6.16755227923532        6.97818623832150        6.91833479891412     
  0.230096592146828        2.91636621051720        5.14761167320424     
   4.05402010096046        2.82972263289246        1.25654870396741     
   4.35516391012486        3.76704925984258        5.06137398735332     
  0.120584412642557        3.74141678953211        1.13002896849196     
   2.09502787536589        2.97852295083630        3.34890501384205     
   6.09808024425097        3.34865578118583        7.04186134581576     
   6.17780036029990        3.41446145995138        2.91002123528812     
   2.17307903809589        3.26478307554204        7.12469872731623     
  7.047380628248044E-002   1.09368571805368        2.51569058432378     
   4.17291755844048        1.35498168594525        6.63360493029213     
  0.174831091835419        5.12343044813276        3.31276370689625     
   3.94522978656653        5.20856032340536        7.43303910205900     
   4.01915818580134        5.09936716565339        2.67687151738188     
  9.827687725817162E-002   5.15422457766793        6.54086387491291     
   7.89817611759991        1.42876639319955        7.57012991041819     
   4.31054227265877        1.32782604229738        3.77559927045668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.597656953807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.538742622006187       0.396835410832806      -0.290275371472660     
   1.21578435900348       0.542766830677907      -0.980118266949738     
 -0.179723933572670      -0.506855055039070      -0.704732831823014     
 -0.441113731981224       0.144343024746361       0.764181189789998     
 -0.568078025430089       0.539216820786112       9.147701762814663E-002
  3.086334207561689E-002  7.241369484635730E-002 -0.202908073715350     
 -0.174202552469939      -0.408354974709915       0.569944633426398     
  0.166713396343456      -0.476100431268481      -0.564118203457622     
  0.620673326457880       0.476986986364929      -0.499594330983563     
 -0.239295428870439       0.311770935331629       -1.17700901567478     
  0.309679732070312       0.270821641391529       0.941161744175544     
   2.38972357165361      -0.223167968906605      -0.329007660793612     
 -0.646400242649307       0.521132097294599       -1.28955802239800     
 -0.777874276593562        2.08395778798132       0.380521065866960     
  0.329655226101595      -0.524057878067950       0.855744548966804     
 -0.638211701240024      -0.784197644578789       0.265772110743870     
 -0.479024346942997      -0.518684958413988        2.37442574712207     
  0.279112194294614       -1.36501096473404       -1.15991746708563     
 -7.207784407472459E-002 -5.767322725768582E-003  8.709694763088865E-002
 -0.539599730941397       0.967548275611145       -1.97801802137393     
 -0.316101827955998      -0.252347046845275       0.676724891642299     
  -2.26812358706741      -0.598219423619492       0.737188426283675     
  9.116408446803322E-002  -1.29892981292606       0.923276489786873     
 -0.192835804764611       0.331901494746593       0.531382789127670     
 -0.413211405293424      -0.581438327002516       -1.62935580478220     
 -0.152028744890407       4.255050742056050E-002 -0.353783198516338     
 -0.452639580592543      -0.194831402105984        1.03315830152910     
  0.284391606020367      -0.576990579805057       1.594868736796450E-002
  0.919890121429380       0.792499390332141      -0.778573406541098     
   1.24550150275866       3.295838960788607E-002  0.294758739247775     
 -0.548245437104280      -0.582887791998525       0.486147062275404     
 -0.803338781152980      -0.231056617146309      -0.503999538367870     
 -0.858573405248666        3.57053172437243        1.67108390295983     
  0.475390556928862       0.263527720123373       0.236126060159684     
  0.627549142850734      -0.816965933495862       0.593536853274402     
  0.739904529935777      -0.105386404114780      -0.934303931922026     
 -0.382812638523914       0.329105514680444       0.827687042013408     
   1.26571370318521       8.587534935415649E-002  0.748748444977209     
  0.313086868677870       -1.36879101088752      -0.600542816628597     
  0.377871986027728      -0.353028586003833       -1.13393915997559     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2318564775477        14.9571790572037       -3.32840094564553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.28966397652326       -14.2315480084522       -11.3008693103622     
**************************************************
     Configuration num.    536
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.815981436359519E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03162983336427       8.637697552678723E-002  9.140857640613025E-002
 -1.721098922342522E-012   7.71525821723669       6.201304447906492E-002
 -4.905493700583347E-012  9.583210807344210E-012   7.78919398228333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38190506018182        1.21455057149134        5.32199844644730     
   1.93737449649765        1.39332569150654        1.22114798489378     
   6.22176516330737        5.37381182056248        5.18744199636492     
   2.15128451543859        5.12549152141419        1.11779715953044     
   2.21468583977035        4.92148464882304        5.06753431051722     
   6.04298387003302        5.24705968894488        1.20600761895210     
   2.19251505683385        1.26049480167611        4.92958398183375     
   6.00774213852933        1.40995099369123        1.40270752545602     
   4.09027764854746        7.09106328577802        3.17816195603199     
  0.191025654004739        7.07669775528584        7.10704096833020     
  0.119887271519503        6.99782305889386        3.03863811081900     
   4.03720057521096        7.17387345932375        7.12617516576803     
   4.25064747730442        3.22137345915689        3.23196655381321     
  0.142978125392815        3.17347987132368        7.02899084297800     
  9.957751465228785E-002   3.22271896760441        3.06945946743229     
   4.17273326889063        3.28734542759726        7.02516238621394     
   4.00657265928403        6.73237539604049        5.11143668042984     
   7.98825277295567        6.95481733798259        1.26159892043245     
  0.250968563155344        7.32004358721761        5.03460255407343     
   4.39224505726869        7.22775498545018        1.31098082459443     
   6.18551511920095        7.14462619675136        3.19421509443333     
   2.14954403521445        7.54806762342758        7.03262059739513     
   2.18065420666808        7.45308522075356        2.86707046455494     
   6.18906915155105        6.96250688419758        6.92099249731128     
  0.259738699859232        2.90592799161706        5.13062558919537     
   4.07366274531102        2.86188973977355        1.23578880403808     
   4.40499480315747        3.82591418091243        5.06006672589536     
  0.121649304532179        3.77342285599420        1.17192686476835     
   2.10265540020024        3.01252762010937        3.34480690691726     
   6.10460462576718        3.37994379116835        7.01011779231210     
   6.22140876922759        3.40877125738546        2.92207060244102     
   2.21938860027563        3.30094339355100        7.12030357418899     
  2.783911964807051E-002   1.07178568023833        2.51445830771953     
   4.17987618955472        1.38112220357924        6.64047489215184     
  0.161478263883850        5.11503648186558        3.29338973732897     
   4.00176684431829        5.22747609577156        7.44267292044763     
   4.02298908266562        5.13295071221911        2.69153284569967     
  0.133243560418563        5.12761485266019        6.55764938692630     
   7.91520442791616        1.47083001079613        7.60655210427178     
   4.29372923289155        1.35700269067477        3.77180591807229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.505267044653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.772946859718481       0.550432224103156      -0.409058691227691     
   1.14404028297082       0.772088323776626       -1.08265379195615     
  0.141329683949113      -0.418288243625800      -0.518605244369720     
 -0.197423182099241       0.140771315250742       0.521368446193445     
 -0.632399236439822       0.557594474742512      -2.372063829476734E-002
  6.908193471166478E-002  8.772901452500605E-002 -0.292233704065875     
 -0.242544473850068      -0.541864321450505       0.679556151500796     
  7.644955820297068E-002 -0.564553682679493      -0.611816903972432     
  0.688711495915840       0.354340635283262        1.03422575558860     
 -0.337688218771257       0.169725277293323       -1.28078700557848     
  0.485741311329686      -0.291401812034630       0.955908979561069     
   1.58164462181762       0.105365448504975      -0.716197278237341     
 -0.444356669113653       0.579838394933755       -1.21520640184537     
 -0.497207581769318        2.33143235060990       0.314606351150073     
  0.650577981145000      -0.460075733118470       0.905855168737954     
  0.136268747727090      -0.455918957352770      -1.978881530964675E-002
 -0.251093576821084       0.207593176157939       0.574300815602946     
  0.505576271333264       -1.24791597608520      -0.625886268438419     
  0.174524865102551      -5.390144043783932E-002 -0.139276572866903     
 -0.639491362820632        1.01900490269803       -1.81427307809347     
 -0.696142130285097      -0.371069432943638       0.844559984934689     
  -1.23658509720543      -0.782249166034217       0.926137168716090     
 -0.195193014911094       -1.43114194758662       0.850513132493997     
 -0.404753593919165       0.474134297405002       0.572641275723307     
 -0.532422024332185      -0.601458520071554       -1.07721686980560     
 -0.251124489673885       4.912235446552825E-002 -2.748540029645944E-002
 -0.818485692524793      -0.641164756738065       0.929512432166297     
  0.347791026740757      -0.808724840341312      -0.759571632548126     
  0.972867519545292       0.688653167208197      -0.794699354042081     
   1.39020938677138      -9.033281088733162E-002  0.400448624365133     
  -1.37515512106716      -0.526632628119273       0.498115446007524     
  -1.55203291892365      -0.336364171076179      -0.417608642008789     
 -0.335377574053896        3.97588351760965        1.60304581298820     
  0.417501257236547      -8.367776816150592E-002  0.325515709905291     
  0.686329236739664      -0.503634193383907       0.769864894602283     
  0.285331023548695      -0.225475130074553      -0.588813606680775     
 -0.258108468014932       0.139109117320143       0.766982571269790     
   1.06063017572806       0.482350473388093       0.622695801485119     
  0.267074776327179       -1.64510433495777      -0.631686444285956     
  0.586909964260583      -0.601908140501171       -1.04976198032631     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0744911705160        14.3325033894820       -12.5480411424913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.76694966045620       -14.9365930305142       -11.4379843506101     
**************************************************
     Configuration num.    537
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.815981436359519E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92110785907421      -0.239572661710473       6.049274049058172E-002
 -1.227052737336602E-012   7.74637110469319      -0.452377589885323     
 -3.730349090818874E-012  9.495587436490958E-012   7.96950328772020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39593951868342        1.56843105798040        5.64820078783265     
   1.09263564011083        1.49722329569815        1.64801687292653     
   5.40345329765325        5.46795294555837        5.41942359174791     
   1.19321238960988        5.52321671503604        1.31241807100314     
   1.71858371006920        5.33612554906638        5.38701721616718     
   5.30043171967300        5.37323706661791        1.43325976994639     
   1.36106941794603        1.51226760087694        5.65908932485714     
   5.42502758846063        1.57093668336725        1.74001477944517     
   3.37770903172993        7.41680587253093        3.37523954518684     
   7.31574784287292        7.32654408096424        7.33247940616377     
   7.26265287155372        7.35507426133351        3.36055039508808     
   3.36840793400755        7.44566768109688        7.43426641519377     
   3.25132463902242        3.53301802905695        3.41551813484183     
   7.42548199047695        3.40170200232171        7.56286501504831     
   7.22833638146928        3.57923819731855        3.67818225165233     
   3.54309604338940        3.43320326626779        7.56739277553946     
   3.29718625255104        7.26332349396970        5.25480074062436     
   7.53172784522879        7.23388413093129        1.20531895939822     
   7.04383966972199      -3.758013712205218E-002   5.79868430240059     
   3.47164243091802       0.162659164759904        1.75605367877507     
   5.28107281596474      -3.364882381306862E-002   3.70274256760638     
   1.33221328956431        7.63967754698856        7.27025855487748     
   1.39611553419157        7.40903900787262        3.38334551702071     
   5.42574099506469        7.05920031586682        7.53070341456215     
   7.39460137098846        3.10329775995700        5.65212526705587     
   3.20965581543789        2.99520260692993        1.46398487438292     
   3.38033432397168        3.53519337655952        5.65147121995892     
   7.10522173364293        3.74611988354473        1.67554315866414     
   1.16369199237086        4.23244141942483        3.20714150164822     
   5.38727279300177        3.34839419186042        7.55631602360396     
   5.25357787977486        3.10054385750582        3.68252818746406     
   1.42398469656815        3.41406875615614        7.58445688780008     
   7.36372112706406        1.49912174313645        3.66750088207033     
   3.40784456554444        1.40948966030692        7.31661173984536     
   6.98713898782579        5.47548178179174        3.59017334950608     
   3.24011473896075        5.47937750808417      -6.665938355043967E-002
   3.53185353937963        5.52287763443003        3.27710785442149     
   7.57502641414197        5.35805844934324        7.08146566025962     
   7.37318484097076        1.45563862053013       4.455831372740244E-002
   3.06030380491924        1.60976832144160        3.97139284625121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.130211573705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.03187546818393       0.600922600295757      -0.283654751953161     
   2.11703323542235        1.42375953176958       0.876869115405605     
 -0.389088981245477       8.317849175762936E-004  0.531382355784265     
  0.347336887382964       0.535161001920337      -0.313587148850028     
 -0.903971412773162       0.566126271116706       0.511212012734797     
  6.202411407582174E-002  0.422039300801086       0.123122309612347     
  3.097923667717302E-002  0.212528208208126       0.528420559333526     
  7.157899985639454E-002  0.168588271521999       6.526008017704572E-002
 -0.860613515824709        1.44788716826397       -1.87340062037315     
  0.404867966664242       -1.43041805849616       -2.40823718344619     
  0.367569758439850      -0.327111640088700       0.164581436206287     
 -0.113521542499125       -2.38670950639407      -0.362400594069482     
  0.642994711256465      -0.733391333289643       7.986810582510452E-002
 -0.878826634704954       9.291871978676444E-002 -2.131793151363094E-002
  1.949920279288754E-002  -1.51054444592537      -0.568508451389630     
  -3.24051976569005      -0.279390306446203        1.27395034516670     
  0.588043748157717      -0.948907666482447        1.65694155492265     
 -0.752429522078225       -1.27144454102767        3.47347481513915     
  0.572135735182844       -1.28970078444559      -7.305428778487905E-002
 -0.790265771673869      -0.749913658009124       0.963554210128838     
  0.582054152756487      -0.668690982706285      -0.102468264446678     
   1.52672994090172      -0.299050199382115      -0.505957206939848     
  -1.12351850234414      -0.519151816151507      -0.335067429668024     
  -1.56416485690547       0.270393074290556      -0.356311464704107     
  0.370562310448024       0.372704555523419      -0.639344129669383     
  0.746847222274608       0.817933996301814        1.36328017352075     
 -7.044647172077437E-002   1.08434677437628       -1.27878513670198     
 -0.137515375618251      -0.426785461609381      -0.906767753396350     
   1.63887388181581       -1.42342964542622        1.69280293937133     
   1.61206601705194       0.689516785612405       0.128282550596139     
 -0.343632574404016       0.850131723953919      -0.123646329419008     
 -2.701898057444389E-002  0.369111508225461      -6.213173732250718E-002
  0.718730515136540        1.37567524890691      -0.721971490911386     
  0.853203451618191        3.38838711683154      -0.761893556181047     
 -0.236979135268006       3.562574779990095E-002  0.255033667075053     
  0.562139229537748      -0.701204521076690      -0.708984538466270     
  0.229312630739617       -1.39998985933078      -0.359503807870531     
 -0.473344967316016      -0.388009522635922       3.649557288414842E-002
  -1.24041105967145        1.38629139928530      -0.173253977212761     
  0.117650495850775       0.648449147404984      -0.786785156962768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.9228638172758       -3.58706891431005       -12.2065324241698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.5239337139299        30.3163702111706       -3.66071630452775     
**************************************************
     Configuration num.    538
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.841083810805551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92136775664661      -0.239179911862015       5.370967946615861E-002
 -1.221945154585187E-012   7.75251159583265      -0.445162568708960     
 -3.732141962043294E-012  9.495715981389961E-012   7.96374833841087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.41145064703539        1.57710967783255        5.64372901142227     
   1.11595139348909        1.51007457875098        1.66667245933834     
   5.40161131822733        5.46454776196527        5.40028253317383     
   1.19649235226618        5.53864702460169        1.31208507333329     
   1.71315203973980        5.33813837601575        5.38039694606516     
   5.30360175585936        5.37123741199897        1.40198161696402     
   1.35575981157724        1.51541759730339        5.67998782738217     
   5.42349362454472        1.57682259628957        1.76304549487955     
   3.37532691620381        7.43939977377295        3.36788831772315     
   7.27179824080000        7.33174627244811        7.34355591822141     
   7.26071537728830        7.36012359734424        3.33162467407342     
   3.34972625234488        7.44893609277304        7.42648570307276     
   3.25620540008894        3.55021041126572        3.42243842134113     
   7.41178596845013        3.41292945782757        7.54821513373510     
   7.23025819862779        3.58821863874013        3.68525330760480     
   3.53311308621598        3.42227904982092        7.57513048943944     
   3.31649963101545        7.23421493632115        5.24057507351601     
   7.51355863791070        7.22192751357487        1.20522227453211     
   7.07003318361283      -7.544434867313819E-002   5.80733460066303     
   3.47193201063174       0.156167830962309        1.74197383700975     
   5.28739467204954      -4.078952682921371E-002   3.65278758890661     
   1.29458834357869        7.64982218955715        7.25277082256659     
   1.38100399712765        7.37903601429172        3.35850130521574     
   5.35889765219576        7.07924215750582        7.54019087334016     
   7.37853253460041        3.14276777501562        5.64136316889252     
   3.22044702276137        3.01772760527567        1.42894119693605     
   3.38528569929090        3.52252348198687        5.62563155313936     
   7.15343827058505        3.72983814485185        1.69336694240661     
   1.17866397357356        4.28535053766222        3.21788337858383     
   5.37876113928693        3.35315926390594        7.51656318094690     
   5.28618024902348        3.07423343419326        3.67730989330855     
   1.33220700373524        3.45896192826528        7.61657616082519     
   7.39122338512170        1.53211565948380        3.62072399439780     
   3.39860010725993        1.40019595540920        7.31187693894136     
   6.97535908004375        5.51507766240030        3.59955341582885     
   3.27284889515846        5.45558554192836       5.924854757299825E-003
   3.54982395743261        5.55759637753381        3.30514733044623     
   7.52081204528544        5.31262364307048        7.07401177278973     
   7.34057480684411        1.42883859026907       5.208777460927453E-002
   3.06288637757381        1.56773532378335        3.99576288573925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.063497872412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.964251011730472       0.292029498077946      -0.289681470703935     
   1.68002149174772        1.15109769770943       0.574468985655106     
 -0.500926033947587       2.891801446848650E-002  0.606031906529309     
  0.341906044417834       0.535879341955353      -0.297819372827985     
 -0.876830438504810       0.665441619653884       0.518586883444728     
  0.142240905388735       0.366208617888329       0.364564830327277     
 -1.712184887532726E-002  9.946970927332953E-002  0.359206053718554     
  9.120965978857935E-002  0.145223025543522      -0.157450761355997     
 -0.782080627137356        1.04792338838826       -1.89837998619019     
  0.429859917518316       -2.02729284640787       -2.59548391403649     
  0.412792016590252       0.208754337861099       0.403697716564540     
 -7.067866877613696E-002  -2.74271894907044      -0.315994501820458     
  0.677155857574746      -0.668829119168918       0.113812306589417     
  -1.74663069015004      -0.348194056583646       0.209866254243810     
  0.383506835769668       -1.00136756614226      -0.825876596206201     
  -2.74273827571736      -0.117730279674783       0.426413466396298     
  0.490741497729658      -0.766323855837989        1.95488271238563     
 -0.549581863082618       -1.07211331631618        3.71133153788646     
  0.233626377378846      -0.817594197950104      -0.527880565610933     
 -0.953146257925065      -0.624425988135241        1.16232968812707     
  0.504310640913810      -0.545544265617749       0.106103776701677     
   1.50897207704654      -0.423052487203173      -0.413842498760193     
 -0.836802480182876      -0.333753156487922      -0.254580740239839     
 -0.896496243423778       0.288227783306938      -0.546379105177484     
  0.447622591613231       0.113400128980922      -0.626952843425864     
  0.533520187090845       0.645576321335793        2.15178564698360     
 -0.286200790589401        1.09629589844830      -0.962238980374064     
 -0.467300015223469      -0.320711883088229       -1.15618361394263     
   1.50028165780231       -1.62221611709639        1.82375207285277     
   1.28229048989726       0.655625994639183       0.256339214937802     
 -0.725467049810535       0.968267850601439      -0.101671222360376     
   1.42203059856748       8.229641861347881E-002 -5.479778342787565E-002
  0.693667064523579       0.874616620520830      -0.387904063760127     
  0.732339172152899        3.56016142418323       -1.00014450120700     
 -0.241103980800347      -0.801950755696857       0.134014194008633     
  0.246382768647319      -0.491393414038985      -0.950830180419391     
  0.268722157395744       -1.99059113050580      -0.582274589393573     
 -0.404426844973995       0.536910408137710       6.326911076742181E-002
  -1.07937000861746        1.98327440835155      -8.293514498122402E-002
  0.127157859716719        1.36776611588614      -0.914850841151210     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4173050595362       0.888674905335318       -11.2569351706110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9274128741306        28.1476438940361       -3.72056994505138     
**************************************************
     Configuration num.    539
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.841083810805551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92059280639735      -0.237840872814944       4.606837376219882E-002
 -1.225989314919116E-012   7.75775980133225      -0.435844186003635     
 -3.729620822606605E-012  9.487038018329578E-012   7.95790173021864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.42437353855431        1.58792458815719        5.63781173624173     
   1.14463097777590        1.52652515992670        1.68789555837420     
   5.39735345850001        5.46187379943652        5.38417324703613     
   1.20168516521409        5.55304161306173        1.31181712952915     
   1.70492382227247        5.34288848386893        5.37715169818196     
   5.30809118812014        5.36936675166479        1.37325439935023     
   1.34998778555386        1.51865909048793        5.70207448962512     
   5.42172585416820        1.58242987805155        1.78402368597320     
   3.37029520276337        7.46384951057185        3.35877676174774     
   7.22918518378576        7.33176966539679        7.34873832118719     
   7.25892144292464        7.36683956509009        3.30648506062447     
   3.33115895505184        7.44746214190333        7.41885923646196     
   3.26188400835683        3.56622393273584        3.42992669405737     
   7.39290236341987        3.42428243551037        7.53516591649760     
   7.23170979923690        3.59542930415575        3.68951951960487     
   3.51629635517552        3.41292974363231        7.58431510496834     
   3.33795532071178        7.19430252586290        5.25508131722266     
   7.48482443479367        7.18724537094806        1.25650210942813     
   7.09943976890289      -0.126813772996657        5.80680405036544     
   3.45844722607096       0.141542963147229        1.74470735533322     
   5.30120503703682      -5.501099133929344E-002   3.60700079124064     
   1.27949677172754        7.65041815403332        7.23361884230700     
   1.35265266655042        7.34142879738735        3.33536872256804     
   5.27944756863265        7.09723885011363        7.54241575120103     
   7.36854251992205        3.18743633817453        5.61619950170188     
   3.24100652884930        3.05399609664604        1.42672817565263     
   3.39295872946307        3.52223778995174        5.59020952929191     
   7.19492745600195        3.70882124160044        1.69847763255239     
   1.21756208233414        4.31524989880271        3.25933538934531     
   5.39099353021418        3.36404048105731        7.48276123660464     
   5.30707950891427        3.06469891771118        3.67864374947488     
   1.26652308459565        3.50234863092399        7.64728150899724     
   7.42533443169153        1.57976202218485        3.56250948269888     
   3.39671048452902        1.43891692459196        7.29382755180444     
   6.96109100010965        5.54393706817082        3.61455264986153     
   3.30778699488168        5.42428925961597       6.695416213421077E-002
   3.57450171508949        5.56797696997538        3.32857616540042     
   7.45744908438612        5.27585911443380        7.06962990964011     
   7.29398008295711        1.43205486392212       5.919085938711589E-002
   3.07075489859208        1.54455047642647        4.01201655431001     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.565583166099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.894361687467444       3.146623226115887E-003 -0.261366854742978     
   1.20086258073073       0.823027105943679       0.248677610772436     
 -0.653185464827619       4.087097922748557E-002  0.632660499993909     
  0.349172774385834       0.412278318829157      -4.415837073697763E-002
 -0.819926583273381       0.785866443118028       0.568250413087260     
  0.300063790124980       0.344767767739940       0.657501816955661     
 -1.125346751758661E-002  2.480673011592961E-002  0.165408354039956     
  7.272451314595464E-002  0.118364908154581      -0.350425493499226     
 -0.617357703876395       8.277863673980923E-002  -1.62751778609732     
  0.545452687821841       -1.95776052170245       -1.69528208300772     
  0.387651174318596       0.470941312287105       0.638107771978258     
 -4.886078709307945E-002  -1.83909905341304      -0.474001126598371     
  0.703704999292786      -0.589149918756642       0.218190540932997     
  -2.44760957351072      -0.744416354688422       0.286688503252201     
  0.816077422473871      -0.577010795672807       -1.22200259864586     
  -1.78377112198993       0.153631373065986      -0.549505190799976     
  0.385211128924029      -0.471205463418042        1.73273292568978     
 -0.408645281437578      -0.615908812946176        2.40691435791292     
 -4.719995408372158E-002 -0.286285328902578      -0.680126832577532     
  -1.07894123058264      -0.448764157752911        1.06555179191394     
  0.225984511686388      -0.357902674106021       0.317976562664977     
   1.07794260347952      -0.484050876322774      -0.108830947780558     
 -0.251607940310880      -6.541023220445476E-002 -6.762262878617362E-002
  0.143926777620510       0.321947945672606      -0.695492084518008     
  0.520281030938043      -0.139280872162873      -0.278991964696251     
  0.320775015466602       0.453190164023671        2.64946520861825     
 -0.411996757809105        1.14632029888605      -0.584535998356398     
 -0.615681632625812      -0.162800102068772       -1.17668381556748     
   1.09137148419745       -1.67439862296025        1.49349026105858     
  0.283502779436006       0.609734640176723       0.346787773676541     
 -0.921751318003869        1.00206345150157      -0.117946623430935     
   2.73126410320308      -0.215466468067227      -1.401385215439015E-002
  0.623004903240606       0.162170307560253      -6.436666987050794E-002
  0.513084038639017        2.16378714054691      -0.716040355949098     
 -0.199480025701228       -1.28214801785078      -1.389920147439097E-002
 -0.213500415584765      -0.137259820954599       -1.15152355866433     
  0.255798542371609       -1.92289029927428      -0.693425839525760     
 -0.286065988883839        1.45121343975260       4.100919413892799E-002
 -0.769178713893574        1.63256922377403      -4.944953016264750E-002
 -2.028620332006482E-003   1.77054209266085      -0.830296142584932     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.7438830675402      -0.529962252655759       -21.7010032043154     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.6181668040789        29.1615910934771       -3.65220269751886     
**************************************************
     Configuration num.    540
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.841083810805551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77049994311439      -8.553725049562176E-002  0.198622627301978     
 -1.507461219343284E-013   7.78018869386011       0.104373124790124     
 -5.938700591383893E-012  1.049572892365250E-011   7.95638052474402     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55044970473071        2.24752395124080        6.94372797284617     
   1.54570043105323        2.28282234677054        3.24646848664655     
   5.50861322251346        6.05432843277562        6.78340847637516     
   1.53310347688557        6.18636608032701        2.87179232982308     
   1.46354392394144        6.64919793518357        7.23794084586870     
   5.45734172222536        6.39272819554373        3.31785991680451     
   1.75191916369602        2.58541008879821        7.32458057976102     
   5.42549370337013        2.24508131765775        3.05620810444257     
   3.39030160908736       0.322113497750195        5.06028372176063     
   7.38083443871840       0.290388653073039        1.13152652772792     
   7.36350033561309       0.200191998560656        5.01234926204587     
   3.62128314126671       0.362185140568788        1.01271615520917     
   3.49321152420526        4.22393323943760        5.06627285593833     
   7.18666178508230        4.21315996224834        1.25737175226771     
   7.45303384170375        4.18266295941884        5.16701391340321     
   3.63227569522570        4.34789523762356        1.11355945876909     
   3.43422878935077       0.489454351875810        7.08891940178153     
   7.47661248634601       0.188388619459768        3.15254824583767     
   7.41216825305385       0.452051641632838        7.17999514653854     
   3.50268505661063       3.732168179054104E-002   3.09530142751986     
   5.34368016298931       0.216659609620287        5.12712612231233     
   1.61556671694375       0.211150255044014        1.17799768685509     
   1.51044080045515       0.246268650189539        5.12419792592110     
   5.41356814532324       0.713955945545063       0.887559574084089     
   7.20795574323902        3.99559536110732        7.20139465364159     
   3.36994311710194        4.79255871556440        3.10559331732826     
   3.68413358729346        3.58216287727475        7.11082747756817     
   7.72256327334932        4.35566778290286        3.26430545419840     
   1.54699046537411        4.20551207800452        5.11603549577779     
   5.33389555032139        3.78537514601690        1.30369826547512     
   5.43268484706423        3.96966297638907        4.88325527526256     
   1.73686590328879        4.58289844182837        1.01114942225530     
   7.11026356583368        2.19150891799269        5.15754829601426     
   3.25853712431067        2.31323167833034        1.33353451471184     
   7.35563164671647        6.11375617258084        5.34503463232941     
   3.86383837244487        6.17549808531909       0.673936360686716     
   3.51408114718878        6.05128789889745        5.46705616303815     
   7.27695026033579        6.04998990471886        1.15109285855428     
   7.67288456891282        2.13379691930843        1.27087747957883     
   3.50103111327942        2.29211779371696        4.72312080893383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.096531271272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.876212495702766E-002 -0.813329738864074       5.560248134742502E-002
 -0.113696054356295       6.223234071550521E-002  -1.10856563982080     
 -0.454012672370290       5.018926000326551E-003   1.74566129645951     
  5.052940588816705E-002  0.524418885658708       0.656225851384355     
  0.616115979642251       -1.70236323326826      -0.498858008541710     
 -0.426061965275264       -1.25757319726566      -0.642537570725879     
  -2.11734172465844       -1.20898042331957      -0.188661723610516     
 -9.545288926626530E-002 -0.663021033470210       0.914741451946356     
   1.34670295995786      -3.911949075237997E-002  4.243636778188051E-002
 -0.998189001570650      -0.355129081430977       0.466973660117891     
  0.158374975491923        2.76722054465758        2.97253948548064     
  -2.20808438452963      -0.457530671139060       0.904219770885413     
 -0.492520596666018       -1.35527214788523      -0.124758333626425     
   2.11411093937337       -2.29008382378783      -0.150503865887580     
  -1.20357402454246       -1.31902221852171       0.713111734848696     
  -2.16798219824581       -1.85071872491322       0.185751907874311     
 -0.439544115091571       0.612300241974162       -1.27560783007448     
 -0.548442131613013       1.551025222440647E-002  -1.13475438363368     
  0.166347807706685      -0.523959360308099       -1.02846640179642     
  0.361005438399275       0.381402617248274      -0.652946764365460     
   1.06365420850977      -7.509838691118417E-002 -0.379954306614063     
 -0.243405790532964      -9.765568731365924E-002 -0.437223415224029     
 -0.796007487812628       0.545442704293248      -0.828893867597330     
   2.41345779454244      -0.255242827804660        1.14474115340523     
  1.396651721134975E-002  0.612354648341289       0.209774791443087     
   1.31008595488700      -0.674241339971769      -0.268100593628105     
  0.723962072928682        2.94946412197752      -0.767480097051741     
  -1.00380188679150      -0.706936787904398       -1.32201054921856     
  0.920708247601377      -0.239942208761863       0.560713896118280     
   2.52033403043210       0.736743922988763      -7.478025428865545E-002
  0.282172240942554        1.72182214985810       0.225656172646333     
  -1.18300242356503       0.122090065528622      -0.935638013582659     
   1.41350475313198      -9.793087989953252E-002  -1.35436674949816     
 -0.239192001544177      -0.111708580967601        1.01173487232057     
  0.198968780055081       -1.05479088926999      -0.377926213243523     
  0.218617763369483        1.12914647631896       0.487220519466800     
 -7.664709312326276E-002   1.88837188402234       0.447566419473816     
 -0.556776277570277        2.11683459248226       6.682584336862998E-002
 -0.296514203916721        2.11931017953152       0.830669189517454     
 -0.333982555232298       -1.16254119755045      -9.305752447067643E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   61.6629698961840        33.8781574135777       0.332419239091110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6448758513763       -12.6154490046858       -17.3096616683412     
**************************************************
     Configuration num.    541
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.841083810805551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77310995233066      -8.951231014353227E-002  0.201366495201602     
 -1.721533425387447E-013   7.77511297726141       0.120275759916907     
 -5.937782228498054E-012  1.050389764866864E-011   7.96032657367126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57026335773880        2.23435787926816        6.95593055638282     
   1.55880811335254        2.28166119778483        3.26724907975047     
   5.51864540395857        6.04378921004415        6.81407963272458     
   1.52352713909338        6.18447361193959        2.88240154111178     
   1.47936998895085        6.62915532136310        7.25825775673942     
   5.45864910405694        6.38197300032910        3.34762026000513     
   1.75414602205453        2.57326656225358        7.35671709325953     
   5.42979381016660        2.25649646354345        3.06735516261575     
   3.40347234355760       0.329297093350264        5.08474339429640     
   7.38901043873429       0.276173825240511        1.12057302947942     
   7.37672841883537       0.214394510445781        5.01980913626221     
   3.62576701198119       0.347210790100075        1.01140143541115     
   3.50389701493310        4.23835550379495        5.07415626830196     
   7.19966755490051        4.18990007444521        1.27849069014194     
   7.46571063323799        4.16243113135620        5.19395659603324     
   3.60334395629413        4.35699710908534        1.15045267132300     
   3.43537575819057       0.463597617442641        7.10386352838031     
   7.45746769424172       0.139804919260757        3.15932340797795     
   7.35410479185557       0.447020260690265        7.19601481997626     
   3.48482078248545       3.630689555164175E-002   3.02463564654609     
   5.35623026809267       0.223341421040770        5.10553637330261     
   1.63728248849553       0.232775517574912        1.17520655036332     
   1.47569976007799       0.277596853276190        5.06081737556965     
   5.47089505650975       0.695784238962641       0.878844577876568     
   7.17702365232348        3.98152521662546        7.23203675688934     
   3.31823256779170        4.78097516773888        3.14229220976308     
   3.67549030868237        3.57965761671787        7.14195828524322     
   7.71975123762953        4.29660348896786        3.27316037404644     
   1.55113454693234        4.20591229946759        5.12808150494210     
   5.36834373627194        3.78220246450942        1.29992608733440     
   5.43426342166705        3.93963416756702        4.85753439899909     
   1.70597147173208        4.55214435055766        1.02963071689406     
   7.11512729979717        2.14431778789450        5.18157585705852     
   3.27866341155864        2.33850592719602        1.34705868956535     
   7.33646148079496        6.13539037017800        5.38343850559300     
   3.91814976503039        6.18099464930370       0.668084828496774     
   3.55039863757840        6.04552095201482        5.46472422032149     
   7.25751171418754        6.02209023079760        1.18952112769024     
   7.67054297235374        2.12345543317339        1.28321160589292     
   3.51725058726673        2.25679139091139        4.82443415902212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.095409193254     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.401138275124825      -0.629085312168698       0.153753559300895     
  9.524125015438194E-003  5.418267353033521E-002  -1.10111854951045     
 -0.369046823781269      -2.174229477953169E-003   1.68973381592199     
 -0.225545971606304       0.564629930950945       0.701281746290811     
  0.419665563363201       -1.45417825002401      -0.659146080660228     
 -0.470232156498381       -1.22278876335728      -0.665750866030352     
  -1.97949758440395       -1.18322843328674      -0.284956701723552     
 -0.143546514307334      -0.829367073928070       0.743597121942182     
  0.810411340846989      -0.499184354938908      -0.424243363466847     
 -0.733915272261019      -0.398289810581400       0.990941999146130     
 -0.284643387923763        2.44221932981925        2.56083424312758     
 -0.950869333213867       0.155761848413674        1.08356130716454     
 -0.687703531179255       -2.17854913724677       7.106206832134566E-002
   2.48197409300395       -2.14105411204007      -0.205732590865554     
  -1.61604525992233      -0.994553268200909       0.497868413935800     
 -0.601545972737756       -2.18406600550336      -0.103921701197716     
 -0.527178719996243       0.647272377626732       -1.85123526479951     
 -0.491347968460622       8.078087710552843E-002  -1.15172936348082     
  0.591947791253829      -0.668876676824954       -1.53672905350387     
  0.551872903358246       0.309175222130862       0.460125491926306     
  0.750676275077603      -0.131971422669102      -0.289871574800639     
 -0.489554784796358      -0.251057077960293      -0.583874403427372     
  0.480233642172534       0.346125281942346      -0.289991379921891     
  0.806798832169742      -0.351543863434114        1.35883198137935     
  0.264218579606022       0.738982907445888      -5.988791603065982E-002
   1.49652081905454      -0.779076153487893      -0.467593570078173     
  0.875127913595076        3.04346293560966      -0.774719887908055     
 -0.864938039875534      -0.555079793142765       -1.04165680833443     
   1.09873842779273      -0.188089942762651       0.706463731418431     
  0.934089892907707       0.927196776248561       1.912923070551232E-002
  0.388674407876139        1.82002864862288       0.400571402705747     
  -1.13520314087556       0.389397085548659      -0.948462337131901     
   1.43098182030383       0.731884837582809       -1.35636631918891     
 -0.252949777600187      -0.374149636016970        1.09387806101517     
  0.418655604878747       -1.87898901349933      -0.458469328985173     
 -0.305994689144098       0.677356746778230       0.763441493021900     
 -0.150189447935130        2.06878977478531       0.433775785427762     
 -0.459772809499448        2.37492286981656      -4.065597250872888E-002
 -0.215472361968945        1.90586332946197       0.891792241530934     
 -0.443764563622261      -0.376683292872283      -0.327946176115333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   56.4058861258508        33.6864635743135       0.700657133014963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2994379217605       -14.8998087216615       -17.9901356693023     
**************************************************
     Configuration num.    542
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.841083810805551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86265582417200       0.102039478952406       9.067978834092942E-002
  1.385345108647632E-013   7.78278187883358      -0.187079583121926     
 -5.883874213357703E-012  1.040328091775520E-011   7.89638380884929     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68736531386782        2.38384515837790        7.55233700168132     
   1.62850861114362        2.23243785093348        3.03853659628179     
   5.61012401045254        6.40587617462580        7.23201358038196     
   1.90782127758552        6.09042336905767        2.99142569873191     
   1.79037713681776        6.01292022691965        7.10002763540330     
   5.73979477225627        6.21668257201323        3.10720707620328     
   1.61444356588990        2.12962741797732        6.87057342198451     
   5.71516112275784        2.21423913561784        3.23602630844177     
   3.67440203218525       0.222477387220365        5.09101170622633     
   7.67317458236253       0.381746173367876        1.31459245727304     
   7.54572014368182       0.229352396872572        5.31682960271913     
   3.63796347980304       0.412725454551676        1.34750298480835     
   3.69888977784362        4.10372643194456        5.02610607072055     
   7.58201241229427        4.27621371913215        1.15638848917227     
   7.63765226311327        4.26132040311152        5.15595059568780     
   3.66631015373533        4.16450333843092       0.907645826913644     
   3.26043396481564       9.446086749869514E-002   6.97798115213686     
   7.34039756586533       0.586838688571071        3.20067864540006     
  0.212111327421322        7.67887150820871        6.89908166692077     
   4.14578374663056       0.237210460050431        3.26245309667806     
   5.58446424531889       0.227847570878158        5.53536871820048     
   1.70177215861743       8.220392091945750E-002   1.63701807627883     
   1.61437530572339       0.295110037382476        4.88894978174581     
   5.67289271979031       0.657004852058015        1.12763119675433     
   7.40361292513893        4.81037070797932        7.03554550083546     
   3.49146484936571        3.87125853777892        3.17350328021134     
   3.90042184024931        4.60026440747017        6.90186580628396     
   7.73235138049806        3.94019671014552        3.14036360228433     
   1.74577273432323        4.13487394720365        5.40696395938907     
   5.67341360331768        4.16542787885986        1.29386159153703     
   5.59846071402197        4.29967160452491        4.93083710913526     
   1.76500052065689        4.54198372185898        1.03032492726013     
   7.48923499510526        2.16538620155776        5.49195844158727     
   3.36807839856803        2.13574049524201       0.657159588336447     
   7.65256254888125        6.17840944142262        4.72902647294508     
   3.97489990838549        6.05736730208766        1.37219541826171     
   3.62101594952724        6.12443721163523        4.72260726201525     
   7.32278489200403        6.20151421607478        1.42829958119435     
  8.271276923948920E-002   2.22005641447956       0.968149396099667     
   3.59806075025108        2.05520702323218        4.97795137026437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.005538699075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342928100319733       0.105243518934581       -2.47262711094623     
  0.203073966666508      -0.366155802326698       0.457981790726761     
 -0.254981745270388      -0.308993050733123       3.245076845007885E-002
 -0.628194115966360      -0.627149081476959       0.458123167104693     
  0.160637117996616       0.110720426399421      -0.709480450013390     
 -0.520700776627745      -0.761299047485996       0.509782368584900     
  0.312079380127935      -0.618715311644565      -2.671784721011996E-002
 -0.495831857984965        1.03664060912613       0.478752807420103     
 -0.675925099409257      -0.349245121065705        1.83004951893772     
 -9.073811644960439E-004 -0.878492395578448      -0.740484892363440     
   1.00730514846662       0.828318616150009       -1.18894966805455     
  0.176430334667901       -2.25961479711097      -0.914412639617130     
  0.197410350075510       0.288448131001874       0.603147365688487     
   1.64041315688394       0.799439785587718      -0.158495549142653     
  -1.21542603426019       0.139974617879886      -0.368732889425343     
  0.456475826301797       0.181322833873433        1.87984561803207     
  0.468281767161158       0.186654790128066        1.22555782270750     
  0.112884355861524      -0.257495285718934        1.39488370187596     
  -1.59590077659909       0.952464716809049        1.13746109618063     
 -0.376246673539855       0.834891213622491       -1.80258993975948     
  0.186118154836904      -1.289967040144427E-002  8.311481187820891E-002
  0.797657878601992       0.173214529222161      -0.488714450966823     
  0.842567079664575       0.167127836414176      -0.845988252546105     
 -0.298833378471145      -0.463305467244716      -0.140939514595498     
  0.337133050548087       -1.22331343687554       0.914543824971378     
 -0.351468861501838      -0.166641746333862       -2.31298384959481     
 -8.359445989571752E-002 -0.689542737590488        1.29799410347239     
  4.951334128878287E-002  1.423407326518841E-002  0.278877308500722     
 -0.555851379760828      -0.325703720800783      -0.552829644886186     
  -1.09616089722415       -1.06967665267252       2.359317693852809E-002
   1.11420722235004      -0.367880749126911      -0.345069900342914     
 -0.867649955587466      -0.880283653416455       3.565313367876349E-002
 -0.231232238026963        1.70499721335993       0.121829105587424     
  0.465884817724600        2.18459246874846       0.775886170954151     
  0.188268778099860       -1.17394766359846       2.953587045367344E-003
 -0.439874268882373        1.26223774963755      -0.449571498846184     
 -3.039011422904849E-002  -1.62193663849910       0.357103799392978     
  0.839660284157560       0.721682166815900      -0.752021287910861     
 -0.321698987914744       8.568963777173278E-003 -0.593372550883869     
  0.142445091987615        2.72158288723646       0.971350369985245     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.07976785071067        14.3031754247606        5.03742536646462     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.6049346206769        10.7917125514610       -6.34697836275652     
**************************************************
     Configuration num.    543
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869873534764492E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85842961962221       0.102154296227173       0.105142242225222     
  1.425333663188879E-013   7.79204957247877      -0.192983298199036     
 -5.885361730603018E-012  1.040271407988761E-011   7.89693533105086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70141753380214        2.40065008562545        7.57370300124766     
   1.62469780209429        2.20626071934334        3.04019089204246     
   5.60995988363037        6.40739832518985        7.25061227018394     
   1.91983587126998        6.06781084301751        3.00078156250936     
   1.78069449790545        6.02010750898059        7.12773640378602     
   5.75184460318576        6.22572820492604        3.12119662751380     
   1.60829217942105        2.11712925497410        6.89273922648799     
   5.69962653448871        2.23480147007687        3.24458342641823     
   3.68740140495541       0.218196922439274        5.09221818666675     
   7.66052276392677       0.361175946204996        1.30938726919771     
   7.54958283958787       0.230377277998251        5.32014243422193     
   3.64234249124633       0.398878941990494        1.36304847731859     
   3.68553909858808        4.10859566578644        5.05522098926738     
   7.56777495322851        4.27414321611400        1.17606911197399     
   7.63996227229430        4.25536728400646        5.17318838543506     
   3.67901752573108        4.17976724444222       0.957789575018410     
   3.26460161293672       0.115061236604758        6.99653094832985     
   7.33642367563142       0.571450549883590        3.21350841070150     
  0.244454301034239        7.64750739543126        6.94984959645659     
   4.06383888963961       0.272332473513147        3.30086587125432     
   5.61915082466019       0.303051232824435        5.52842778871273     
   1.70589258574297       8.092652706316045E-002   1.59102499635725     
   1.61098732581286       0.254167060832912        4.84941313788637     
   5.67955242067205       0.684830018659354        1.10791331231004     
   7.38638508858700        4.80203545778966        7.05899647074557     
   3.50967747517455        3.85020130810716        3.15347791831951     
   3.88069842688440        4.57929963159474        6.89561842766605     
   7.76479549808115        3.92541483247465        3.18710516386192     
   1.70787808940977        4.19369045703734        5.38121040085396     
   5.65858358593702        4.17021582467803        1.27106391631997     
   5.59568896597649        4.28231219379712        4.95053720388950     
   1.75814132308644        4.51695619717930        1.01978022383877     
   7.52706555594652        2.20134729346763        5.49464479068812     
   3.40382933612835        2.16863335228452       0.643630008462313     
   7.64830629596651        6.14486252195414        4.72872595244571     
   3.95206784783905        6.10669933838877        1.36575629839703     
   3.60000528034979        6.13139128765198        4.72173049725726     
   7.34290032068683        6.14716571342162        1.43843687660130     
  7.834513372393971E-002   2.23595659499279       0.937093050247396     
   3.59100930659592        2.03477386129937        4.96444330063941     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.093977293363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223365328064050       0.208275794437151       -2.90735913233222     
  0.301425893454772      -0.359395833468556       0.405187620729478     
 -0.322296757911332      -0.279035947400746      -0.200891472582444     
 -0.796937111335877      -0.438195888697315       0.230920740964588     
  0.553504795972958      -0.153866733389849      -0.760087723687059     
 -0.709880761835909      -0.581901314338262       0.457808524561540     
  0.532968907776078      -0.461825347371419      -9.816658341333338E-002
 -0.352576183539529       0.867282445503017       0.522062300835284     
 -0.810927736497146      -0.393239334747269        2.97616290575647     
  0.388724788692998      -0.601430487854549      -0.321558841333324     
   1.38169440300704       0.467994968892529      -0.773528271843308     
 -1.291492945484189E-003  -1.42908513608783       -1.28154550144198     
  7.516221112441324E-002  0.118041962937590      -0.383655904448882     
   1.79687112221975       0.374679695866483      -0.208044688357316     
  -1.29973345728838       6.847447554621110E-002 -0.218754810621047     
  5.700398406403174E-002 -7.900273930885046E-002   1.29224614024467     
  0.517553928128785       4.302628322695966E-002   1.00231586618322     
 -0.107586939237347      -0.191281920418488        1.26675032226218     
  -2.13385136849146        1.43787866731546      -3.257120490548229E-002
  0.317662941756587       0.407094758857099       -3.08759245350753     
 -0.493072980015016      -0.376799460019378       0.174139163987071     
  0.665972827442577      -2.735545002894042E-002 -0.215966685376044     
   1.01959237988656       0.231270479959133      -0.560600380994606     
 -0.439358432429845      -0.880775754305883       0.271095642373287     
  0.306337432204367       -1.21053388453202       0.827914265569311     
 -0.282969191409894      -2.291861687686507E-002  -1.89729338955415     
 -2.378316678544382E-003 -0.437594014860490        2.04582176429746     
 -0.237123399928895       3.756440142053737E-002 -0.181780532264460     
  8.667643194161401E-002 -0.640286897519566      -0.423850242756029     
 -0.843810699460046      -0.873346590352103       0.355578213081761     
  0.927173958385726      -0.324621242720039      -0.407836132753718     
 -0.716060985345264      -0.858331046918713       0.166117293606672     
 -0.203610623455829        1.10234589107904       0.181206289104162     
  0.429655220495147        1.57760653578519        1.01315214705483     
 -5.531057333203175E-002 -0.176838512095598       0.109896471053436     
 -0.149256332551888        1.00370752237189      -0.218612553042849     
  0.263555253254821       -1.77639192334256       0.510989261469912     
  0.608763247229932        1.85554730026314      -0.452501212197837     
 -0.366189472723416      -0.644811332807759      -0.320508367031799     
 -0.133908097058533        3.41465336206571        1.13778685070488     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.17866175628162        14.3455345117499      -0.569554973203878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.4330179008738        16.9606514906031       -8.62119352758214     
**************************************************
     Configuration num.    544
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869873534764492E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85675965054517       0.102822304276970       0.118579215970760     
  1.504632740868428E-013   7.80135463018069      -0.197962202147984     
 -5.884869746376413E-012  1.040713340696329E-011   7.89800839695523     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71892842579721        2.41765518806407        7.58518456114799     
   1.62190161201718        2.18040991272877        3.04201851786312     
   5.61168760383596        6.41140431798315        7.26899371661253     
   1.92939640122588        6.04576357988341        3.01282527943589     
   1.77280820562196        6.02758257030077        7.15334893263335     
   5.76424518016130        6.23691849304834        3.13698418325162     
   1.60535030874882        2.10322868362707        6.91614268985638     
   5.68687138435274        2.25626620154726        3.25438412348828     
   3.69815210340499       0.211784567684920        5.09951494067396     
   7.65267680788860       0.337039633827844        1.30224112613505     
   7.56014450708967       0.233075326295404        5.32041707336334     
   3.64962570188823       0.379312374348356        1.37474040411683     
   3.67468497350119        4.11559319747589        5.08297797002225     
   7.56209686919935        4.27380106827893        1.19402172082838     
   7.64084660150015        4.24837794836036        5.19064900584408     
   3.69249597879611        4.19716621121033        1.01080860664908     
   3.28034996705755       0.138194627494093        7.03223022847493     
   7.33648333113906       0.551233275573271        3.23955284353298     
  0.246670515263856        7.64121184116005        7.00264885677358     
   3.98019887248126       0.311072820717344        3.29630988203820     
   5.64991291140726       0.374648890601697        5.52093912989399     
   1.71911560077033       8.221780298872258E-002   1.53928019504283     
   1.62197995550241       0.217563112774707        4.79739875029228     
   5.68350449126226       0.698865277456470        1.09153725704683     
   7.37615161150912        4.77825891623737        7.09019221284775     
   3.52778658791479        3.83169138406416        3.10313590521973     
   3.86349852232566        4.55190198173869        6.92310697679598     
   7.79639347408170        3.91354142456464        3.23392057709369     
   1.66678574826826        4.24589516197126        5.34767599896483     
   5.63990341050776        4.15853845220145        1.25430184784277     
   5.60598929261881        4.25838705431821        4.96290964290518     
   1.74169201853752        4.47670215934720        1.01315534036387     
   7.55814746934746        2.24828107020675        5.49488262934169     
   3.44433053152897        2.23157838553791       0.642520885793815     
   7.64594014153070        6.10617894670927        4.73081133024333     
   3.92528549969158        6.16982216058232        1.35715066677282     
   3.58630985893586        6.11317165250925        4.72799865481366     
   7.37477853628205        6.11813053132836        1.44191862674448     
  6.986270661415102E-002   2.24633482979235       0.898849095877157     
   3.58335386954396        2.06252140190130        4.96663598923336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.423291325955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.304946544707970E-002  0.174612851135043       -3.24413615557494     
  0.408274259213636      -0.379096955665499       0.335931035800601     
 -0.330457463760939      -0.288016357167187      -0.416768448341583     
 -0.947046714724667      -0.279070693772673       4.166223592330803E-002
  0.775390119453427      -0.327692292469564      -0.774884398374456     
 -0.733484325844454      -0.465959041989600       0.384808911531937     
  0.772914272045688      -0.325387328572140      -0.133882146597924     
 -0.245057161288403       0.655601836389515       0.544522817501837     
 -0.789732748473314       0.206767748243812        2.97785793967323     
  0.558202923667556      -0.158369313113822       0.478802407784389     
   1.51397300668522       0.234716863049636      -0.589916234488719     
 -5.509850507281092E-002 -0.286120561409899       -1.84778289674522     
  1.592688952022759E-002  2.830077011697949E-002  -1.14868625544961     
   1.71919319107742      -0.162705861769909      -0.173334690378951     
  -1.47973215801728      -2.307140030250301E-002 -7.159001414392632E-002
 -0.491209093136715      -0.210843384374122       0.921023115996365     
  0.549189953319842      -0.124999798835212       0.657528568145645     
 -0.263087081034886      -0.118232055623973       0.944833806522890     
  -2.19764355686119        1.49584447492112       -1.16859464952367     
  0.543890865233306       0.160243695221412       -2.85193672037181     
 -0.913038467793069      -0.632294955097254       0.243736248266486     
  0.356522241243406      -0.182612206025577       4.296318765900663E-002
  0.928910155982466       0.261445610101130      -0.169631211680305     
 -0.468530453448824       -1.14802575429846       0.549510721484271     
  0.235396144028879       -1.05081277266961       0.618082529449058     
 -0.189249127994769       0.173733783328795       -1.15942643642168     
  0.107400402098143      -0.232361062880231        1.96644558536758     
 -0.459250782425421       7.065301593816679E-002 -0.613213970384655     
  0.922257993376158      -0.832016948445094      -0.220185282814682     
 -0.331330937460885      -0.449573430765309       0.680323623479186     
  0.520568770175041      -0.248306075626684      -0.370834267247804     
 -0.412045952840428      -0.665615692864150       0.202887259911272     
 -0.127826219620109       0.303953998885447       0.257582008942720     
  0.274875396404239       0.629178735189238        1.17189795743590     
 -0.258548198790487       0.918760892985498       0.167648113299294     
  0.128191080774179       0.321427425785070      -5.646887049291045E-002
  0.564867611282231       -1.25132399949202       0.654260299049595     
  0.310546347784290        2.56764524771079      -0.126036826260721     
 -0.409419862872055       -1.07485776139841       1.212420227353752E-002
 -0.187349606624594        2.71112796442612        1.28108217825307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9222384271752        9.12125019033003       -9.15708844542136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.2263953031478        21.1864669291151       -9.13868688590285     
**************************************************
     Configuration num.    545
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869873534764492E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85773161995156       0.102340794902349       0.131585225337471     
  1.498952473710301E-013   7.81179727687781      -0.200579713796269     
 -5.887047582969999E-012  1.041467082129376E-011   7.89919741495621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73739177995721        2.43471199036414        7.59129608975080     
   1.62090389068047        2.15392920578051        3.04625536971788     
   5.61600720338705        6.41537263022247        7.28700172033856     
   1.93535846977402        6.02549108927044        3.02680010332213     
   1.76622785375919        6.03364055901401        7.17753393236807     
   5.77499885611044        6.24923262411169        3.15638560232596     
   1.60410195821454        2.08863969742061        6.93887782522198     
   5.67588179599662        2.27770054720504        3.26528709984066     
   3.70719896912922       0.204988620482467        5.11178424832918     
   7.64905196866881       0.310556019252891        1.29585304944834     
   7.57564249453270       0.235041714159043        5.31887627227855     
   3.66013656756266       0.357586224545599        1.38320568641506     
   3.66426731381576        4.12354788431984        5.10929853029568     
   7.56358437885951        4.27316375808636        1.21307298510189     
   7.63966731571044        4.24114198212801        5.20842328382929     
   3.70541348784847        4.21545315630670        1.06486349385716     
   3.30794161303643       0.155804776229872        7.08022843947050     
   7.33717722470701       0.533495910610018        3.28165627595260     
  0.212916606900506        7.66003005538624        7.03891265612958     
   3.90680513626269       0.352030851471008        3.25022700726176     
   5.66920775070751       0.438000995541532        5.51470752232954     
   1.73033321447418       8.440500080689313E-002   1.48881182064222     
   1.64248857904984       0.183249270855552        4.74184954565049     
   5.68279899440368       0.694612879424579        1.08317174473702     
   7.37281563429754        4.73899254764149        7.12802255748289     
   3.54578868294034        3.81536077454495        3.03249146066362     
   3.84898277775172        4.52449686734154        6.98382603747276     
   7.82785639339173        3.90161334667733        3.27452859588565     
   1.64005762032353        4.28878334792437        5.31497551622619     
   5.62105328341225        4.13918572974363        1.25138912747348     
   5.62335291742898        4.23282600777564        4.96523377493416     
   1.71505812889874        4.42650115943323        1.00812062067823     
   7.58881412530098        2.29842251408355        5.49628349925690     
   3.48910677785651        2.30616756873360       0.659675965166362     
   7.64067714411593        6.07824176801436        4.73806753873011     
   3.89898549294629        6.23874059058684        1.34687837083113     
   3.58447130152726        6.07627961235611        4.74566819731743     
   7.41126887746950        6.12603532556468        1.44464367018450     
  5.643213540032652E-002   2.24513793312593       0.863325761340832     
   3.57626607443661        2.12635099171310        4.98384419553065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.758288441371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.424742683179402E-002 -1.109569405137355E-003  -3.39141188400348     
  0.426109600071809      -0.394564041064048       0.238198082283959     
 -0.257012573079931      -0.319557634023848      -0.598332992962183     
  -1.11008420104247      -0.169902345809838      -7.314281642424536E-002
  0.684062528017418      -0.284613180709354      -0.757186252359162     
 -0.604097885774354      -0.396877481284915       0.306038689167217     
  0.971467030818712      -0.179023378603065      -0.100533584956893     
 -8.936613344105783E-002  0.418078083234271       0.531062414590243     
 -0.770155227595585       0.942096279560830        1.94292616309061     
  0.397827717147486       0.380581106470939        1.60453106583007     
   1.32949474126028       0.203409906362435      -0.473924748315768     
 -0.127263882272002       0.906436052715703       -2.64944633028282     
  0.190503865958555       9.860043150217576E-002  -1.06686842295899     
   1.52846880674344      -0.385113314794413       4.479435480173896E-002
  -1.54586921214028       1.848972730427640E-002  1.957021656327764E-002
  -1.04938274605491      -0.131567867319703       0.408713248481622     
  0.549790978250515      -0.275996087497511       0.162732047125486     
 -0.334828092396518      -3.482608395054013E-002  0.410525555331735     
  -1.72234776146743        1.08342910087032       -2.23944837946548     
  0.558553373398901       0.127180512090631      -0.821485282895653     
 -0.932668299623889      -0.795591398086279       0.319296026975603     
  0.135074823604523      -0.285714302014861       0.233097085211077     
  0.675032600867496       0.283712283668084       0.265242584950967     
 -0.422596712874893       -1.20024096058713       0.689483640833647     
  0.129213097537529      -0.758839527678546       0.308051445300597     
 -0.165905799419520       0.318556623411062      -9.751081529862542E-002
  0.147457471754753      -0.132811487969623       0.968257345041162     
 -0.619924943438464       0.145792653535130      -0.943004990301034     
   1.52646622365545      -0.872189802504420       3.307795823095178E-002
  0.275767377466157       7.652179340449750E-002  0.955204067358266     
  6.055894574191820E-002 -0.154393005468180      -0.263205754419071     
  1.536570951535196E-002 -0.370057189313339       0.198544253896571     
 -3.883913324972559E-002 -0.624325279420898       0.361616659643873     
  1.614346265503649E-002 -0.351562253741094        1.08929448025370     
 -0.391536632677841        1.75332117238747       0.172713705532809     
  0.338164251697647      -0.809123196445028       2.123266282344531E-002
  0.782820187919294      -0.306905238508570       0.612994767683603     
  3.245851296798029E-002   2.37433945406932       3.874698474017508E-002
 -0.464335644696731       -1.16551838001752       0.326911017634551     
 -0.126368644086561        1.26421649256990        1.18614238801499     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7254686212324        2.80696527061472       -15.5048809698776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.0550522982143        21.9654541520921       -9.32588719947668     
**************************************************
     Configuration num.    546
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869873534764492E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98860331400242      -0.248555829471159       5.505831997326787E-002
  3.556197186940469E-013   7.90672982957778      -0.138306761532189     
 -6.045117122619580E-012  9.535143324078201E-012   7.85053949116943     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68469192531080        1.68533230378189        7.62546455069624     
   2.13077126015319        1.72787508980354        3.82689163262772     
   6.04556375641831        5.60825438384056        7.68414782854571     
   1.52444580747606        5.67004407327037        3.74883191366852     
   1.91744318028998        5.86736026934128       8.151562332656793E-002
   5.58761646282169        5.79581369489552        3.86642772712306     
   1.75948166049586        1.76811055529821       5.473258867138563E-002
   6.02798029457283        1.83208729844673        3.81738111623399     
   3.91523150404314      -7.865295424037293E-003   5.85660163330157     
   7.87248987360032      -0.194022988967264        2.06142828859744     
   7.90070339984291      -0.234201783345908        5.97678641755008     
   3.99179894193802      -2.503861837933625E-002   1.96467045403706     
   3.77840465104573        3.77469708772603        5.89020821663488     
   7.87045641835400        3.64031640330577        1.98438215667107     
  6.145635524217474E-002   3.90692620724923        5.85315045505530     
   3.91180528278392        3.87679029017395        1.92063057364916     
   3.60869946567842       0.106465173832717       4.590360068390911E-002
   7.50376097329172      -0.209541970302693        4.04811446002603     
  0.201892345410845        7.72709099894200      -9.039678719251887E-002
   4.08859279260819      -9.252608642995196E-002   3.94621136040025     
   5.84725744534600        7.62827680320385        6.11741977665748     
   1.93213764456830       7.250978383735725E-003   2.13791420510295     
   1.94514297609531       0.171653335869701        5.92610746324576     
   5.97062904396453       7.222042752527552E-003   1.61839375478324     
   7.78972726079964        3.97029400320830       4.812980141203889E-002
   3.17727829775306        4.07901853076115        3.87062020874576     
   4.27621178333848        3.77687901736866      -9.911991061096879E-003
  0.337953454909725        3.51170059192978        3.98533528770066     
   1.95602407611560        3.68966269326348        6.34101215367720     
   5.85180445642176        3.99300574206154        2.53166768232728     
   5.92247876765529        4.12656435722705        5.49223024810080     
   2.08759205688814        3.71359665944545        1.54323396369134     
   7.79785489072034        1.74849169498833        5.95229749208863     
   4.22911047525506        1.88382894000543        1.92108939995070     
   7.98305102873126        5.63810218637326        5.74906307710917     
   3.91975873187930        5.86778519004567        1.56655191267762     
   3.48251663019615        5.85531116255498        5.81245791662383     
   7.82474944939539        5.64200780807904        1.83251280224042     
  0.219357770146194        1.95081437842318        2.10121938562266     
   4.22703035610448        1.95522950147868        5.57992117596022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.673396283666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.752852074939712       0.816864876986348       0.808315046968265     
 -0.544400805267507       0.731880026507863       0.249377605141957     
 -0.365481547399987       0.531483982522374       0.214893788927200     
  0.488951274355039        1.37785460587836       7.758276322678849E-002
  2.024209888984316E-002  0.176404336536711      -0.628231004821239     
  0.304366687852778       0.901656632611051       0.600363545239315     
  0.219364951377776       8.240364789490474E-002  0.146940066742744     
  0.271683456329585       0.334226045509076       0.265879099059538     
  -1.07624495189182       -2.01411067394074       0.761470139797829     
  0.302196408818437       -1.05589697137189      -0.181031718974437     
  6.268028910637484E-002 -0.549588448443130      -0.195174389770423     
 -0.254857556949586       -1.25637309104856      -0.198643477198206     
   1.68733661986720        2.77440554046507       -1.01862854431043     
  0.161232230252487       0.272170807888574       0.761395609430970     
 -0.988841972134464       0.615488183939518       0.634570430508566     
  0.897314770758028       0.325190491536189       0.443979619413412     
  0.521599912277169       0.100174806047752      -0.628096407136437     
  0.170747253403849      -0.346405644533426      -0.753640116180558     
 -0.250342266087595       0.534960765048802      -3.959257005014347E-003
  0.142653097075863       2.139091249683403E-002 -0.735369577491222     
  0.368422048932117      -0.471386041377645      -0.380695276372507     
  0.226491874417991      -0.608025737479648       0.358319070831529     
 -0.529653316162674       0.446479128543413       -1.00834173589034     
 -0.293525516630191      -0.298612837779889       0.230240235295455     
 -0.298370688826976       -1.21467498087345      -0.599660645481596     
   1.95064709510751       -1.24025886766930       0.188812600048499     
  0.422700006880526      -0.308225566444279      -0.790448485536588     
 -0.552917811419254       0.880451123399964       -1.05785594750381     
  -1.05886320094601      -0.203194920762100      -8.472853498938777E-002
  0.718158709797659       -1.51105497349269       -1.55886724427153     
 -0.322937961526232       -1.10744454911737       0.841100620097448     
  -1.93922616060584       0.208738915474574      -0.240842241989625     
 -0.483333404153161      -0.856245879533542        1.08297559915871     
 -0.559419159953676        1.18646322901521       0.807845385997468     
  0.320934957338344       0.666909526193475      -9.032796042385756E-004
  0.200284731620386      -0.100565078072273       0.886553433165134     
  0.592942076274272       3.779444127333311E-002  0.312818480770660     
  0.203002742467832       0.913363572446393        1.08821623054354     
  -1.06019902440259      -0.181560289201413      -0.958789880101293     
 -0.426553858585371      -0.628104264169248       0.295222675915123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.9553697267634       -42.8769867032034       -38.6418655479615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3881034053585        19.2377688115964       -2.82983192435801     
**************************************************
     Configuration num.    547
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869873534764492E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97610777002776      -0.261898807748414       3.694888860063798E-002
  3.468087563646622E-013   7.91550222339815      -0.125234690801222     
 -6.065469574958548E-012  9.553592801802383E-012   7.86876399815891     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67396466735407        1.68276032652291        7.62117418705723     
   2.11203238388103        1.71601308007425        3.85993615396723     
   6.02406100589855        5.57018906530535        7.70913873673110     
   1.52471241999865        5.67164811077562        3.79161450024780     
   1.91270686559269        5.89818841943867       7.733458681694083E-002
   5.57256178716674        5.79520556264732        3.85980339765232     
   1.72825361918420        1.77852073855631       5.859588303904013E-002
   6.03676511933372        1.81535044638288        3.81336750290314     
   3.91295159697185      -2.100696891428543E-002   5.88319564859152     
   7.88993151597937      -0.215773626295008        2.04716167860650     
   7.87957693750080      -0.219579653392569        5.98703303904076     
   3.98942038002651      -2.474955438028491E-002   1.95832473866307     
   3.78168152657644        3.74920676743264        5.90489334409118     
   7.86002356745923        3.62318063919958        1.97299614664561     
  5.616506659914996E-002   3.90026959428366        5.86067226829892     
   3.93137878002710        3.88156213193222        1.92869249897961     
   3.63822140188706       5.518318752431124E-002  5.141674001858035E-002
   7.52314115095349      -0.224739633293505        4.07317406631485     
  0.179150037210014        7.75262408479545      -9.147349222409557E-002
   4.12262611733442      -2.462268455420539E-002   3.94601040268907     
   5.83451969625477        7.60174241995031        6.14432907517721     
   1.95917666731611      -2.688510655979060E-003   2.13712220386610     
   1.92297743113202       0.212165630312733        5.88687249264598     
   6.00067110548919       2.714081510066800E-002   1.60760956865377     
   7.73457572770966        4.00310436846752       5.063513551866244E-002
   3.14207824319434        4.07101062789978        3.86721354244014     
   4.32281225076171        3.76808188631337      -1.733758034321568E-003
  0.384784508109964        3.48727179861589        4.01186047197502     
   1.92778145202248        3.73332983780359        6.35322056832120     
   5.89504580227288        3.96425952301887        2.51009000463929     
   5.93686678119876        4.11166573300134        5.44435398754258     
   2.10973976398009        3.70971304274102        1.55726817962548     
   7.80211075761627        1.76947019046383        5.96491079066829     
   4.22649963138497        1.90174746825458        1.92018621150899     
   7.94204688726120        5.65151324734416        5.73737295852184     
   3.90338000694748        5.89369957592113        1.57317403717166     
   3.45687738967189        5.80453120178373        5.85268337765558     
   7.81625019535633        5.61333333165846        1.81538405199431     
  0.223693821587435        1.96092264565036        2.13754678818372     
   4.21836104784082        1.97908818616438        5.59870389969915     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.248991431105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.759113546015575       0.645490236528392       0.896172541990854     
 -0.278234209038517       0.672351468494174       0.134835130404876     
 -0.464332338809449       0.975564070058326      -2.148933787049646E-002
  0.393006332599963        1.44610381095477       8.425099484020013E-002
  1.083627611642225E-002 -1.071345191186025E-002 -0.643107995120795     
  0.301694041055289       0.897824731090608       0.603363916929580     
  0.535548044334974       9.640455281768881E-002  9.019887889469376E-003
  0.140280426922248       0.253126103189899       0.293493047714037     
  -1.07335819013793       -1.67000467072674       0.407733309263745     
  1.911427354040519E-003 -0.988019772186610      -9.274421523349027E-002
  2.070613455631291E-002 -0.816544137602237      -0.334899983177819     
  9.239942303721978E-002 -0.852236705667570      -8.284396788646990E-002
  0.917370494724666        3.67160178818355      -0.864820710538381     
  0.255933113101868       0.439244154410045       0.853553346847805     
  -1.12524060281589        1.48569880486761       0.845654292748447     
  0.466916741869431       0.160827083735354       0.374840253931118     
  0.103994598515637       0.377371550191308      -0.948063732248060     
  0.146898390498250      -0.264114653225622       -1.25246075331837     
 -5.100316266098753E-002  0.505210594053204       0.331825155363995     
  6.441175167959946E-002 -0.316215935881251      -0.467870127585695     
  0.440307679506078      -0.355465705355903      -0.367723527258463     
  3.603713538761111E-002 -0.523153488525018       0.296164373948477     
 -0.222603897097892       0.289662844371884      -0.648613199608894     
 -0.536904509586954      -0.338514789552353       0.395218939297741     
  0.155987913076779       -1.69120278113365       -1.00789239355462     
   2.38002883557421       -1.34945406559469       0.312368726018797     
  0.209473858044354      -0.264750794182918      -0.934439228038784     
 -0.779645962348932        1.05940577789584       -1.09559414477439     
 -0.484365285168374      -0.412475286296379       0.145451845569595     
  0.398309444481222       -1.17972112792052       -1.35848916993648     
 -0.393269811983713       -1.28782002007905        1.02413888933084     
  -1.87344231204659       0.274945622562357      -0.429079846002750     
 -0.729741251670782       -1.47271122336257        1.17129766190648     
 -0.506615766867271       0.834211440854823       0.745990770186093     
  0.441238993903075       0.507710241314603       0.100287261356742     
  0.395154682024670      -0.461056440126201        1.04628613163146     
  0.711763455209236       0.586658332512144       0.138534542998396     
  0.340063727334458        1.31714666221139        1.22697720245580     
  -1.00661163068401      -0.496356942030808       -1.07290358959643     
 -0.205184990973732       -1.75288439197671       0.182854201525806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.8715517037132       -40.8998404671367       -41.3561576453700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5771494825216        15.9365461878322      -0.794084019231453     
**************************************************
     Configuration num.    548
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.933591660132306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96144463874244      -0.273640119770102       1.876344577560183E-002
  3.286392577047791E-013   7.92545169149331      -0.112088236323192     
 -6.078354928767303E-012  9.578301692496812E-012   7.88773860743961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66316867639611        1.68233776244533        7.62001133791831     
   2.09246389161967        1.70578239441592        3.89467546356967     
   5.99996948895778        5.53736873127371        7.73417906070936     
   1.52609093951360        5.67966442352041        3.83439712588387     
   1.90860471793411        5.92816765247291       7.018937008025965E-002
   5.55672773480602        5.79626316546753        3.85658158059105     
   1.69848870722787        1.79137400756806       6.320554013765825E-002
   6.04511547278244        1.80072654967693        3.81211749995823     
   3.90627746402067      -3.743275645999877E-002   5.91333975391530     
   7.90505917862493      -0.236938420024032        2.03286552716845     
   7.85725901965119      -0.206782337512477        5.99860319075304     
   3.98489272773955      -2.621571758297130E-002   1.95198604727802     
   3.78708003652184        3.73322620251013        5.91774818418177     
   7.84745104899166        3.60900755245370        1.96173810095590     
  4.830085628632456E-002   3.89900594281664        5.86892014557484     
   3.94800521314460        3.88883297743726        1.93889668990308     
   3.66937427673392       7.940861021347174E-003  3.955507585316106E-002
   7.54292271105717      -0.237877075906097        4.08185447518767     
  0.153895024899335        7.78467302657545      -9.407607016045971E-002
   4.15634656425734       3.937130596877590E-002   3.94099385941738     
   5.83027651585586        7.57264418175548        6.17287746737852     
   1.98885932802907      -2.158173352736305E-002   2.14243393376437     
   1.89206677147307       0.256897948693951        5.83599863741643     
   6.02181273095512       4.560894727340790E-002   1.60726087718786     
   7.67747986767566        4.01212210645186       3.824862331207300E-002
   3.14760807430591        4.04379626849257        3.86894438096960     
   4.37035495889180        3.75648731043288      -7.034386041870964E-003
  0.417355242426984        3.48064096869068        4.02411936938906     
   1.89307428135097        3.77134807216581        6.36871267929079     
   5.93695389818361        3.91741764904225        2.46597108021620     
   5.94712174318372        4.07440270045154        5.41169290638959     
   2.10007203422763        3.71151514132567        1.56487403548614     
   7.79707538228623        1.77479048031153        5.99794809331423     
   4.21979227240990        1.93658390808654        1.92673004549312     
   7.90755371239018        5.66513165302235        5.72336414915193     
   3.89615465609787        5.91359388679110        1.59682003483599     
   3.44269386917866        5.76684530891826        5.89948872934285     
   7.81148265924788        5.60303975939666        1.82089881545690     
  0.216287707915112        1.96814867774779        2.16083473144310     
   4.20488396765427        1.97608723411304        5.61891502516882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.134903184804     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.801775042347644       0.496447247341537        1.04035229463377     
 -5.732840833491588E-002  0.706771607585444      -0.196843359208090     
 -0.516148668522087        1.39797606555422      -0.129461444508675     
  0.499079148364897        1.28422298858398      -6.507117503121832E-003
 -1.957724663300115E-002 -0.245030502913257      -0.507554081292724     
  0.383619666851503       0.679805535763940       0.511956354663715     
  0.762445554557618       0.221257735727254      -2.537529735833794E-002
  3.425874971600785E-002  0.203594112670233       0.253938239139348     
 -0.980015137450413       -1.33105185032935      -3.993366809746431E-002
 -0.323901350813378      -0.841990874174230      -6.768306485026263E-002
 -0.126867205217519       -1.07306445784518      -0.682860926821469     
  0.427562775342895      -0.368089549792004      -3.356250357960688E-002
  0.287743584835749        3.88783743129243      -0.770917922623692     
  0.456782757361070       0.572139700491293       0.732444097035511     
  -1.38553969774031        1.88470366227637       0.882282131036523     
 -8.609930973342728E-002 -9.136775510962794E-002  0.189841410510017     
 -0.173400091013863       0.554133452684904      -0.935003579333118     
  0.141912686740676      -0.180152946614456       -1.37996284021409     
  0.172780723403589       0.362960265223371       0.659846734399504     
 -4.437129735489859E-002 -0.659105983373597      -0.216384455395012     
  0.318962169335650      -0.246084805827350      -0.414863538662354     
 -0.222276392203140      -0.410580954518365       0.240252630377197     
  0.193550253599100       3.033903897987852E-003 -0.167509661761686     
 -0.721617266309827      -0.358430616109401       0.491462653544181     
  0.574868496368036       -1.92959038056154       -1.02477432349565     
   2.31678585217964       -1.07967524795681       0.379425925028272     
 -0.144355889336824      -0.205560925826804      -0.855482432473434     
 -0.923294632811783        1.11707549183202      -0.913296335342810     
  0.278746933085991      -0.562290263133941       0.213769472082506     
  2.531771818528286E-002 -0.636777561437582      -0.976811927442034     
 -0.465315845057412       -1.23488811286532        1.00903997134057     
  -1.42579473408676       0.461805055690151      -0.472321030293788     
 -0.853973746376646       -1.62934349601245        1.05466470166791     
 -0.496958155442500       0.124683960203223       0.611525581839646     
  0.520487342953304       0.335882942303975       0.205276249049933     
  0.488406613486351      -0.644847374121182        1.08472644916537     
  0.804792773210199       0.920186313949685      -2.971074967714114E-002
  0.437002563722220        1.35589797950877        1.15256974856847     
 -0.845083859727538      -0.677913503518495       -1.08025020513298     
 -0.115407920394195       -2.16166708241216       0.212618051658333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.5545082543867       -42.0338181807107       -47.4799731234803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6722295826349        11.7255281602547       2.743292628221103E-002
**************************************************
     Configuration num.    549
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.933591660132306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94540110161290      -0.283292488740968      -1.140407886960330E-003
  3.103630564292216E-013   7.93492658290529      -9.823513126110267E-002
 -6.091695935347376E-012  9.603959416729076E-012   7.90675483217908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65438778359401        1.68543369499574        7.62241587704500     
   2.07308512513086        1.69651203852712        3.92769216968026     
   5.97165841873092        5.51121286952354        7.75676938006706     
   1.52845555955929        5.69166657119683        3.87771874189901     
   1.90354897975784        5.95439593024110       6.400334667416703E-002
   5.53901947100987        5.80133930935680        3.85454897744744     
   1.67199343169059        1.80524010679706       6.727762675892326E-002
   6.05423455892297        1.78859994584182        3.80949653433736     
   3.89607007347537      -5.738657523383149E-002   5.94334220348006     
   7.91747194304051      -0.257409371164592        2.01801053020919     
   7.83330840720988      -0.193439269546143        6.00626321777279     
   3.98060327953491      -2.783868467886876E-002   1.94490009604502     
   3.79373875538803        3.72789433161313        5.92834492474684     
   7.83393157064294        3.59786664747492        1.94905697618719     
  3.584633923845893E-002   3.90365729661716        5.87851026659915     
   3.96183803548755        3.89781653775633        1.95024144332226     
   3.69790295307117      -2.831320637488930E-002  1.247422659421529E-002
   7.56099214498351      -0.249453649349937        4.06859734596061     
  0.133965053961277        7.82261549269906      -8.520380916522163E-002
   4.19388759538594       9.709632669256181E-002   3.93994746940727     
   5.83307611068629        7.53860421504739        6.19803780700141     
   2.01327188329295      -4.476206928419255E-002   2.15658694343762     
   1.86082247037389       0.298995838781703        5.78113747382878     
   6.03162621079153       6.413563063502520E-002   1.61994620432756     
   7.62547975086483        3.99488844143602       1.248957820067511E-002
   3.19131705809670        4.00153706304502        3.87535548778349     
   4.41633438403284        3.73982766222615      -2.341667867617381E-002
  0.435263563072322        3.49075804500194        4.02438718292286     
   1.86241199028041        3.80110474291981        6.38810918257209     
   5.97910894345601        3.86500314917678        2.41096047433037     
   5.95565446047284        4.01866325742206        5.39610015007064     
   2.06893445131147        3.72182171590436        1.56695061929687     
   7.77716964776430        1.75704012445385        6.04777587100090     
   4.21190298608709        1.97396437164856        1.93520503591945     
   7.87814141767266        5.68102356850747        5.70981457979580     
   3.89829642252238        5.92348640106497        1.63604547194738     
   3.43984289351939        5.74456212918883        5.94630485710315     
   7.80979973436529        5.61318507433120        1.84241233754245     
  0.201245924732222        1.96426103687927        2.17365267294155     
   4.18712597708564        1.94528128342766        5.63781277644287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.296989685612     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.853114402746766       0.306688753326918        1.09134894788354     
  0.151337183933061       0.885707864062137      -0.629387693213873     
 -0.410989099037626        1.73727377808609      -0.187957884901193     
  0.699792637084012        1.01479954665928      -8.309496348311016E-002
 -5.789028835785398E-002 -0.449975072575802      -0.367422654903852     
  0.518158159416586       0.466849576514548       0.528730490531524     
  0.925742599453987       0.388309130645215      -7.455630866071476E-002
 -6.498385098654488E-002  0.157280028719112       0.261793442014659     
 -0.780162610035738       -1.01149956155885      -0.498393392098710     
 -0.667001276362155      -0.645113985041486      -4.010290245483923E-002
 -0.269689770196743       -1.50386594619027       -1.06208427256390     
  0.651382911277223      -1.037984457016323E-002 -2.969599516517130E-002
  5.151228621522157E-002   3.23747426229361      -0.843664610383277     
  0.952874943536905       0.626868935441401       0.459916846335735     
  -1.66208562313435        1.60874116407212       0.907987423625402     
 -0.585205258424740      -0.368381613725947      -9.986384388929688E-002
 -0.369693627223707       0.607089908069192      -0.526967046966506     
  0.136114162157456      -0.101054139272135       -1.18894583322219     
  0.371371076046927       0.163781908190088       0.792918395958584     
 -0.198163536639328       -1.02354423454534      -0.203444229725752     
  4.618444237738330E-002 -0.121003785963621      -0.477339069454644     
 -0.453913547971600      -0.320840687080438       0.180107189675572     
  0.570716392681785      -0.439129721005386       0.476545115227627     
 -0.773627739251557      -0.407592144795108       0.496415215151493     
  0.840405242919690       -1.85997059355090      -0.768285828687435     
   1.86316638012370      -0.556923525153982       0.413798791989363     
 -0.604063254522456      -0.115908266801287      -0.610950804666381     
 -0.974501105732634        1.03337252844707      -0.612294964708520     
  0.902115682119239      -0.635654095992626       0.142951096279367     
 -0.597047488414115      -9.983357372454106E-002 -0.547979779591213     
 -0.552484720564136      -0.957409909016761       0.820653008610938     
 -0.765924587063577       0.675504513637431      -0.358689051713292     
 -0.797929837610760      -0.931276050664252       0.714266506828657     
 -0.537845873190008      -0.586395093207130       0.455410428924776     
  0.573441118636221       7.074734053502771E-002  0.290652028010096     
  0.497967240036485      -0.652810482735652        1.00668137204520     
  0.852410416350825        1.07561390119899      -0.168252961079400     
  0.441382336310661        1.02327788539077       0.917390827386776     
 -0.609430498539099      -0.578976727594566       -1.01513441542518     
 -0.162038254031125       -1.70076862720630       0.441043048225095     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.7548979063581       -46.1027841755721       -55.5942108575826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.4751363842296        7.43505610372634      -0.588902124814359     
**************************************************
     Configuration num.    550
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.933591660132306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73938897254678       7.277173340424234E-003 -0.200252433349160     
 -5.285264179804049E-013   7.90957588586668       0.149271659817121     
 -6.709975800492855E-012  9.486186794898485E-012   7.96946741876383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90295805248356        1.92581920579513       0.153615080981004     
   1.87994323258514        2.20755594221908        4.02942671291979     
   5.88166465009490        6.15822763023869        7.89343751246452     
   2.26113326547476        5.99990688575846        4.12697658857320     
   2.12468655668074        5.79889094866741        8.01821298298420     
   6.01062465435252        5.79106199707178        4.05174110829083     
   2.22842278350659        2.01471356654864        7.90104953310882     
   5.74260475261716        1.80310930216103        3.97299272151051     
   3.98747354380738       0.160393908417007        5.91727993294035     
   7.68970340054164       1.497979065177086E-002   1.87434201722969     
  9.393325766688065E-002  0.220602458007819        6.07416718366364     
   3.85407818978341        7.86178805061277        2.13824881868385     
   4.07942753395680        4.05530709026979        6.03846710381002     
   7.59341182343620        3.90249167998716        1.85557738497455     
   7.67208893870025        3.92235961813679        5.97602255568626     
   3.80632887567353        3.93213619944002        2.12684412931035     
   3.82675427952671       0.197800812254524        7.86942764583827     
  0.180492011658809       0.250392608433602        4.09355551855146     
  0.217832326986545       5.677326566879876E-002  5.883583224937600E-002
   4.05924809927890        7.57154608410663        4.09928205053193     
   5.93610104557374       0.343679637582663        6.16537604213977     
   1.93082344352864        7.38442936720058        2.14479459922114     
   2.05917542102648        7.71279664633856        5.98752747545984     
   5.82997780780091       0.315546736257046        1.86599823767434     
   7.64581774118009        3.94250613911175      -3.157971427450844E-002
   3.83937159657346        4.18898836953605        4.01985095672592     
   4.25275245611624        3.79200479912454       5.801230837418971E-002
  5.194884805151075E-002   3.82820349522114        4.20360033736842     
   1.96740946085645        4.25085467086859        5.99962191303291     
   5.82175438293926        3.68731992430436        2.07467099215475     
   5.85591671811407        3.18576735928499        5.88439881737893     
   1.88270998591612        4.13813370119710        2.21193159241146     
  0.513656154177137        2.10689170504414        5.99121942486030     
   3.47003572277066        1.89787524561190        2.24233528083692     
   7.53316124279361        6.08785469332214        6.09271929892994     
   4.26973905528417        5.87709284951861        2.00700469197022     
   4.24709907018739        6.01231609909569        6.18496405718838     
   7.29777115868262        5.88841326563387        1.93735336445510     
  0.389804501777414        1.91263481804044        2.10242810446716     
   3.67401220013249        2.11477697625832        5.65063766961233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.980384285722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.812861245432269E-002  0.593158782061661      -0.893131920455179     
 -5.528377059971600E-002 -8.709673483264761E-002  2.674627207795564E-002
  0.261028071652638      -0.188421869657003       0.893398490126345     
  -1.41891732571080      -0.259271377114531       0.468360570546340     
 -0.486089554226945       0.841672707893803      -8.107778797754590E-002
 -0.347090777421369       0.288306298079960      -0.346871443687211     
 -0.772634329136140       1.379770314837872E-002  0.263483995051131     
  0.123301388414973       0.280959901673788      -0.547083877903960     
 -0.434894346840581       -1.20102978142304      -0.357365687439478     
   2.90105948627040      -0.736853788359600       0.151476229017287     
  0.829211462139452       -1.89786687413785      -0.146128350881269     
 -1.754271940425920E-002  3.226045173025736E-002 -0.156660088745751     
  -1.21076016084624       -1.79451724173564      -0.651269377950216     
   3.76280311145565        1.02792608417997        1.39903322052487     
   1.20867228581590       0.915791991812438      -0.206321685439078     
   1.75469744338515      -0.335628558098569       -1.15106726536592     
  0.168503066028310       6.770988094491158E-002   1.19233746016945     
  -1.23484154255770      -0.806573287433553      -0.773752510818932     
 -0.150958092912216       0.206489318445653       0.650833199343614     
  0.739706458827982       0.812865773154445      -0.255021579679047     
 -0.753454499862465       0.479846264920710      -0.584060183302776     
  0.261311933839092       0.283230523138935      -9.077693094417243E-002
 -6.888292870198336E-002  0.312784991982060       0.349409672094729     
  -1.35886872008605      -0.210483926307829       0.426295162458422     
  1.591054317250198E-002  3.010536495793383E-002 -0.623852733787577     
  0.605562004283181      -8.969311120734680E-002  0.994052112332863     
  -1.11362894049726       0.164309969678333      -8.392204807554056E-002
 -0.934789397720222       0.856543299332464      -0.844193129949759     
  0.664594483997425       0.522260657123409       0.917670333304711     
  -2.61318782603645      -0.867743166072241       0.833609131603517     
  0.383579114545103        1.66003447489460       0.490207831655921     
 -0.277347002206137       0.283388273417775      -0.878609263831361     
 -0.298840432186825       -1.05080529992533        1.28346120694744     
  0.718800197195428       0.315971360770854      -0.515037605470791     
 -0.101956837685942      -0.873302089069347      -0.560920797558448     
 -0.412711496144033       0.339366274310716      -0.643401865675902     
 -0.257656564127746       4.802393672802829E-002 -3.519474175484612E-002
  0.362841023718294       0.312442214898316       0.242221445741254     
 -0.484761124493807       0.600800852459561      -0.802885259975322     
  0.124853360725666      -0.890349596837258       0.645313235281107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.44513426819874       -42.9346419898695       -28.7233835621300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.27830808457384       -12.1970161442946        14.8773683483863     
**************************************************
     Configuration num.    551
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.933591660132306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75357398208064       2.260086636378119E-002 -0.184290585623973     
 -5.185435535307223E-013   7.90093089880307       0.138451166540024     
 -6.707772993747605E-012  9.482037952283895E-012   7.96735933868387     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91293561746356        1.95125163769323       0.145781998765906     
   1.87830457689045        2.21229406484944        4.02991968094120     
   5.89851201636282        6.17406306204841        7.87633234455807     
   2.26297947642976        5.98646748973143        4.11942968019981     
   2.12743951827624        5.79068336657786       5.301724180459361E-002
   6.01185890307151        5.77371290870145        4.04972104649506     
   2.24620002924023        1.98484455427555        7.91442192089109     
   5.72284620967919        1.81294927571907        4.00289599971127     
   4.00170174112337       0.159472970327149        5.90974188941231     
   7.72555437707637       2.298780650671042E-002   1.89194937201499     
  0.114222499884908       0.250152508514974        6.06587023938311     
   3.87831980438003        7.87671243691069        2.13723494098022     
   4.12606868157171        4.05232275776614        6.04938921089395     
   7.62413747340784        3.92233950776576        1.84133765976194     
   7.69867182115603        3.94861367308648        5.99994917090010     
   3.81240020457168        3.94426789836354        2.13770105249804     
   3.83035646707039       0.241403036138515        7.87037059380133     
  0.155797778267298       0.261620328887132        4.10945168274018     
  0.182382216446619       7.128851469972138E-002  9.046862384504099E-002
   4.05662097772632        7.54922843734474        4.09164562574328     
   5.91809060054842       0.384096844759868        6.16085960414653     
   1.95514644651898        7.45232413892645        2.14012074606606     
   2.05641610685233        7.67232515882055        5.98110998992608     
   5.83308644875255       0.290593793832770        1.85066516723575     
   7.61397276013946        3.95213076658595       1.389867306900618E-002
   3.87222925847709        4.21777703481703        4.06162904481668     
   4.23826675130647        3.81102441010724       0.113583867148684     
  7.768733288509655E-002   3.80109365478439        4.22131201827633     
   1.98911207180776        4.27070108959915        5.98865681447872     
   5.83444349256693        3.66254293004802        2.12998902148203     
   5.85070687579342        3.19398876252291        5.89541124371235     
   1.86652806955118        4.11436974014257        2.22472526004326     
  0.531843098859883        2.08381152512432        5.97889774651382     
   3.43782559194964        1.90370759182653        2.23384188901769     
   7.51015861821207        6.11286275991592        6.08362030965946     
   4.30443782207568        5.92105482194057        1.98578104053141     
   4.27055048542108        6.02080751640514        6.12505404025759     
   7.38210294931106        5.90952231199822        1.95687827639255     
  0.330252537951454        1.91771487602032        2.06945399589631     
   3.68622599094610        2.07842324244723        5.65688617046668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.992899929624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.967590536040377E-002  0.364720899968770      -0.549481935155097     
 -1.831797371364311E-002 -0.143648151270129      -0.116235593174179     
  0.165182063951124      -6.440053476146468E-002  0.986039473677342     
  -1.45430495003716      -0.192353886253363       0.418067572713251     
 -0.361514800784193       0.861773050120639      -0.127333657001652     
 -0.271301135682924       0.316750826348784      -0.408146746928540     
 -0.888093574534946       0.245475728751575       0.241946108034116     
  0.283415692229642       0.241568215963154      -0.863958211193644     
 -0.696127951284766       -1.49029249972889      -0.214982615096087     
   1.97378663706111      -0.344133257076653       0.269322977921706     
 -4.303171279227922E-002  -2.66589249283598       0.209460234445976     
 -0.113087274672395      -8.566719612190085E-002 -0.118973591403837     
  -1.95177182710197       -1.47973720337735      -0.474297352989700     
   2.82183981221335       0.775771240137862        2.56232444643482     
   1.10472338845083       0.436936526124707      -0.252771864616868     
   1.74198762658694      -0.270168766080510      -0.941654252399209     
  0.314987650079958      -0.174608067758792        1.05467955517298     
  -1.07616351926469      -0.778981621192527      -0.923837240086289     
 -2.022030766921543E-002  0.118964785437060       6.380441754376837E-003
  0.798585461930254       0.979103238725368      -0.384758798171363     
  0.102644468361702       0.394944855815106      -0.500604788399434     
  0.112078871779399       7.812423610585882E-002 -5.206345054000257E-002
  3.358954012179420E-003  0.346668983624683       0.445382522569356     
 -0.720603548284149      -6.612981693703798E-002  0.440425538229716     
  0.144873603072613       0.203694981654955       -1.91161342885945     
  0.656557305342496      -0.259882638028036       0.376146941944322     
  -1.06841407429802       0.182070316168157      -0.445586645266301     
  -1.05598351396646        1.04391783934314      -0.741226601784353     
  0.454938704389144       0.378368044209511        1.05525089451930     
  -1.90447349064214      -0.583386651205351       0.741107167887415     
   1.10090310060231        1.64587444902495       0.522344187471671     
 -5.021003769190175E-002  0.472101061971965      -0.915000348141060     
 -0.246807908860228       2.098204880814390E-002   1.55985422462827     
  0.902462998519934       0.544341264860781      -0.368551623708670     
  6.857842336390159E-002  -1.02407483861002      -0.504498431348634     
 -0.524423882068591      -0.264053697037401      -0.540729462865184     
 -0.148106793534479      -0.181282884331600       0.328345299771115     
  0.183738746198184       5.639078883911283E-003  0.154289050346936     
 -0.193434349615254       0.659449373878911      -0.566908718776100     
 -2.451266294067025E-002 -0.247708580491047       0.544653782429849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2182444727564       -37.9370409300938       -28.8555253050520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.94643550600343       -10.7488022433963        11.4539950728623     
**************************************************
     Configuration num.    552
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.933591660132306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71584572089935      -7.311919504595646E-002 -0.323905838217401     
 -9.554511845678180E-013   7.99987645737580      -7.189555361264126E-002
 -7.249373388707385E-012  8.250245708672365E-012   7.89076518012493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15283936204786        2.34693127558058      -0.195780795709167     
   2.26927713620850        1.98573899489827        3.96897012377309     
   6.10275373357121        6.22569215919713      -0.165677476850997     
   2.45878301624333        5.83049316051686        3.89304276636155     
   2.19778021749739        6.05033679988098        7.65447335094728     
   6.35411169865645        5.73768950452806        3.21257200805833     
   2.30185660370576        1.93345062357084       0.127028856532906     
   5.99605684849419        2.03764537652647        3.67094464460363     
   4.31208638471270        7.90356939342187        5.65656724866741     
  0.385131732657865       0.184719005602084        1.89829392189791     
  0.287820900934945        7.97001822548753        5.83421644645030     
   4.26624966626823        7.94338110165687        1.61692516405348     
   4.18834252807869        3.85671081874516        5.78058945257376     
  0.459065801920729        4.15829435202621        1.95040030343263     
  0.341159346132341        4.06057824487705        5.94443399416978     
   4.26139088754336        3.90926213459446        1.70945028712284     
   4.53477145558460       0.265310589246653      -0.116538302075435     
  0.350218146426801       0.286143357699345        3.90437750825597     
  0.244467402082879        7.70035185563461        7.74928411995358     
   3.92745837888252        7.66310476236479        3.65619006006850     
   6.16864780532188        7.83929382589418        5.32235475215115     
   2.28805327437871       1.257961130659002E-002   1.70649917574547     
   2.29802631473620        7.86442708011459        5.87517414993209     
   6.20095207152256        7.83302907812133        1.99986398194562     
  0.777658014101538        4.34683287829857       4.848383557563748E-002
   4.34423444147705        3.81831110815400        3.82808059997678     
   3.87862103020132        3.72693058127335      -0.167794619271244     
   7.68504048488169        3.87555862296093        3.71108751604523     
   2.31878538957423        3.91437478404014        5.58755616824446     
   6.32285480876052        4.04554191820619        1.44967213603403     
   6.15222697857809        4.06231346558286        6.12529532832284     
   2.37860814117078        3.76113007162051        2.13976605037287     
  0.184040431166974        1.98815663052472        6.34686973014086     
   4.29239921176435        1.86784652456195        1.76856126991442     
  0.572702404478309        5.91506282395169        5.42418209761313     
   4.05666726133937        5.99839973328792        1.45749871786845     
   4.09773139074569        5.87392196769799        5.82763225924239     
  0.320240907561212        6.11217778647801        2.17116616593577     
  0.266264297442322        2.17605400933851        2.00182154132508     
   4.08512698252952        1.84206877941934        5.63470634674254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.445466547761     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.388589043247336E-002  -1.81902288205056       0.130773040510414     
 -0.292373076379065      -0.521901900709432      -0.292666897567137     
 -0.367671677075972       -1.16903384112585      -0.676745746630505     
 -0.262138167505003       0.230303122735944      -0.455293031716607     
   1.23191318892206       0.814882592577884      -0.156540822716944     
  -2.21482053063050        1.30265762922486        3.12299725343265     
 -0.430182708375882       0.119277808503884      -0.977685717564275     
  0.860554761657108      -0.958204470417595       5.812108133404161E-002
  -1.27777542604935      -0.674323335455280      -0.443332317079833     
 -0.299045686852870       -1.20034113412696        1.65761726994265     
   1.31078338002626       0.192924009938055       -1.38595975318745     
 -0.955653206343302      -0.664258926181812        3.40611531346002     
   1.05174041987363        1.13162307611620       0.337494481010353     
   1.63113445737120       -1.32322858567755       0.195049583129392     
  0.538459848077520      -0.544695876314954       0.503938730000549     
 -0.259655106743581       0.830218080026134       0.809191156184232     
  0.472709736020434      -0.248430400292202       -2.69338587146285     
  0.950635616796005       0.534237851644267       0.463081870693139     
  0.105320486104660       0.348039937491932       0.689274598364139     
  0.698258889734628       0.850572126244036       0.327943280033762     
 -0.724062016628643      -8.384854705404002E-002  0.654128684508226     
  0.462867834132240       0.309224715593623      -0.570503600910515     
 -0.122162467298668       0.634885939175332       0.274805464694342     
  -1.29936284347153       0.633764959235143       -1.25806211614387     
 -0.930536583904833       -1.14267882371554      -0.605909354770935     
  0.603983205715893       0.606534757273734      -0.926215670356553     
  0.490538811102545       0.247814375598872      -0.281570500478384     
  0.466252838198326       -1.24694091729317      -0.680588930962040     
  -1.82825060093528      -0.412469076287772      -8.699212168534648E-002
  -2.95895022969601       0.641661027256624      -0.191516917711628     
 -1.490505277383372E-002  0.445211002005044      -0.803182352988287     
 -0.423617611602241       0.406129448379015       0.282572644449529     
  0.490791316020703       2.241153936389994E-002 -0.430969054535200     
  0.408269940882698        1.59140198424028       0.830829913209958     
 -0.758925024873885        1.41768352535771       0.704239583659427     
  0.635555820296614       -1.43392431701988       0.113048721343835     
  0.351062317724849       0.136587181845660       0.461622258914704     
   1.84201566523022       0.269467972738086       -1.31204265381254     
  0.113379236638548      -0.908315479427478      -0.698289776850524     
  0.697320573783204       0.640989202888824      -9.786638835342365E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0915050195774       -18.1248987183472       -10.5494088256013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2492038202801       -1.79898995927303        14.7856227524501     
**************************************************
     Configuration num.    553
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.963320186046294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71656710668402      -7.720285718481121E-002 -0.324310865482513     
 -9.587169290493900E-013   8.00454739531754      -6.994745988940620E-002
 -7.251126799459339E-012  8.260912742468260E-012   7.89543462158981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17869040284157        2.35212685250869      -0.217564515337614     
   2.29340309879117        1.96488361737695        3.96204819305682     
   6.13378292857004        6.23200259067804      -0.168548503997275     
   2.46325989752868        5.82761207154956        3.89666107108671     
   2.21562493530584        6.04930007693895        7.66759561436144     
   6.36969519307070        5.72129103949214        3.21896277824963     
   2.30031045431607        1.92547908679680       0.137529407878761     
   6.00448884111035        2.03235466410024        3.67180053315002     
   4.28518885035598        7.90262758444459        5.66678617000245     
  0.389150121864817       0.168743876282733        1.93205085495442     
  0.288760972658068        7.96655089900248        5.84095048673606     
   4.28338595289884      -3.923609759001177E-002   1.69551264267089     
   4.19402264191438        3.85984220361501        5.80860522268977     
  0.480579806374108        4.14298476235708        1.92031975962031     
  0.333111485869673        4.04592591471252        5.94307258200402     
   4.26634975255782        3.89909182792835        1.70324019000344     
   4.50781546838463       0.230757017530008      -0.118257278761862     
  0.324007680706346       0.326727913423351        3.91717865495714     
  0.262299557286404        7.73139720510496        7.76550828096412     
   3.95680238706015        7.63635349353248        3.63954377242911     
   6.15900377411448        7.83350536269396        5.34417366198238     
   2.26234385622224      -1.728653388201795E-002   1.68527936632063     
   2.31030439476603        7.91532838065442        5.87349986381560     
   6.21484984903647        7.78824684258498        1.98679050883912     
  0.756294213687379        4.41834660889097       6.294367585943286E-002
   4.32949529519441        3.80352268320393        3.79972982819416     
   3.86816183739482        3.70300193227708      -0.130695125149519     
   7.63219066244005        3.87803825808611        3.69804628353338     
   2.30932493949636        3.91968795541085        5.58212692652541     
   6.29138928147840        4.09905401366625        1.40634076180465     
   6.15734452577750        4.10238832580775        6.09848006710123     
   2.34375345139387        3.80035445198160        2.14741409026740     
  0.158830019989414        1.97162628029336        6.33798204493720     
   4.28859726271240        1.89800493764199        1.74256874680558     
  0.578752192983514        5.94496397049638        5.42636125332262     
   4.05090798670319        6.02354933803600        1.52260486776824     
   4.12278315092180        5.83171339214408        5.88191208617067     
  0.338925805963597        6.10610991057279        2.12121849263904     
  0.246273554693325        2.20335038627124        1.98550806087144     
   4.08071322602475        1.86481791091499        5.63804726397348     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.496457111167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.162988094184586       -1.67825090807833       0.188672302294486     
 -0.292719767743262      -0.297269552832594      -0.204297095964766     
 -0.392577181407546       -1.16222230395661      -0.624114256557111     
 -0.180964996135143       9.507627563807319E-002 -0.502003754949523     
   1.33928905234561        1.05499515806463      -0.164344642009297     
  -2.15324034968326        1.43248631377664        2.84871518828030     
 -0.541634662173620      -3.953895939088459E-002  -1.08396106458781     
  0.785196942465124      -0.894146988603345       0.147731746523566     
 -0.715862183950407      -0.551698775622501      -0.459666759276483     
 -0.534261225544894      -0.809127404759303        1.18465831171646     
   1.04836475607283       0.298871848342157       -1.33310574061828     
  -1.15674349972325       -1.08954520761110        3.24659915649537     
  0.747679233974297       0.998324057542143      -0.231234301318554     
 -5.500954357291198E-002 -0.740690012867128       0.729354205883561     
  0.634307414114456       9.675158783220247E-002  0.295937850083122     
 -0.394523154266982        1.25333475208330        1.44756774219923     
  0.525945371452509      -7.503424910289726E-002  -2.69722445261321     
   1.07197545441660       0.444409416995895       0.427495855002874     
  9.376619808758525E-002  0.238421764252075       0.602857977865139     
  0.566929458206330        1.07725738816805       0.681340488265792     
 -0.650602391455389      -0.103809171375059       0.692407138409791     
   1.20226795577568       0.515780764798202      -0.330440724990075     
 -0.367335006897836       0.388525624384652       0.220111091755010     
  -1.50014857374871       0.887930606240742       -1.24718069817830     
 -0.977900613579582       -1.56411749086403       -1.37673440389490     
  0.558909150801078       0.630757598675166      -0.264382209968108     
  0.331693352479902       0.389660093879161       -1.29242970826157     
  0.913869712495548       -1.39589459654899      -0.318632754288473     
  -1.55351681303533      -0.562382689350011       3.516136213731324E-002
  -2.10548591268276       0.404152914828648      -0.157369867039728     
 -0.146860816041401       2.340977051290880E-002 -0.597901115930388     
  0.481729311915328       0.132404368115142       0.359439513838215     
  0.581065984660028       0.345876740114333      -0.402207045406149     
  0.395341937546294        1.08115409181192       0.898931986137465     
 -0.717680039852112       0.910514077491810       0.683339992233572     
  0.613871326462271       -1.62332079705893      -0.129829467719479     
  0.130784146794904       0.919956250676609       0.275506149680149     
   1.58918613299935       0.314685213579709      -0.784335383138988     
  0.151451005343381       -1.39825052926552      -0.683540921044435     
  0.839307827764043       5.327723882624008E-002 -8.413473520426230E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.71023005257248       -20.6382318980636       -8.09303724880642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6356301515339       -2.06327107549377        15.9828104292400     
**************************************************
     Configuration num.    554
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.963320186046294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74667406940676      -3.099380981450408E-003 -0.197929131570178     
 -2.780699005142755E-013   8.08125065973149       0.126657169804829     
 -7.639423663948605E-012  8.212938059166846E-012   7.72532087357157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95040807551067        3.63674850956245        7.56478675712480     
   2.96677230371188        3.52139065406861        3.96927990134502     
   6.78449104873613        7.74512350145746       3.794851909293938E-002
   3.09276496286566        7.64139368334761        3.82340729089068     
   3.01171684957213        7.65506389514484       0.339955099640349     
   7.12338500057692        7.40186484558104        4.28284132551140     
   3.00639373698931        3.48823492182900       2.181705176754625E-002
   6.96387199509448        3.53707715842400        3.66686413346072     
   4.94470414699220        1.51247460705355        5.74826802752200     
   1.11284699039333        1.56208666698808        2.02883845493859     
   1.04488003921333        1.34166014847585        5.97187265031647     
   5.05420312650845        1.74622228621672        1.82753725456822     
   4.93911265888752        5.57309148225738        5.82264186779743     
   1.22777565173698        5.55846864293465        2.12081739943571     
   1.13518441523518        5.53354407659689        6.05230508943792     
   4.88523412168235        5.57899549424951        1.85349379843806     
   4.77148505478628        1.51417859494887      -2.797323963418743E-002
  0.811184187045423        1.74012713458420        4.02824531805815     
   1.40794501852478        1.37215288906857       6.653852861889001E-002
   5.13838386659785        1.90457381538170        3.81614948842581     
   6.92007480612984        1.64311565243287        5.98049240041392     
   3.09646511017395        1.62724974381691        2.36177574757603     
   2.98200412943424        1.05751892345276        5.56063289631293     
   6.92585119987354        1.51109255489143        1.71501347780585     
  0.530772117563280        5.51713082477752       0.147312214126711     
   4.84078067401030        5.69703133134078        3.84327110394896     
   5.32629502916326        5.37088726711516      -2.179610488273364E-002
   1.69565353333330        5.65515971828334        4.02758416800728     
   3.00775666417835        5.49190675710575        6.15438785122418     
   6.93798029740159        5.16009351336765        2.20800822324354     
   6.81782077480842        5.07287026044964        5.40100039174214     
   3.06024644669412        5.53857500619285        1.52561169157724     
   1.03924280704212        3.33210176487989        6.08034158451912     
   4.87613511420863        3.63127196125623        1.87555822552574     
   1.06618566657784        7.54368094325903        6.42436696947150     
   5.03421798831470        7.76113898864982        1.88399759988293     
   5.22514921731525        7.51938090963993        5.84231039853880     
  0.905913466492805        7.58804317077449        2.32975079022118     
   1.35929986031270        3.68855284803158        2.09189358952897     
   4.73430491798953        3.33245601109291        5.50767278225342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.293111955976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.165445877554892      -0.875947624327169       0.276410158784420     
  3.200844898782838E-002 -0.288733049852229       1.403499947552617E-002
  0.399829244396000      -0.686048947703558        1.20639434203165     
  0.737113131393488      -0.141883162509579       0.380060613548187     
  0.124105242963852       0.287756394107897       -1.08305633397748     
 -0.588125672243208      -3.487453057331290E-003  -1.91429104547587     
 -9.970797688159036E-002 -0.126361968559031      -3.999493820942429E-002
 -0.273967285502461       -1.32017826407001        1.29339869277719     
  0.203565193289565       -1.36461591686047      -0.830803331841195     
 -1.658589173115109E-002  3.234086544543836E-002  0.876570748113894     
   1.07963721375759        2.24646228751843       -2.20169235741035     
 -0.648715944659873       -2.21558478534275        2.27988227238788     
 -0.293700834010963       -1.14891548196423       -1.36270199507178     
  -2.85893473055421        1.10564967698578      -0.895403674541954     
 -0.830340223278236      -0.689453451691878      -0.655592759925307     
   3.54445324598642      -0.265510979217594        2.05379976365218     
 -0.474834507696443       0.369048008662158      -0.963176830267484     
  0.499032813491084       -1.26245651328872      -0.449585036162067     
  0.134709854836016       0.579137593504228        2.35515447295810     
  0.268435422416451       -1.66275448998917      -0.824087730497355     
  -1.27331652286552      -0.700764240134956       0.354724971023768     
 -0.530699099343576      -0.389579093897179       -1.12168911141285     
  0.596680070041557       0.663385579333024       0.427084950038962     
  0.170312547196453       0.966494589894040      -0.743415342089048     
   1.03567015180629       0.562467107450509       0.985233034061698     
 -0.823149349614274       0.159685429627636      -0.262838504238795     
 -0.528450061834927       0.815735363689639      -0.294888851561907     
 -0.847516401925414      -0.181809970740239       0.194327279238580     
   1.04393817909360       0.432801823153669       0.774494452592999     
  0.554218864140600        2.38473244750894       -1.19882491782221     
   1.04298727321730        1.84630582099680        1.18898282772147     
  -1.16370669077270       0.996324692087026      -0.127391605622075     
   1.27794052234992        1.83741937578534      -2.469902005691555E-002
 -0.230988914520944       0.554949810032350      -0.156907812318468     
 -0.699643522471946       -2.09495383322800      -0.949931223752645     
 -0.476811209569709       -1.48341261139837       0.240175904962171     
 -7.754573917618882E-002  0.222474650748140       0.181265713742856     
  0.741846201678913       0.155700556086162      -0.360737993573366     
 -0.182490132389254       -2.38800835068346      -0.607746539111001     
 -0.399315436135847        3.07425828826019        1.98669366584942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.53744200248303        1.03492143651709        18.7312198666009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.26862032587345       -17.7107995144335        22.3272814419394     
**************************************************
     Configuration num.    555
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.963320186046294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91266476229327      -4.623225630904499E-002 -0.132456359531066     
  6.494119513108295E-014   7.99361897964694      -1.163366035772960E-002
 -8.795918872859740E-012  8.251594392812841E-012   7.81440808360517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96080635787530        4.08354415146700        7.59047607673920     
   2.93426321738943        3.94118264857656        3.96379076720532     
   6.98406711384689       0.302885671481742       4.768914313116695E-003
   3.13757808838727       2.172935837646037E-002   3.41676302072384     
   3.15750107406359       3.922577415201723E-002   7.54008010567186     
   7.11530376490402       0.198834811007589        3.79872476083556     
   3.08490148282710        4.22126275212357        7.62437126762384     
   6.78184480647608        4.23747526696158        3.65806849123594     
   5.04510728182002        1.97748703628179        5.59177481262598     
   1.09084507686987        2.18262647179019        1.76476774820424     
   1.04791939913469        2.08915348551063        5.77866873814376     
   5.11309291452838        2.23402599467037        1.76196661971935     
   5.04864162595447        6.18517144487047        5.56228265840379     
   1.14051905238435        5.90061610820778        1.78814748745860     
   1.21132464464970        6.15659239297655        5.61935153402666     
   5.12645006370380        6.05929731091749        1.60271806615745     
   4.60389540484338        2.17398147064887        7.54436693948097     
  0.799596282724091        2.56930924287848        3.47703626257644     
   1.15871743229407        1.60595598279419        7.57759251743820     
   5.36965297463806        1.89824701017390        3.73168484638340     
   6.92903514456477        2.23504755014420        6.00371603316500     
   3.12880540756280        2.08728596140735        2.28428491411705     
   3.02224233061240        1.89752321131375        5.33259708562686     
   7.07534301487330        2.15507038793761        1.24311617114377     
  0.973813770519938        6.11982049627809        7.53443493098267     
   5.05545399166001        6.09043152270330        3.68498483558780     
   5.20787165866231        5.94679807593932        7.47667668997104     
   1.24543112787682        5.97596780731021        3.64833143795629     
   3.19273608197649        6.29604264701977        5.88188422297443     
   7.07814521949910        6.12813899222915        1.51454198608607     
   6.98468826683683        6.01226164972399        5.35654580192952     
   3.15125851487732        6.09691553771980        1.72378816192578     
   1.29159313497498        4.09163119150499        5.87165602115937     
   5.24477307527106        4.12931227870658        1.78033458496629     
   1.17081369682719       3.271940848714059E-002   5.36909500252242     
   4.85604839556646       0.216201464945482        1.50333813899682     
   5.02845554808914       0.181882819391371        5.81731944071183     
  0.961448543481901       0.198218134065476        2.21807076372552     
   1.13447518804782        4.02922097044418        1.23160689890580     
   4.86486880684027        4.05476436001438        5.51897889524786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.575387311033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112416014677289       0.837971932813090      -0.915982085543592     
  0.267995418939135       0.252733422547264      -0.579256379378610     
 -2.360468726325031E-002  -1.93828983770514       -1.05638907175739     
 -0.196751503013888      -4.000495055276126E-002  0.835940759140270     
 -0.492850610141635       0.658368776190171       0.349229244467711     
  0.216831891288095      -0.660911954757443      -0.463257148626831     
  0.572292692298535      -0.222780025681268      -0.474131489012992     
  0.704450020232833      -0.320164059515801       0.712906311821055     
  -1.38434172366051        3.20407294947536        1.39314121898061     
   1.34945440474245       -2.13848633101246       -2.61387877888312     
  0.475882827874107      -0.194650793919484       -1.72264468700154     
  -1.51452759258701       -2.39350272321380      -0.318006088101993     
   1.15532874933280      -0.478429204224509       0.982178659275804     
 -0.576466378109752        1.89624688653492       -1.75891929356993     
  -1.28664694248451       -1.34924573730483       0.340363791861677     
 -0.493274528843138        1.04814810271884        1.21290588738914     
  0.183765863119288       0.651739630365547       0.938708016125159     
 -0.815371391419166       0.814926385458303        4.05891050014911     
  0.972114918308387       0.336148460939019        1.50831601455609     
  0.643932828850293       0.638221312387637       -1.65103785133763     
  0.907342478665692      -0.567045400725719      -0.719623614047261     
 -0.462913958707268        1.11353396297882       -1.09597873847961     
 -3.231110242263534E-002  8.558839520481216E-002  6.913179547649445E-002
 -0.770344125066085       0.747185185073874        1.11821034858506     
  0.431113780559284       0.815840990036606       0.555413986403230     
 -0.383352325347614       0.534451207872208       -2.00322139625901     
 -0.238536341311141       0.148392072453348       0.732409240308595     
 -3.266048425129518E-002 -0.598361717157626        1.18847962677690     
  -2.15239964153865      -0.683442537078164      -0.295758612799719     
  0.664415326994406      -9.055630507968800E-002  0.794902724983807     
   1.59178113543035       6.078881312505570E-002 -0.146894610488149     
 -0.829445152634625      -0.346557248056871      -0.581524806549473     
 -0.151847907384534      -0.336452276067283      -0.151729825006940     
 -0.216279615265828       0.406916921872545      -0.228650618951572     
 -0.449682127660044        1.49364368633585       0.202334946110974     
  0.874835603037752       -1.01128621743535       0.246278284263311     
  0.824718992346515       -3.05429079713274      -2.210326410908567E-002
  0.129456883060998      -6.483890091620531E-002 -0.622397922553422     
  0.276830437886495       0.287882670046432       0.447191204567910     
  0.141898109776038       0.452599099413284      -0.274321128819041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7296941611476       -21.9232957106095       -3.20165921411182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.823361996302006        10.0523703862424        5.28109191445834     
**************************************************
     Configuration num.    556
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.963320186046294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91217305848224      -5.779626625218937E-002 -0.120555993937748     
  6.170424138299147E-014   8.00100517002105      -1.288509365753380E-002
 -8.783958547100625E-012  8.261887579207347E-012   7.81789168038691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96275500030939        4.07268426298975        7.59720824699388     
   2.93918458876119        3.94293809198925        3.95709085440112     
   6.99735262082031       0.295753251988539       7.103983745421123E-003
   3.13238169918412       2.623255684100237E-002   3.42343722017039     
   3.14276043732911       3.321525957491010E-002   7.52909732693731     
   7.11104379047261       0.195260862404553        3.79627052869202     
   3.09612070301449        4.23127056853851        7.64110891467613     
   6.76056341340131        4.20437796929230        3.67573702771714     
   5.04957241433140        1.97498571990229        5.58262254374899     
   1.10284784625294        2.19169169435749        1.76678114180226     
   1.04809877862468        2.09188595668660        5.78827124499060     
   5.13694181717689        2.21174596230297        1.76423092407593     
   5.06540405346379        6.19797789042281        5.59423009985252     
   1.12580803166376        5.89450838219494        1.80132305570359     
   1.19882879599610        6.18572683499950        5.63155144648711     
   5.11900661201962        6.07948652633250        1.57576519590325     
   4.53354799826823        2.15640839726172        7.52029394216015     
  0.764289458502119        2.61680735040227        3.48753296920923     
   1.20637634400822        1.63228861659008        7.54783972816726     
   5.40967341988424        1.94227594851257        3.76606230887190     
   6.88668190664418        2.25949900665333        6.01364575581479     
   3.09107602105814        2.11466288953167        2.25470742041259     
   3.02998741704122        1.94308335594782        5.31149447951387     
   7.12029816025112        2.13601094431928        1.27160129402920     
  0.986511307604046        6.11403140441269        7.52233852281420     
   5.06191555221215        6.17254232914751        3.69996209281437     
   5.23472144557448        5.97186511846027        7.47514811454257     
   1.26532263238677        6.03172610231870        3.65483156940849     
   3.12581307368591        6.22679773828910        5.92299782864124     
   7.12998752775205        6.15543118293861        1.52354654862163     
   6.94412412545968        6.01541388492695        5.35946349543276     
   3.11413856003699        6.08081486892464        1.72148364698580     
   1.28799016789391        4.09952590091449        5.86537764540516     
   5.19075019543446        4.09363569404770        1.81753064406661     
   1.10329210149517       1.044201906494751E-002   5.40510565684104     
   4.83172818724142       0.165355838810693        1.47275079997538     
   5.06695418511775       0.115101206074305        5.81116359982146     
  0.994209000964433       0.204591624300679        2.15997881866101     
   1.21275115790058        4.06403011196238        1.24105300970575     
   4.84013434399279        4.07200190824789        5.53803168444894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.538719563250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.246146401200909       0.869769818229614      -0.683670491186050     
  0.196720233016621       0.487614537142724      -0.594951031012838     
  4.751732048705799E-002  -1.84641114855878       -1.04998577644502     
 -0.156912704741640      -2.879343175220421E-002  0.581894457292295     
 -0.448522712988244       0.576261175853096       0.409826347493478     
  0.204813666351454      -0.701276630820240      -0.610800993162206     
  0.638223528678658      -0.282593348006236      -0.670828807801609     
  0.572379977566907      -2.885182157384633E-002  0.686432849358678     
  -2.10690460199716        2.06894061660402        2.34270880093076     
   1.59154599237696       -1.63862386896175       -2.29623227355881     
  0.414316367194371       0.333906521715024       -2.61294600984806     
  -1.85715239262451       -2.55451561476582      -0.439446432895963     
 -0.285068694185350       -1.00125336534432       0.282886400925235     
 -0.105724419069511        2.13801468814956       -1.60645598931128     
  -1.34873307422728       -2.38742568453191       0.153656417319270     
 -0.261256173029737       0.640866949508416        1.73878761364933     
  0.649287139609837       0.553974975320030        1.15589137985637     
 -0.560617377949651       0.464397600271184        3.35353786503961     
  0.668038156014573       0.171308814040808        2.42150501081105     
  0.590665536442735       0.412496842446468       -2.65357663445110     
   1.72300170471509      -0.544980057590986      -0.455539715440811     
  0.136297052491700       0.652472947183214      -0.821159357028878     
 -0.335730174410288      -0.413946111294265       6.089179363272063E-002
  -1.43086545978864       0.867943434312890       0.822540302891105     
  0.100904944698361       0.811390629042410       0.831709641967407     
 -0.445421315217879       0.365406534068796       -1.95756066653000     
 -0.245815542122100      -6.055395280662522E-004  0.993588540870375     
 -0.162205072745701      -0.668120542711618        1.09927346018381     
 -0.513413534270699      -0.343992955052115      -0.406546050526303     
 -0.527785330044374      -0.270025126925310       0.738058575316070     
   2.15771801093875      -6.569765114830901E-002 -0.150817077102067     
 -2.521839169993863E-002 -0.141291675571039      -0.541049934191331     
 -0.328611097994695      -0.491452481402460      -0.134665109142603     
  1.017111802557156E-002   1.22317639310743      -0.363634082152430     
 -0.257163298696670        2.41857235160821       0.128980146765259     
  0.936647261738449      -0.579626954076146       0.337729944111053     
  0.598443084515817      -0.851578789192253      -0.106310375340419     
 -2.846580304245617E-002  0.101457391425594      -0.272998144543666     
 -0.414201327787625      -0.488432332361995       0.573141120040509     
  0.351821596001776       0.163524612116752      -0.284652001024227     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.3139786184514       -21.7628032155248       0.177218152167188     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.685904917138647E-002   10.5640179285019        7.22323266365965     
**************************************************
     Configuration num.    557
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.963320186046294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97710999562303       0.110970696929069       2.696542130994689E-002
 -7.911885907957387E-014   7.63089369852468      -8.838885822333194E-002
 -9.327675369148319E-012  8.244270949506101E-012   7.90868094927596     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98955740275164        4.28875292296576        7.22945614732379     
   3.21980703320715        4.26343813421226        3.43017907752186     
   7.36740733178861       0.511217365235057        7.41114286856063     
   3.15317461574778       0.206388713391423        3.19834937424745     
   3.15451660064515       0.267044223321561        7.37629618705739     
   7.33643057828520       0.653985013886281        3.33923983649931     
   3.05878767752298        4.10834081506113        7.27420228021824     
   7.05427000561785        4.60297571144515        3.48109258553397     
   5.31980547772445        2.32342566810733        5.26842307389990     
   1.18777045802840        2.41977851444702        1.52318288905296     
   1.21935656586595        2.28899306437707        5.37690529073452     
   5.05051053462333        2.37115355765070        1.39354179170415     
   5.23209836168070        6.24117363876631        5.42486487884172     
   1.10646768722210        6.10833327142693        1.49354911834210     
   1.01398891769565        6.16671995920751        5.44929100494446     
   5.16843333520748        6.18260007367593        1.51711338032236     
   4.75384567668698        2.09823892711697        7.37460453045631     
  0.892454911165698        2.22991103571370        3.47898345897793     
   1.32904670565010        2.36679138214168        7.55184365720869     
   5.80115929085676        2.69859287777474        3.48416180601270     
   7.22249527297350        2.32072706216289        5.71889516720329     
   3.13078300118867        2.10294502086453        1.80388963043765     
   3.20305842743866        2.43071940024625        5.10057820931334     
   7.15945972348397        2.36852662999913        1.20592372962462     
  0.665842349635976        5.91156130583575        7.44027898156765     
   4.91289989156377        6.04879989298908        3.46461803669804     
   5.32392535463509        6.20429244147693        7.38498386752147     
   1.23962285091245        6.47537324214078        3.54213762087374     
   3.12549840297312        5.93813647434228        5.69829675515065     
   6.98670518695578        6.23834750861529        1.70233535341264     
   7.24855026730816        6.63584535970496        5.34457128246963     
   3.19960417109909        6.32043476547433        1.33753013054516     
  0.876242546758558        4.15280402735042        5.28118947303844     
   4.95892231639984        4.26015211188369        1.18348466339068     
   1.42306711252028       0.437367093940217        5.68242205231954     
   5.18121615535765       0.435463766786522        1.49788670937921     
   5.35545355022912       0.395358526581847        4.85473350357275     
   1.18841500391693       0.443680773143416        1.52521537711080     
   1.02744261891535        4.25631509989150        1.75913829717069     
   5.27960488098349        4.23150823272167        5.58418227877970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.604044627515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.379596095888040      -0.708352460521383        1.23934972939329     
 -0.317158133559306      -0.262345433672161       0.381182707271176     
 -0.890986008288576       0.621974077350477       0.894757289711517     
  0.191423407100812        1.30798588360400        1.90623988709079     
  0.323021046487802       0.340694560669294       0.472693946470533     
  -1.07637206263660      -0.327143009963065      -9.911462277782507E-002
  0.640265826776849       0.120494140707221      -8.208598945642105E-002
  0.904635496430787      -0.517640230320989       0.232990383740469     
  -1.45431731624266      -0.472669755333505        1.61017975023234     
 -0.672098826147274       -1.40051567442744       0.942450654411488     
 -8.834412847802377E-002  0.437009192455427       1.442144304518764E-002
   1.87972474933872      -0.968836655745267       0.521653479899840     
 -0.684285636988597      -0.542137622427601      -8.146277683825064E-002
 -0.488768764518467       0.769967698725391      -4.124239500327091E-002
   4.43184339065931       -1.43846183935685       0.337642291989964     
  -1.98330707142514      -0.441916945982414       -2.49724839347286     
  0.248980367887062       0.266738478908379      -0.715956744706952     
  0.630222037079230       0.437053400399220       0.253577553639320     
  0.474301034251472       0.217174619129529       -2.14224779565225     
  -1.35823515719532      -0.792203204093713       -2.01834424515154     
 -0.277686631449201      -0.659422229819610       0.330942563110231     
  0.135998560544358        1.43349322360225      -0.120258503890790     
  0.534056132897577       3.054041590499552E-002 -0.112039015884255     
 -0.497941193979116       0.285840547974657      -0.197038685885604     
   1.13731594025224       0.100745114157635       5.620416582424942E-002
 -2.081926794287173E-002  -1.03789389182054      -0.522571881199140     
  0.152374533657250       0.694929027350833       0.155545598471161     
  0.200380399551174      -0.728921041068256       -1.00136059031410     
  9.735586866581671E-002  0.109362016231337      -0.558184387105766     
   3.46271830168724      -3.640911967214957E-002  0.455461323747881     
  -3.45195904285741      -4.398812758802902E-002 -0.647092021239555     
  -1.80071457152622       -1.03810091466412      -0.601621970165206     
  0.293699697327040        2.00308060686799       7.524926651561743E-002
  0.203653683520387       0.365737889527458       0.814789828481757     
 -0.327053232199908      -0.897535037917156       0.141673748870346     
  8.367786011101050E-002  0.730951592092227       0.891272691978739     
  -1.29745000228685        1.84977408844064        1.07936278040933     
 -0.378257525483820      -0.398702172087005      -0.766157143818312     
  0.913016853225871       0.175850684585152      -0.328551535382472     
 -0.271459773972544       0.451037550011724      -0.243941893064265     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.59475156953521        42.6283922351336        4.51323763637723     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.81955483609256      -0.824785380535793        2.83175284165221     
**************************************************
     Configuration num.    558
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.891425579881291E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96902278194994       0.111534624174713       1.864367431326079E-002
 -6.745081235555358E-014   7.61674778439226      -9.781635502181428E-002
 -9.332867255609607E-012  8.251704522992371E-012   7.91319890344816     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99950679243151        4.29126933239838        7.22265678978029     
   3.22144267442804        4.25986705330098        3.42342308623390     
   7.38380413973514       0.515084488511059        7.40591607493382     
   3.12962596772165       0.218584990667112        3.15945484229684     
   3.13064815847444       0.274399742431946        7.38545601768910     
   7.32892449413045       0.645723176903219        3.32171537126457     
   3.06315991189679        4.08034162468094        7.26231607439353     
   7.02274128337654        4.60862640983092        3.45841000505024     
   5.29723097013299        2.30767417725036        5.28390647176067     
   1.19301870353040        2.42413484484206        1.51911387096946     
   1.21900183862048        2.30105921540604        5.35656383744249     
   5.04137179385048        2.38428056947729        1.38439780135159     
   5.24586365247350        6.22408303794677        5.39081889977246     
   1.09520910408838        6.12318748433435        1.47921905724507     
   1.01379747410505        6.14934731499179        5.46706345492513     
   5.16166461516429        6.16617740823847        1.51048910667468     
   4.78005263453202        2.14805807898774        7.34241493934629     
  0.917583116630903        2.21128693291452        3.48942275446095     
   1.37350256220258        2.33882178625050        7.54570089163456     
   5.75555968286725        2.64804580971174        3.41542361160240     
   7.22206986423324        2.30987163226330        5.65238411849173     
   3.17194756123917        2.13968167576217        1.80736855056395     
   3.20261874171086        2.48373605546981        5.13161161168249     
   7.11334835834314        2.38581154330312        1.13873409317758     
  0.723221658264533        5.95241942990767        7.48271590853679     
   4.93451442011134        6.03133304317103        3.49667976762132     
   5.33768317593452        6.16613882225580        7.38120795102124     
   1.23741864739571        6.40668806580252        3.52864596694738     
   3.15910161871712        5.93260157110686        5.63793619518502     
   7.02917911158322        6.22522884155309        1.74097277305634     
   7.20607202149627        6.64473186247565        5.33565149525826     
   3.14143829454985        6.33480625140799        1.32664068114749     
  0.818402015348385        4.17149409901329        5.27376153905844     
   4.94929003951458        4.29673310647370        1.14429044508554     
   1.36006293717147       0.375812644351914        5.68361898230775     
   5.14598153529148       0.435965991880073        1.53612185291863     
   5.41417116267106       0.373212228773472        4.80769925418121     
   1.18766008721036       0.458549376442037        1.44656977738423     
   1.03632477373571        4.28697666485333        1.66603258585356     
   5.28874143823933        4.21943065009402        5.64066483930024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.853583892014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.521400607692063      -0.633314360860476        1.26721272525974     
 -0.360446655944369      -3.312847565377270E-002  0.346541305951617     
  -1.06350519731931       0.737222663599486       0.719506784797876     
  0.288823136258457        1.15417915532452        2.22970284510608     
  0.452024872310925       0.233929133828499       0.233011799775357     
  -1.00990571835863      -0.291352604546165      -1.710454944919540E-002
  0.726029834395130       0.537235027046171      -0.169008862264106     
  0.946411736075017      -0.954249264457308       0.407382412883636     
 -0.848008794121584      -0.327051331368547       0.662746633862746     
 -0.778198111556488      -0.813157130364283       0.637831517589564     
 -0.141879566430300      -0.324378571800221       0.776792760257335     
   2.44885721386513      -0.811021219098463       0.209247736226212     
 -0.870608752094233      -0.612713622577734       0.926564651672951     
 -0.308160807675363       0.528320167048060       0.302624264886536     
   3.44059418023571       -1.58641653480340      -7.095210928956125E-002
  -1.30244634185584       0.132556693602777       -2.18563363215556     
  0.107191089580655      -0.213562843337496      -0.305681821073652     
  0.688745253332291       0.468709104079560      -0.543517875003017     
  0.293984180866870       0.200664964761272       -2.03959917323759     
  -1.37389243692241      -0.305020302264134      -0.971184520258073     
 -0.374919905143857      -0.599189163742081       0.466785934928699     
 -0.873059137149392        1.33863738832121       1.446304247649132E-002
  0.319710811329995      -0.277609013434234      -7.925813469669388E-002
  9.763350572839452E-003  0.293536404290208      -0.101747425250650     
  0.773743951262817      -0.154111522190406      -0.914948753220819     
 -0.241543042163334       -1.16839919434831       -1.47822903999527     
  8.299391236529681E-002  0.997798736780851       0.114244717374667     
  0.175046571817988      -0.499728156780953      -0.798613849184473     
 -0.186914523132403       8.769168271419268E-003 -0.269493548277798     
   1.86467319994745       0.201883960397413       0.152165912472601     
  -1.99006158485243      -0.570879374773042      -0.496572923427032     
 -0.791918052878053       -1.21542255052480      -0.723285859095775     
  0.532477791767413        1.26985499399288       0.117646243168885     
  0.187637582019486      -0.631547454738861       0.985709428409986     
  0.237424340280452        1.15641082621201       3.652288873468330E-002
  0.186350140005422       0.924469323442860       0.502519638863228     
  -1.90511268190478        2.56095870597684       0.934538390230265     
 -0.380504224017564      -0.258041238383018      -0.199111058440167     
  0.924521468033098      -0.762334693831411       3.042563519320802E-002
 -0.414481350868997       0.298041979017276      -0.711976177976382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.69781471925666        49.7425377201823        2.76352404554523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.110995046739306        3.72516757427815        4.24228119283061     
**************************************************
     Configuration num.    559
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.891425579881291E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96296800467856       0.110879956801988       1.060461794023935E-002
 -5.582661854184494E-014   7.60561388659746      -0.108702143040235     
 -9.339000463299920E-012  8.250728091127395E-012   7.91907193777489     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01214008219751        4.29365474020519        7.21950092828188     
   3.22368334241249        4.25918114789503        3.41837035890137     
   7.39917368889867       0.518100655032709        7.40557732012478     
   3.10774779356265       0.232510575620807        3.12817093343379     
   3.10989222218276       0.282077631067405        7.39581570709212     
   7.31949909492320       0.635879589600921        3.30481842225131     
   3.07024239566205        4.05495042546906        7.25176757123609     
   6.99617657261108        4.61340744928242        3.43453255874196     
   5.27277633181585        2.29082505743703        5.30106033404357     
   1.19556836545288        2.42595419839950        1.51797275975473     
   1.21871869696165        2.31146456830014        5.33969752782754     
   5.03902606742548        2.39660046888286        1.37652024119309     
   5.25864960455860        6.20817877408958        5.35752441248886     
   1.08488040396177        6.14082437607499        1.46362639391947     
   1.02154222795768        6.12869209113982        5.48377365171437     
   5.15250741320686        6.15356668822840        1.49908997937463     
   4.80549102126194        2.19224162687947        7.30850203741804     
  0.955283218087353        2.20301840356415        3.49513583591527     
   1.42233153937970        2.32148491151796        7.50984962046554     
   5.68983384878313        2.59104049853947        3.33183496656509     
   7.22007969523784        2.28759840215270        5.59693859540645     
   3.19709294780184        2.20145771626743        1.80489818202772     
   3.20826360841251        2.53588013456916        5.15760682396794     
   7.06557529034532        2.41026673113992        1.07071554876570     
  0.794117895076119        5.99867040814834        7.50661808451423     
   4.95454114957054        5.99703447736088        3.50640437550465     
   5.35370060854203        6.14748095634988        7.37987037072207     
   1.23613418249580        6.32941534606135        3.50631604229978     
   3.18677082295500        5.93075959705468        5.57192327435442     
   7.10007295151340        6.21600832681307        1.78040430907398     
   7.13776940129221        6.64630614023445        5.32246160963019     
   3.07412738300548        6.32939486800099        1.30551899658518     
  0.768606301503377        4.20964081837532        5.26564294754243     
   4.94481763274149        4.32090320558719        1.11930399559459     
   1.30018131478607       0.329565876385057        5.68719383110699     
   5.11864485637603       0.449487284697018        1.58017566883658     
   5.44966482263044       0.385182489968179        4.77520768256598     
   1.18541194337908       0.467393004598292        1.36270804673382     
   1.05443259606817        4.30697749366675        1.57269674517740     
   5.29114305731184        4.21487571526739        5.68691517279180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.656992437682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589907514302403      -0.614596044785715        1.23532431036698     
 -0.435318596316021       4.400594249798225E-002  0.276297558931535     
  -1.26682457112161       0.865364569266349       0.513079647957136     
  0.362237876188769        1.13461756906281        2.32278478090076     
  0.551755425176028       0.180623609617120       2.112482435358966E-002
 -0.873077333673047      -3.812641902842263E-002  0.123734639644360     
  0.793884529360869       0.875913220319965      -0.156471185170658     
  0.994966228579123       -1.54728225402292       0.594136578881642     
 -0.388572335743151      -1.269109537584981E-002 -5.767504652389878E-002
 -0.741501046808999      -0.336867748238437      -0.190750638258090     
 -0.329073748013288      -0.489619011321351        1.62373043790759     
   2.81369549824643      -0.678444300032967      -0.115908581172031     
  -1.34687955267870      -0.384329214789189        1.68499599821199     
  3.795127818678948E-002 -0.112884121595720       0.570786588542109     
   2.08602111185501       -1.65525760247276      -0.505577144211139     
 -0.406420393468427       0.796597843788050       -1.86302230147482     
 -3.311450505550518E-002 -0.658686189523275       9.492856441125201E-002
  0.584845758432499       0.326808062284674       -1.36267689274722     
  1.012151780460963E-003  0.181373294895505       -1.36685033206279     
  -1.08317287340024       0.322159915568407       1.929418295594777E-002
 -0.381806365427306      -0.386624468036752       0.460848419868142     
  -1.65902342151939       0.991256270502956       0.228977674725717     
  7.522295932972864E-002 -0.535063503733093      -0.142420129438473     
  0.494456923222881       0.214754006433245      -2.316592757993147E-002
  0.418355701196251      -0.381707856508448       -1.77334354955486     
 -0.317668619337599      -0.965575201265613       -1.99589848789083     
 -9.186993547423854E-003   1.23205306494044       2.802452859195743E-002
  0.190606019547828      -0.214595506794088      -0.444384317417941     
 -0.556070115582645      -1.501813551112968E-002  1.942917994643086E-002
 -0.318457285393651       0.473424928714891      -0.277405035759828     
  0.331011754182339      -0.973792164251220      -0.303935936876507     
  0.469914385247565       -1.16045407111410      -0.741680541338833     
  0.662243743004964       8.401196145024296E-002  9.781577380471437E-002
  0.150912632415968       -1.34250498801810        1.01320501261496     
  0.812252597950001        2.78303292459677      -0.186001062886950     
  0.243960525985245       0.723687077565650       8.459231317583936E-002
  -2.50775322433304        2.32841159533791       0.834686879181275     
 -0.367465419811722       4.150661675911137E-002  0.374097020136304     
  0.837955445071763       -1.24783237242189       0.362822109991398     
 -0.484809265278088       0.153419456013847       -1.07806020682932     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.00461317323857        58.9105802730860        2.68593061518895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01442782499265        7.53652415291737        4.20076782251635     
**************************************************
     Configuration num.    560
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.891425579881291E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95888757898366       0.109519727943927       4.148083010462740E-003
 -4.444164886145551E-014   7.59722681961462      -0.119798202244287     
 -9.346155906588724E-012  8.257724179186679E-012   7.92597477202475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02939899313530        4.29738303767809        7.22235214079422     
   3.22623002421628        4.25942845427169        3.41341320524318     
   7.40984123951850       0.521936433751655        7.41086525540074     
   3.08653211386408       0.248685254245267        3.10800923545354     
   3.08988431432977       0.291150481160229        7.40775997077455     
   7.31021965043107       0.624699782352647        3.28975841615553     
   3.08183751738694        4.03398524905171        7.24165586790786     
   6.97538615945666        4.61532722972198        3.41311402618511     
   5.24882458881634        2.27386985281567        5.31997607249269     
   1.19654615785123        2.42672320531636        1.51709239872980     
   1.21911403671157        2.32145352327023        5.32804723872059     
   5.04427935621381        2.40615785926633        1.37098042573820     
   5.26715966761520        6.19430810289406        5.33010681448788     
   1.07586728555641        6.16108872967283        1.44902114798813     
   1.03321027057963        6.10361186462898        5.49801274354534     
   5.14297181576795        6.14586141055913        1.48489755140098     
   4.82277939137923        2.22034444177755        7.27667317112745     
   1.00269224348764        2.20029614361522        3.48585902491389     
   1.47186107630177        2.31339691236170        7.45708233120845     
   5.60793533702593        2.53803476952338        3.24982992221124     
   7.21887855331998        2.25989944742072        5.55029558308431     
   3.20035437538076        2.27866372493764        1.80162913324100     
   3.21409715594748        2.58180527806470        5.18086900193389     
   7.02352602388238        2.44108772040415        1.01039068031958     
  0.868967918600411        6.04088593597578        7.50521864072365     
   4.97489258283714        5.94656138551157        3.48461953440359     
   5.36843020662870        6.15013738470999        7.38027636262403     
   1.23806773878886        6.24582766152381        3.48040109547257     
   3.20462400112451        5.92975983101891        5.50533999153712     
   7.16969210199172        6.21615464782353        1.81442009052637     
   7.07841564231869        6.63751014604273        5.30877783767081     
   3.01803302629851        6.30371846697784        1.28082728797740     
  0.726897668183557        4.25382124975486        5.25902019013357     
   4.94269510591232        4.32146234342842        1.10684542561297     
   1.25326926992034       0.324679262775762        5.68924342054501     
   5.09802282074305       0.476147236522353        1.62177279035146     
   5.45277377756003       0.428555344651441        4.76126819650054     
   1.18193478015302       0.472677831179570        1.28403854917176     
   1.07760224222949        4.31324001154473        1.48357381350943     
   5.28714832228627        4.21910610667168        5.71383060466144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.142859642296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.507692864649196      -0.560446168158685        1.09505092517904     
 -0.534251454710610       7.685783143877085E-002  0.184845230163386     
  -1.42333504547384       0.887960764773170       0.231699448883766     
  0.406107478771581        1.06055876290032        2.22150542176382     
  0.616984061328690       9.006862096976942E-002 -0.157715773295063     
 -0.750537921996223       0.296467433780804       0.373797372975087     
  0.836371501569964        1.21579666931870      -2.573575565789279E-002
   1.08692795073607       -2.08264179689088       0.712026482664369     
 -0.136074087498937       0.590631700628586      -0.530873261678978     
 -0.634596752726555      -8.293762053900360E-002  -1.04081277577254     
 -0.523941175954026      -0.431658612037911        2.03493944854550     
   2.48386095132574      -0.700199338626481      -0.640505001264675     
  -2.10246304541788      -9.956347214490108E-002   1.85436610750097     
  0.622399642982649       -1.05404445793005       0.470864952461041     
   1.51791601792572      -0.728818003072112      -0.852835349965980     
  8.026172593660826E-002   1.22210588931274       -1.75680642078003     
 -7.640447352616134E-002 -0.979686129920336       0.451813045589054     
  0.400778656175861       0.171717264344048       -1.70152094551618     
 -0.361155530335759       0.170057084716739      -0.612690411404176     
 -0.515522641004053       0.929616360981158        1.01368122530085     
 -0.389315927244085      -0.103001630411484       0.407979139274455     
  -1.86764838385438       0.535733084778352       0.311446465418446     
 -0.113469876911915      -0.722012502407197      -0.287630031499384     
  0.934766490119815       7.437763379149613E-002  0.115722049289286     
  0.102628912172318      -0.532382365974487       -2.15622468760174     
 -0.303566586219927      -0.470130594061629       -1.74600037700788     
 -4.139942358985347E-002   1.32864965485007      -5.984151515666956E-002
  0.261406268758471       9.633382689011506E-002 -7.272693914864459E-002
 -0.867594506154057       3.919490186866219E-002  0.279515593311618     
  -2.22715029434428       0.644958797804219      -0.641106856462326     
   2.16059274184875      -0.944919929933659      -0.170890436863547     
   1.62213615954303      -0.864594934313077      -0.628890074381513     
  0.597888268318602       -1.20700790252973       5.779749905622911E-002
  0.156713433939342       -1.36799446614820       0.951251833705283     
   1.09696786046501        2.91468653605551      -0.468590129824831     
  0.285752287149121       0.147033701001132      -0.295290331369240     
  -2.78279529109088        1.18636887470139       0.789791530202771     
 -0.328607100760273       0.401577750658336       0.896087283959885     
  0.570806577703626       -1.16183001474832       0.597924993528267     
 -0.373797831832049       1.275785099407271E-002  -1.20818128734632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2998955089510        69.1100045918001        5.03700820665431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.35505743184263        10.5949797005836        3.14333064994902     
**************************************************
     Configuration num.    561
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.891425579881291E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95592471151607       0.108272202176807      -2.044503745358962E-003
 -3.032005804525004E-014   7.59158803833887      -0.131505702224535     
 -9.351281595518667E-012  8.265828198086452E-012   7.93192318287517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04885095752493        4.30154929977589        7.22905163325549     
   3.22798261866615        4.26219160564005        3.40600600783821     
   7.41778091978654       0.528679383177555        7.41571849183717     
   3.06760305886774       0.268155958832331        3.09312574543103     
   3.07257185626365       0.300162188274119        7.41970681379016     
   7.30009586802261       0.613031462047201        3.27827376377624     
   3.09815937322744        4.01817243010796        7.23002477323721     
   6.95923557458042        4.61358682101704        3.39272232766529     
   5.22659052464940        2.26040989571681        5.33623624412854     
   1.19595115664550        2.42703614243880        1.51364553796907     
   1.21914126095093        2.33101450618449        5.31927605147593     
   5.05677613911721        2.41440480612592        1.36428359697738     
   5.27116941166559        6.18215364009612        5.30744966593823     
   1.06968741421544        6.18175113319077        1.43484800920709     
   1.04906541159861        6.07840512868649        5.50846513764555     
   5.13217963972948        6.14256877976472        1.46652218779635     
   4.83820292241714        2.23265476640947        7.24487277126786     
   1.05773217933793        2.20311360586911        3.45186421371830     
   1.51796573813532        2.30844731504847        7.39581712126755     
   5.52013847799038        2.49985223961172        3.17750028132400     
   7.21683658261725        2.23124335521610        5.50851321035936     
   3.18170597984494        2.36558136469586        1.80230117265624     
   3.21679500262255        2.61628562044840        5.20236387555238     
   6.99583062930354        2.47241374673333       0.952778928335438     
  0.945162508793901        6.07523346249429        7.47422334498126     
   4.99031632032437        5.88780089531848        3.43463032866692     
   5.38598283630476        6.17790945494951        7.37636037900307     
   1.24260150877076        6.16475206787155        3.45394709427059     
   3.20759002695380        5.93610277932054        5.44109395949027     
   7.21294407245118        6.22755606784487        1.83752294382423     
   7.05030020523050        6.61614188384029        5.29086430985905     
   2.98364816661769        6.26664652038845        1.24685710946339     
  0.691489786534751        4.28105844855149        5.25584247514698     
   4.94317609292203        4.30135861775077        1.10238248156182     
   1.22248046074586       0.359535918024574        5.68449788207570     
   5.07834225570528       0.499688706027937        1.65587993531667     
   5.41725107957360       0.485821689777844        4.76529183864127     
   1.17168305453905       0.480597923853623        1.21546801467719     
   1.10434571643176        4.30612788758597        1.40468613964605     
   5.28072875516726        4.22781043959074        5.71522736393385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.658175107379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.334765911572575      -0.418138495053838       0.857263941294553     
 -0.664061268508478       7.937279916570794E-002  0.131399975672549     
  -1.54071633709999       0.778743677213016      -0.133756944195366     
  0.397435228394422       0.910174673020613        2.06299984450451     
  0.670830768220227      -1.489161195829366E-002 -0.333773818700539     
 -0.688902665666014       0.628711047702576       0.734576120666089     
  0.824266017451149        1.53444343169525       0.181533915271142     
   1.24924778995109       -2.41688460153738       0.752611966805824     
 -7.398394227250232E-002   1.46992012274638      -0.706393605854449     
 -0.556806337848160       2.688796125973405E-002  -1.74188879174323     
 -0.584882727264854      -0.363892722854780        1.76387413072487     
   1.38323679087956      -0.899284836377836       -1.50492819420305     
  -2.76046811228530       0.111626553390097        1.56187210036773     
   1.19800805885632       -1.91156960468073      -1.909780492310735E-002
   1.44569245326431       0.912443880094511       -1.33438394031365     
  0.203207702889515        1.27392868296209       -1.88158577905792     
 -4.794671478073559E-002  -1.12622079188956       0.780371139664472     
  0.116589536810871       4.237649171959551E-002  -1.15033335489700     
 -0.720027028506555       0.207600522010473      -2.937314450413607E-002
  0.220622805206976        1.34750091906593        2.19598472725858     
 -0.428957381375404       0.130220990223092       0.337699538118636     
  -1.37808587423360      -3.313483725722227E-003  0.153618695396754     
 -0.227409152307801      -0.813014495092531      -0.481851541374159     
   1.26672457387770      -0.105356330222533       0.418706246530219     
 -0.156497161413659      -0.610489143374151       -1.73513711171793     
 -0.273724133143622       0.120635560880738      -0.859741736172244     
 -1.477590731041992E-002   1.23555303173581      -0.146220552395291     
  0.336588851739134       0.328606666772687       0.152561686130530     
 -0.942589769497098       9.683457101639144E-002  0.494232640313939     
  -3.38367369007390       0.611812450378859      -0.925688766327383     
   2.92371556538693      -0.684107815647349      -0.150752501733580     
   2.40020093289002      -0.489913677587803      -0.422507648420955     
  0.482953137066279       -2.07776772919381       5.221912886995890E-002
  0.242386599449409      -0.691780072213955       0.767572208490253     
   1.14640069661259        1.72571573401298      -0.700906024384826     
  0.325849635691350      -0.448220788330726      -0.604535034679562     
  -2.51526739416496      -0.464428949632397       0.602061314251733     
 -0.229510803325514       0.609358330472430        1.34028750568943     
  0.156550348442114      -0.611572072691725       0.646488278173921     
 -0.134503578201445      -3.129566987528559E-002  -1.12024914631964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.7194417560282        78.0886427944882        9.84167051635181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95158063641287        13.2290265243762        1.93576936745271     
**************************************************
     Configuration num.    562
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.891425579881291E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95404810294166       0.105277342644638      -8.010217608896598E-003
 -1.933065557037591E-014   7.58831830841379      -0.140762013592820     
 -9.357815240860447E-012  8.271542201491109E-012   7.93760457943380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07095803831664        4.30261892695329        7.23954456589755     
   3.22916046243352        4.26628307118491        3.40052064735190     
   7.42431510477793       0.537263446695009        7.41978754573013     
   3.05030188664993       0.289522812879157        3.08250439819606     
   3.05951774492981       0.309444581646318        7.43169623819863     
   7.28968115213742       0.600845891096760        3.27051366442015     
   3.11746821184138        4.00833386918120        7.21925768640154     
   6.95040825763606        4.60639544006841        3.37675485165354     
   5.20687452323135        2.24881356747358        5.35095962739176     
   1.19551413900385        2.42779011598832        1.50652905303553     
   1.21806884767880        2.33825154855897        5.31434247187258     
   5.07500620630125        2.41890513850694        1.35595777747627     
   5.26794474170966        6.17291140118773        5.29058372090277     
   1.06495803683637        6.20059046542801        1.42381338239340     
   1.07089125326415        6.05839497894471        5.51505158279072     
   5.12248587166184        6.14201941094239        1.44464069688767     
   4.84680172197021        2.23002060235528        7.21986764417886     
   1.11331353645545        2.21147148517541        3.40665680961180     
   1.55723468746728        2.30238700909468        7.33574810960599     
   5.44062846209341        2.48281312336549        3.13443064538669     
   7.20910452913417        2.20291492903957        5.47449799453599     
   3.14711716015198        2.45065204208994        1.80705603571582     
   3.21741635617481        2.64050934599770        5.21713651602645     
   6.98754028415735        2.50028598171343       0.904435123244725     
   1.01477763674524        6.09795972096425        7.41547033197249     
   4.99885641958809        5.83474266110538        3.36437936070753     
   5.40757903124744        6.22658804851663        7.37242388066973     
   1.25121290259585        6.09098350914403        3.43808115234844     
   3.20101593569283        5.94686014933786        5.37997149138752     
   7.20928681031578        6.25073299895728        1.84496218051765     
   7.06626987788839        6.58362100015070        5.27058233539896     
   2.98146642558954        6.22055805214665        1.20973282162535     
  0.664883824639844        4.27742628186092        5.25847865675703     
   4.94822040301354        4.27358295323957        1.11072497742511     
   1.20647676164424       0.419472608511370        5.66908735153635     
   5.06105848253503       0.508831708323889        1.68444684516001     
   5.35033796734126       0.532690629811007        4.78000433534093     
   1.15805742715589       0.497843080892934        1.16221337176435     
   1.13578762081102        4.29045520322869        1.33607112262795     
   5.27647663447645        4.23940503360921        5.70158551897164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.388355916755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.152037169960783      -0.168295276653267       0.564367701669913     
 -0.774703447010461       9.055722051029298E-002  0.107425500873725     
  -1.64047839980088       0.563498049779961      -0.535087151593626     
  0.374235381687270       0.701343255130163        1.90164199968902     
  0.740297752783040      -0.131196564561616      -0.473681549681045     
 -0.684298181888235       0.895938644252790        1.10884339400846     
  0.756010284107107        1.76704050594980       0.422067334975485     
   1.41951196808062       -2.47330847948716       0.725148863337205     
 -4.562952900890765E-002   2.51969020954647      -0.737353214030091     
 -0.577449308722138       0.137619042139591       -2.25922900097608     
 -0.520506615938951      -0.150981064407605        1.09808871289975     
  0.158565976108687       -1.16013314469199       -2.35685689038680     
  -2.67004887124488       0.355996247524539        1.09794565143056     
   1.45243332296844       -2.38213037804155      -0.612285872938532     
   1.25473324139734        1.96407345752724       -2.25973240911743     
  0.125711287623880        1.13628883044482       -2.14730671750642     
 -6.125965586721108E-003  -1.10794248056247        1.16128292978896     
 -0.243709022794651      -7.539634361954821E-002 -0.111638408669643     
  -1.01733280403597       0.318486969142198       0.394251289886178     
  0.829019532152881        1.48390090898778        3.22510231105165     
 -0.443462347586584       0.264423298537620       0.283075128941549     
 -0.443020660370579      -0.575680832538933      -0.158634481494610     
 -0.327397809994217      -0.848722919254841      -0.632601765187578     
   1.37274154967510      -0.319939568173013       0.791079211102793     
 -0.281385784903628      -0.574693344389963      -0.324752463697835     
 -0.277138648374478       0.582679061586430       0.392645081510090     
  4.065911670913780E-002   1.03234460727443      -0.293790886245087     
  0.289240517825980       0.500878329237665      -2.278406082253654E-002
 -0.794346563158994       0.147711635738842       0.682418612522623     
  -3.30573646060160       0.338978085221984       -1.16561560715933     
   2.39787409803718      -0.501412829427358      -0.169608027812217     
   2.48625232986094      -0.133238086163996      -0.234861888494847     
  0.502418384093695       -2.02318880139827       0.135669705112244     
  0.365156153435068       0.226701655517233       0.428621708850448     
   1.17130730942027       2.953951057491530E-003 -0.748044263573256     
  0.361526008501555      -0.767501990219473      -0.826248812022743     
  -1.94258935915836       -2.13730592638785       0.253586499268184     
 -5.281686807461351E-002  0.472867873103112        1.68089323472985     
 -0.302581817677402       9.430883263436340E-002  0.569359960841966     
  0.102529975972082      -6.444356508037827E-002 -0.958566999398241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3770250630633        84.4772069395619        17.1328375988149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08423289821290        14.7555173886264        1.35081216650487     
**************************************************
     Configuration num.    563
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.954124606773036E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98846376982488       0.103118468775870       2.430543297774200E-002
  2.260082431161059E-015   7.75784539283792      -0.158126053472560     
 -9.481204623388957E-012  8.369093306057550E-012   8.04668512651010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37851050903962        4.53914065696758        7.50507790417410     
   3.17307735811830        4.35655366283066        3.32985619851613     
   7.28168585413315       0.696619004537512        7.39936583872586     
   3.01839310071548       0.694358525364354        3.40792532952570     
   3.11357071870878       0.446352082243835        7.56091568653015     
   7.03136497035408       0.625517908252018        3.59736271722312     
   3.41523480417825        4.37509186237242        7.42785535538310     
   7.17544652690481        4.28693483999879        3.40062591730132     
   5.00583242166182        2.44083461817599        5.48407237800682     
   1.21413642401075        2.52602495677781        1.30476022307356     
   1.08232795356252        2.34849327393098        5.40105042903005     
   5.27880905105606        2.48667771957210        1.35123146308036     
   5.05706334790654        6.40081606348632        5.36037500128008     
   1.26247132114002        6.27575314934222        1.24852970818556     
   1.38090653945242        6.25065968506984        5.12914056436371     
   5.20760696561213        6.46408452400478        1.05204119779248     
   5.16813576189538        2.13659049043357        7.44439875624584     
  0.827517857409344        2.65539146843319        3.37148898137226     
   1.12834727510938        2.32635442188066        7.28984255188980     
   5.28313123131832        2.68599539683945        3.30155261242280     
   7.11894829815332        2.08165252791962        5.52197065544282     
   3.14441205305780        2.49739905133175        1.24015853636366     
   3.10111558717427        2.93523579898038        5.25467722444891     
   7.22249323078505        2.29252131439239        1.52179929172028     
  0.917169050473917        6.60543413907390        7.07033173739694     
   4.81800936298032        6.33611689280892        3.21144687341847     
   5.16348732835457        6.73921070061712        7.28782347254864     
   1.38224731069391        6.17682844586371        3.20502130994193     
   3.08204451704133        5.79306771501985        5.65396418637245     
   7.08787975805005        6.53906267616416        1.13414759757037     
   6.95853367660232        6.59728867400703        4.89518609157142     
   3.25330610174410        6.24694683161307        1.00730717000027     
   1.04479940163275        4.30116108206037        5.42626046239111     
   5.52733790548792        4.46784994353848       0.872700408789442     
   1.46770695368043       0.505622810247086        5.21080932807445     
   5.10716306228159       0.560182900082816        1.80520999334613     
   4.48982291885585       0.491292234521124        5.45131090715748     
   1.31144267503758       0.494162557807020        1.70829098231754     
   1.03321732361746        4.41129165801385        1.40951601221995     
   5.44945987781227        4.47560445686173        5.96045728698670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.460166172023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212421394897423       8.772227986663533E-002  -1.10515640738179     
  0.232701893548465       0.321383125250647      -0.369223716548313     
 -0.477967084090233      -0.667101064439663       0.864256109427735     
   1.16228406788201      -0.317703332535489      -0.721574633776618     
 -0.363642715509021       0.475532987797079      -8.923942708496546E-002
  8.513308150812963E-002  0.107851631431078       -1.64906086656231     
 -0.103990136844674       -1.12402467698243       0.279355991017017     
 -0.922353649388568        1.50553542214912       0.202849654147330     
   1.02841289437837       0.405747497204736       0.283937890801738     
  -1.66980771918815       -1.90266587824613       0.905769508520942     
   1.14628782762602        1.86882769905458       -1.67602678292003     
 -0.308969926049498      -0.138999476155913      -0.855086528426544     
  0.125475506142823      -0.708493406755667      -0.893984465426927     
 -0.828458452865459        1.98250280652491      -0.375192981022033     
  -3.11285260035832       0.275848342262010        1.67372186268271     
 -0.157340662228942      -0.952518410409607        3.58938564333350     
 -0.381314652944213       8.304217690821775E-002 -0.154257042570618     
   1.91118508521714       -1.18853947173370       0.113404956108603     
  0.411774848722960      -2.126566730267743E-002   2.22440386702662     
 -0.820124426348481       0.285142693737816        1.59639767075450     
 -0.553340326695039       0.692730527634874      -0.437420211040726     
   1.26297933368413       0.487137494248497       0.397959731859428     
  0.293195181866981       -1.11060625721243       0.235259144596180     
 -0.358300218375245       0.353953936629710      -0.923638969874868     
  0.701461676713769      -0.727308282593948        1.08142101249356     
  4.835718019387783E-002 -0.810679604568905       0.897507379080037     
  0.359553544745175       0.452532423728783       -1.45482016641976     
  0.231170938086179      -9.349155346924848E-003  6.750057800420992E-002
   2.10440717979814        1.17378596715753       -1.07035856298764     
   1.93864022977094       0.133009628855506       0.570869821222776     
  0.403783380581192      -0.438130616643931       0.716336350243594     
  -1.24824482738828      -0.207695789688785      -0.173361690595476     
  -1.03563266425351       0.793846617198157      -0.173205144318432     
  -1.03976724919148      -0.262604250850647       0.968935217966642     
 -0.258434251720285       -1.12538497766001       0.131865634029853     
 -0.504370880414794       0.499520043281877      -0.481657355635664     
  0.436539272560847       0.674150704700040      -0.889229181055673     
 -0.110472136193814       0.272679274683620       -1.16413300426165     
  0.283179685875054      -0.675758740071475      -0.822965978817748     
 -0.129296763700917      -0.542120799909287       -1.31733236096727     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.1510273898429       -22.9681684251033       -51.4335816906141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.1833251413637        2.83036030572269        4.50360101481521     
**************************************************
     Configuration num.    564
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.954124606773036E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86402123734357      -0.177012352235285      -0.219191225553906     
 -2.722201215714293E-013   7.86368575414673      -0.139102910865413     
 -9.396105248717657E-012  8.247547041885610E-012   7.92561247698677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06370635479979        4.10989275122244        7.15334775781729     
   3.07289890761386        4.34023013797812        3.42058703189631     
   7.35779395336369       0.579806279048065        6.98737628763965     
   3.04909213611254       0.366129309495348        3.07200568598225     
   3.05662915302038       0.608294593736939        7.21573195894301     
   7.33149634534885       0.456641568645666        3.03408560198756     
   3.07290095529810        4.43208673714477        6.87628608733945     
   6.97399823227083        4.51760277778110        2.91727300760698     
   5.14930553124212        2.27085793629397        4.88921380960051     
   1.25999039297063        2.64729086591639        1.19284822804338     
   1.09652196737027        2.53272648967782        5.05561052211450     
   4.97410165506937        2.45644402440671        1.02705399365300     
   5.17490354260649        6.33364868832637        4.80330652692236     
   1.12314980151795        6.54937871335986        1.09150557409506     
  0.961471044829384        6.52381515438761        5.23814675534562     
   4.93274483932172        6.48585805250894        1.04778805059409     
   5.19459605319162        2.26807650161264        6.88653715477002     
   1.45491601471241        2.67853439294743        3.09005900007823     
   1.06076265366099        2.59367926236783        7.18357038392861     
   4.88052389959764        2.38962107481640        2.96676439477515     
   7.14366502177921        2.71589006474850        4.84062847602733     
   3.18131980724444        2.53668684534514       0.903949560818537     
   3.17742570292689        2.06872389995364        5.01214678332189     
   7.01351158189380        2.62332844647641        1.26820319863928     
   1.24426570186427        6.40638300091048        7.00777864881413     
   5.28310986943722        6.35832118967969        2.94185574608044     
   5.28380714771717        6.15593774365923        7.09549123152300     
   1.16543814957004        6.39862001493741        3.17717475755177     
   3.13909256006417        6.61028311209365        5.04028814286585     
   7.12268235998429        6.45966300294405        1.09661130125486     
   6.97247012891160        5.99706962657413        5.27729621690278     
   3.11893750036533        6.48889508273980        1.26519673753479     
   1.39653510880754        4.47659413510816        5.02697708367992     
   4.94949909384741        4.53855572186095       0.790032174194396     
   1.14233563807175       0.558353901274345        5.52003797097697     
   4.92534677537695       0.511306776059944        1.06817588057241     
   5.67790453010175       0.292026943774021        4.90516824728252     
   1.15549282294149       0.688501772558401        1.03413098428626     
   1.16869780378410        4.61403434186213       0.987516530313845     
   4.77513012178704        4.34314118127995        5.08838539132006     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.234794893844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.890003551562191        1.17033861754203      -0.777032903854294     
  0.474222917355867       0.949921461762009       -1.41396293163635     
  -2.15006111663551      -0.659835308281605       0.407123793746617     
  0.265775228477524       0.688440142603878        1.19704197494908     
  0.367280121520800      -0.285355994772628       -1.16518705829629     
 -0.723636111835329       0.161752834487616      -0.545420088559413     
  0.452226986814581       0.324445544203438       0.564823786040161     
  0.520372997952495      -0.484959479565820      -6.308271177931613E-002
  0.351722352921380        1.00467422660722       0.891896914567299     
 -0.831422911097800       0.851265515899151       8.383786877575219E-002
   2.47039982295503      -0.393583057296961       0.711032746231059     
   3.05422063910365       0.441773676119087       0.316822552859393     
  -1.25798002701893      -0.713151549033003        3.48945708242861     
  0.998883112635739      -0.993917126499284       0.501213186307221     
   1.67883101501610       -1.25788328730615       -3.61327362159112     
   3.53720127846240       -1.70738852723740       -1.70797018557811     
  0.233712090324469      -9.755046286267142E-003  0.572119026960059     
 -0.748180260906427       -1.20826566045041        1.11172611083749     
 -5.102742671674331E-002  0.205910506379905       -1.75581993782815     
  0.197375538264860       0.358846063645138       0.117279986553228     
  -2.16311637042694      -0.245275743354514      -0.181615650984862     
  -2.91305426024826       0.211964700606568      -0.552304942300547     
 -9.066326677452560E-002  0.133459550039491       0.485196579180761     
  0.652022349506462      -0.619332651524103      -8.729348105846126E-002
  0.417617791005157      -0.122564605390861        3.45090042351338     
 -0.526606522780143      -0.343436718235125      -0.546147654355498     
 -0.998669857735036        1.48524004454312      -0.892067513233963     
 -0.527523933679256       0.861482251143850      -0.390071619707793     
  0.640608190103087       0.105768857698436      -0.224809262229748     
  -1.23997402216381       0.172596859372350       3.906868380166057E-002
  0.759359412148970      -0.504727589959549      -0.894706001138313     
  -1.84603671655365      -0.139935930139164      -0.526450697807244     
 -0.488515336972293       0.489351795883651       0.499670513971142     
  0.314467385223363       -2.07920048669893        1.14286345972729     
 -0.826965988346242       0.678919816483559       -1.13465037297358     
  0.370521104690441       0.823699018626727      -8.317116871016411E-002
 -1.190114041621104E-002   2.15030457344908       0.110333047292059     
  0.261943686883699      -0.418857418787596        1.01724487897199     
  2.884614279792561E-002 -0.612413419271716       0.358353725094798     
  0.239194238694909      -0.468295045386650      -0.514634158627102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.63429116500633       -7.65398250271305       -4.73492983575663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4522404869627        7.06974958858160        19.4922856829759     
**************************************************
     Configuration num.    565
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.954124606773036E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88636915670433      -0.169086291538143      -0.226373071242765     
 -2.910786419536092E-013   7.86412740440547      -0.123883557922378     
 -9.399631876908861E-012  8.245212999883157E-012   7.92493862103404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07790928436907        4.11373954326224        7.17097723916290     
   3.10004869768476        4.35045154497721        3.41335115823972     
   7.39447321969492       0.591249871007930        6.96947301865578     
   3.07572971047328       0.372024852885139        3.07217420800816     
   3.06395251245889       0.622752265379213        7.21978149034906     
   7.35125920829228       0.481000627925201        3.02218204085653     
   3.08710354520590        4.43346542971322        6.90162058125798     
   7.00452539357765        4.53124878164293        2.92183048209362     
   5.16999709608364        2.24820321566464        4.87856535514334     
   1.25083605478368        2.67546240059495        1.19975256907368     
   1.10193206829733        2.52743539327580        5.04496534685893     
   4.98884407927842        2.46352783859794        1.02521560340938     
   5.17034344853219        6.34961813327202        4.81186938025742     
   1.13811337150770        6.51350104595843        1.09658164183552     
  0.953062920660187        6.52550819001371        5.21964372717634     
   4.96443036268290        6.50193375595258        1.05168784428815     
   5.18654967184644        2.24630596568249        6.86729377863480     
   1.45952176915641        2.66729338735547        3.12274802430813     
   1.06360016155092        2.61060481765173        7.23689197860991     
   4.88043101165082        2.42754310333334        2.97233674775324     
   7.12764372346196        2.70659731478316        4.85320854308148     
   3.21451534367863        2.49618834424490       0.911222837158986     
   3.14785586724601        2.09169659841011        4.98966337176201     
   7.05628097275687        2.67254380518798        1.25172995682080     
   1.22629030202641        6.33889180580720        7.07224003856521     
   5.30410869376794        6.33011409049092        2.90462153297602     
   5.33881407571951        6.16630709395705        7.17499793888976     
   1.08550579997263        6.37428851628968        3.17253448687274     
   3.18731330151612        6.63254848913146        5.01048465455563     
   7.12617394182745        6.52035180961246        1.11258212797861     
   6.93544355199939        5.94035386196467        5.24389765267475     
   3.17050974947697        6.53774332828929        1.26003105965013     
   1.39163161043639        4.46663895715551        5.07041439857277     
   4.98119657082157        4.48819769356187       0.810667497387758     
   1.20508744324671       0.596165052391382        5.52780329156057     
   4.93572395809952       0.541407869410139        1.08727239663527     
   5.68620109109416       0.373711039814422        4.91294678469141     
   1.14150112428564       0.689952127460792        1.00837106789041     
   1.16853249895205        4.57764632585263        1.00098911727319     
   4.84602530478976        4.34576940913153        5.10712618918440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.241599752771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.914454784441320        1.23432408499968       -1.07805842772243     
  0.354571116144833       0.721023425550618      -0.961614447477469     
  -2.08152008477776      -0.691180023458432       0.426805884071366     
  8.314402638567443E-002  0.812886589566015        1.07911291359507     
  0.305553197332799      -0.285132579022184       -1.07329517438721     
 -0.643869207901723       6.194001374079689E-002 -0.677963906670156     
  0.444944058726643       0.184223464113791       0.342261190703902     
  0.363047867854949      -0.506370902838449       2.223340672401227E-002
 -0.108436175118777        1.87653871255221        1.02437773269323     
 -0.345242096955252      -0.163726984399693       0.982490159974617     
   1.90571040579762      -4.234491798121507E-002  0.769029095710274     
   3.67498037538882       0.732898709796357       0.515026341984163     
 -0.809848183274732      -0.218098302179475        2.24220093828408     
  0.196636306920807      -0.270675315131783       0.902031720530907     
   1.10932776871829       -1.32596293539579       -1.45492059880790     
   3.97147490470308       -1.40257168909597       -1.86077712722976     
  0.211799736171465       1.176332614056834E-002  0.795677015412016     
 -0.765299367930638       -1.15663106533819       0.470093211372931     
 -8.722282966137365E-002  0.127907170393717       -2.48880087206816     
  0.224006605835001       0.295085222973458      -8.555849473522704E-002
  -1.20348552932300      -0.365315758005633      -0.175221295279703     
  -3.92651234454720       0.338920652514503      -0.512773669412201     
  0.529926894369032       0.238646749983325       0.536242699207347     
  0.482505308926153      -0.843902004422184       4.558469508351454E-002
  0.135103679705907       0.265615232916029       0.907322227938838     
 -0.478695748782327      -0.263341374587611       0.921930991770882     
 -0.999099550971647        1.32867043164855       -1.51073232492502     
  3.780762032606647E-002  0.911240285759008      -3.866699607434103E-002
  0.211699953211529       8.446681239641750E-002 -6.098260667113672E-002
 -0.366563645320763      -2.377396537794263E-002 -0.141061065618982     
   1.98807827895694       0.183051335072392      -0.775080447594651     
  -2.99090498714601      -0.402490748081989      -0.465863004515801     
 -0.168318132469532       0.617816260783265       0.272644028254422     
  0.150442884852100       -1.33045961263538       0.977056382699102     
  -1.15001259567391      -0.260302049584228       -1.05540372792446     
  0.491578595871241      -4.677983093450037E-002  4.389064634230933E-002
 -0.145973886727724       0.173385815832225      -0.109652999851649     
  0.411388960146477      -0.630972830938951        1.21681833213373     
  0.219784770770778       0.289072365951338       0.524579087834067     
 -0.317169245983797      -0.259510013247048      -0.490837037591208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.627397274208886       -7.89459938464006       -9.00966841223844     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.0404966734257        5.62803202210451        21.1435521748715     
**************************************************
     Configuration num.    566
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.954124606773036E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90923318304254      -0.160238284719773      -0.230908298553101     
 -3.117631484289551E-013   7.86409733996404      -0.109386851547417     
 -9.396204295471856E-012  8.248692636413635E-012   7.92460588751429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09187861047876        4.12132005045501        7.18903848028116     
   3.12663962680713        4.36345082759517        3.40398749506432     
   7.42484368745797       0.601676867243750        6.95540291593490     
   3.10137550478432       0.379207658655841        3.07464022156599     
   3.07287621134051       0.634599511436764        7.22283766463098     
   7.37040675517339       0.505530308582268        3.01210700365665     
   3.10400098731814        4.43460819955205        6.92716030516855     
   7.03659251916030        4.54438114990676        2.92719766451342     
   5.18963217579570        2.23097701617978        4.87155884344204     
   1.24280592366358        2.70163741886023        1.20802625834315     
   1.11319143467394        2.52274258186016        5.03665556820998     
   5.01264170298255        2.47349303341803        1.02630343568464     
   5.16408063003858        6.36683812462738        4.82721153406123     
   1.15364825457266        6.47355344755091        1.10248196164343     
  0.947411183518553        6.52369266485929        5.19808056360761     
   5.00418414346981        6.51652959219434        1.05216070239109     
   5.18494505041816        2.22405264225522        6.85940283839097     
   1.44933461822156        2.64099629184236        3.15946194427516     
   1.06926914533038        2.63199730691696        7.25285093928107     
   4.87994790716565        2.46637427674443        2.97819164439813     
   7.09653249537743        2.69227184444886        4.85783696873365     
   3.19288694908658        2.46260612984582       0.915549297936339     
   3.12829064728876        2.11886765544444        4.98244545298182     
   7.10744998321858        2.71155879721473        1.23906634955184     
   1.20670379720241        6.27814514540000        7.15321511951889     
   5.32231746326254        6.29964093759314        2.88582621869625     
   5.38612972871409        6.20061881573375        7.23752743342978     
   1.00742887969915        6.36334754925378        3.16912381544378     
   3.24449478966595        6.65245031495628        4.98259030557800     
   7.12794203668304        6.58532243894627        1.13213883736405     
   6.92889370349168        5.88649378372652        5.19698256208281     
   3.18236516565692        6.58423635373702        1.24522698502669     
   1.38225829952621        4.46673584870712        5.12089752764627     
   5.01022692402475        4.42210213410085       0.845544929821825     
   1.24814781198683       0.630899036067195        5.51928290607312     
   4.95264267162486       0.572337493430781        1.10817642617328     
   5.69617297321373       0.452693995374040        4.92055905800965     
   1.13474815019132       0.682007054174554       0.993834485079079     
   1.17035642445257        4.54272115711221        1.02818911982451     
   4.91506443037492        4.34342280858047        5.11931276275892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.114215834063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.859179378778890        1.30130705268460       -1.42548675802805     
  0.214946537067543       0.471185051512389      -0.649219449082827     
  -1.91305390644525      -0.692765586487316       0.439366697817438     
 -7.787794233644189E-002  0.918901806039909       0.800196399507782     
  0.223860537102094      -0.306535207737192      -0.936866729990018     
 -0.535342975903241      -2.212331146805102E-002 -0.811447147455689     
  0.393888583285078       3.325692704803151E-002  0.190247377329125     
  0.185162934998477      -0.556136181538635       0.144497494833618     
  -1.17046290848349        3.27954319785951        1.42565159486980     
 -0.323713925001304       -1.76175736976819        1.21052126095454     
   1.25985288593462       0.510770052715857        1.34115218995770     
   2.72960783758979       0.663643989385081       0.360980974148885     
 -0.229898929808283      -0.290639795584403        1.69441133524370     
 -0.488704550007507       0.521234371675710        1.69551115745011     
   1.01164565077440       -1.54910252902328      -8.595615420402052E-002
   3.09210570304732      -0.830542717479129       -1.12258565418988     
  0.316695375939401       1.200116920674001E-002  0.831616819514563     
 -0.664220337696267      -0.907250629774626      -0.494878795970794     
 -0.117311362752540       5.354131009118430E-002  -2.48844642076328     
  0.141261526039427       0.225707537948498      -0.217688350421343     
  0.107262819001142      -0.277674303291223      -0.311354811058518     
  -2.48338280926260       0.347052985550082      -0.242599647986281     
  0.932331966081212       0.333957028562637       0.567572111021457     
  4.260308925793553E-002  -1.02618667847427       0.155663748029110     
 -1.415949947313179E-002  0.572657322942449       -1.47021953135264     
 -0.463223869915925      -7.392448840356086E-002   1.67033445651470     
 -0.777068329094937       0.844523580470657       -2.45812933208585     
  0.556539308692248       0.936641814745241       0.315243593571687     
 -0.412513160258370       9.637937586641539E-002  8.252044329616430E-002
  0.183507393541985      -0.232339504247337      -0.304621470333948     
   2.35988937942551       0.737490950254221      -0.552089556529465     
  -2.69553736353314      -0.524225579430048      -0.450903677422564     
  5.979044634240070E-002  0.638811074965107       9.461608894595791E-002
  5.257429898510580E-002 -0.116064763277044       0.591967359805071     
  -1.27313542187280       -1.10357260742900      -0.961751673591034     
  0.497555651433053      -0.944866662666191       0.205838314264927     
  5.172557054209267E-002  -2.06567932913632      -0.322140539679874     
  0.494487363366351      -0.585374570240345        1.28221303785131     
  0.345899227731017        1.33215686281013       0.622026036528025     
 -0.755062903386725       3.718381038986762E-002 -0.418921657067553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.65344345297641        2.14410611858580        6.10997048622160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5970854286518        5.13292979175400        20.3910138098527     
**************************************************
     Configuration num.    567
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.954124606773036E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93037163157619      -0.151428774098390      -0.233589474252405     
 -3.279762461124967E-013   7.86339640974180      -9.393518157325310E-002
 -9.389275927756286E-012  8.242476463678147E-012   7.92500604263612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10213865808844        4.13178035739456        7.20537805694603     
   3.15344068265794        4.37914369684508        3.39316441373635     
   7.44784776998163       0.609865305909514        6.94506357057828     
   3.12782388644131       0.388701080226910        3.07971449987542     
   3.08210191446326       0.645339935997035        7.22260573512398     
   7.38620766634198       0.529175419498586        3.00287906253418     
   3.12188521216356        4.43405400104440        6.95387494276677     
   7.06523778753867        4.55477331254976        2.93438041110349     
   5.20518910435278        2.22054516844832        4.86850575888671     
   1.23521660279165        2.72272111054774        1.22071315670699     
   1.12686143542424        2.51775873281637        5.03412357728169     
   5.04250952647551        2.48324110510603        1.02894625526174     
   5.15847879868629        6.38132569869347        4.84847949163058     
   1.16843674136401        6.43165142033783        1.11168889076488     
  0.945083908883463        6.51610087759944        5.17731878648424     
   5.04963898207720        6.52865015807936        1.05201269600063     
   5.18710660474611        2.20158587391082        6.86962102514773     
   1.42441600653279        2.60190289117100        3.18756295798741     
   1.07465552619389        2.65226834694679        7.23336751465413     
   4.88424827650308        2.50205473364893        2.98412962371167     
   7.07246548836303        2.67192212896078        4.86087436848414     
   3.13670479111655        2.43580460486073       0.916384407179103     
   3.12545347027408        2.14999380447932        4.98809304774637     
   7.15457078523367        2.73685373515850        1.23078852820487     
   1.18749458312327        6.22794843650198        7.21407453301691     
   5.33154855555016        6.27016791766562        2.90145410811160     
   5.42127421446651        6.25100841069381        7.26430311518468     
  0.934837524613349        6.36161055762004        3.17573781648148     
   3.29402730058304        6.67432163526830        4.96235837812981     
   7.12991701760808        6.65243336133759        1.15664163130466     
   6.95657617451438        5.83943301334901        5.14370684156713     
   3.15723980981953        6.62202901384106        1.22649004999672     
   1.37040191929911        4.47083333638514        5.17256166529825     
   5.03324593618873        4.35816027973294       0.888992661623152     
   1.26500987798059       0.654566079643420        5.49153103285053     
   4.97362086448677       0.590646342033140        1.13412437066023     
   5.70787812321409       0.499043214840255        4.92157888537942     
   1.14051010022919       0.666047694778293       0.995266355015469     
   1.17786836942556        4.52307282482255        1.07221299864651     
   4.97285280790984        4.34038078890933        5.12890262111300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.731272361656     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.756268054905649        1.28757839593525       -1.75376157192994     
  0.109766644667362       0.202545149218897      -0.409296869852630     
  -1.68133228641477      -0.649967517046085       0.508000648372914     
 -0.175562111692619       0.961944317395905       0.484460274752122     
  0.146673438688568      -0.289900595604292      -0.775981954302161     
 -0.453575208704443      -7.592302653998491E-002 -0.851490762050669     
  0.322446393732044      -0.108003843332423       4.290068293539793E-002
 -3.498368302869377E-002 -0.640051590649804       0.260961877448525     
  -1.76149804212498        4.56242477401904        1.50877252871300     
 -0.312668705942639       -3.14851451957009       0.778994505861433     
  0.635194288985253        1.02384963301214        1.81254699593234     
   1.28417570479814      -0.219438223031795       0.337117631555897     
   1.15680844927270      -0.603845673952709        1.39477920249316     
 -0.924980065476317        1.43984463185069        2.42477618902339     
  0.838691034241245       -1.51898720710746       0.709319655559503     
   1.70179655450602      -0.383228085162311       0.257067105798050     
  0.313503747424414       7.701318724663210E-002  0.710389331660524     
 -0.399740014801726      -0.590942471618437       -1.26822285928976     
 -0.159220079646154       2.363324317389235E-002  -1.71670608670676     
  0.108432971325023       0.114721374428058      -0.164407262412347     
   1.09093017137722      -0.136749810781827      -0.322658580649246     
 -0.260830582133007       0.425661099285111      -7.717229979356803E-002
   1.05636988245968       0.361057901387416       0.517055009909083     
 -0.519585710252127       -1.12120829147315       0.290071057345054     
 -8.865252913307758E-002  0.702266292302608       -2.95847182379689     
 -0.674634705724729       7.896899328834694E-003   1.46650137971456     
 -0.564670614547738       0.311722294378053       -3.27584112807242     
  0.985397212077310       0.916954419875251       0.417083185260578     
  -1.16592568604125       0.143040534717662       0.216642626023142     
  0.330679712279089      -0.443824008559777      -0.463282958157517     
   1.95463540008325        1.11793989453908      -0.309443522037006     
  -1.39944598095107      -0.569972338449429      -0.404446864950145     
  0.236046232319779       0.557321103271564      -0.216246728730760     
  1.146073877777571E-002   1.35780598818170       0.189893785499460     
  -1.29726896403355       -1.73966651263390      -0.809115240112287     
  0.465745312818385       -1.39771093916918       0.240738281839910     
  0.234942278010472       -3.71688811733098      -0.348958392514920     
  0.392371135642061      -0.445698731669887        1.16018148892511     
  0.380519667340973        1.94607632440804       0.657571592541156     
  -1.12285943831857       0.260141052047879      -0.264904290279371     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2868546730105        11.6838011984998        10.3532730508445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1027106239706        4.96705228859330        17.1254786632449     
**************************************************
     Configuration num.    568
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.044782067703357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94937078849169      -0.143732134078052      -0.234624370897231     
 -3.730973552295814E-013   7.86267317924324      -7.824689177110009E-002
 -9.419361699760449E-012  8.311381180736725E-012   7.92755374777641     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10900504427995        4.14503781694193        7.22036067376799     
   3.17965366513431        4.39551031025823        3.38280210702213     
   7.46305279850085       0.616589929052591        6.94133797217584     
   3.15182834503390       0.400829503630882        3.08774937486480     
   3.09184552507211       0.656115519386899        7.22307933572125     
   7.39931924427105       0.550904107751878        2.99462330318293     
   3.14222135704906        4.43384014540620        6.98455879486344     
   7.09119773462553        4.56117984936042        2.94453414170362     
   5.21555516250915        2.21856366555199        4.87195433328086     
   1.22838752911621        2.73526643879657        1.23507430951290     
   1.14131620283074        2.51698490419322        5.03846657540601     
   5.07250191273979        2.49375741276012        1.03462026033055     
   5.15629114024453        6.39314421318270        4.87382382725660     
   1.18275210041939        6.39230337498193        1.12646851180631     
  0.944569134478648        6.50496397491913        5.15805144403696     
   5.09972421304111        6.53670661523457        1.05265162225145     
   5.19448333322118        2.17730858164112        6.89359027211433     
   1.39264432713120        2.55601624831072        3.19082555896294     
   1.08042506883096        2.66995289637495        7.18887808922240     
   4.89338688160724        2.53271351811695        2.99095106347054     
   7.06810264015139        2.64931076598103        4.86475797155032     
   3.07897347121043        2.41462853316568       0.917328537814406     
   3.13386672269662        2.18792592671786        5.00516753875598     
   7.19044106109086        2.74559946820151        1.23023068554940     
   1.17053267825364        6.18919633310174        7.23638017854886     
   5.32792910279762        6.24341499373794        2.94614202505049     
   5.44657016382923        6.30769097637214        7.24540358155880     
  0.870314396161117        6.37462387282797        3.18765522923634     
   3.32305460792985        6.70155871454104        4.94988574287366     
   7.13223210495572        6.71390322450460        1.17475162790836     
   7.01403346496528        5.80393236158023        5.08740154959801     
   3.11384170063335        6.64827632446392        1.20513909526826     
   1.35497186237844        4.47898634575906        5.21868639140293     
   5.05084632593274        4.31646654200475       0.935998601034051     
   1.26014054280250       0.655978082238885        5.45535785316941     
   5.00280614031092       0.587744117774525        1.17075787471662     
   5.72181437526604       0.492206666569506        4.92033136040419     
   1.14612145384842       0.648935996070369        1.01377323624420     
   1.19413243715819        4.52898586958485        1.13072081021362     
   5.01530003370827        4.33979268736650        5.13605543919447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.715287927018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.618838409489658        1.26896617029839       -1.99480644228897     
  6.749236412792703E-002  3.614741387025344E-002 -0.228311911664555     
  -1.46966201689935      -0.641974655552065       0.551327873077309     
 -0.220921261855252       0.932489482615878       0.181333850545600     
  6.298317368888694E-002 -0.364353606658935      -0.695630854704230     
 -0.425424636526225      -8.860975454473451E-002 -0.807740959635206     
  0.207511925873535      -0.141393615990202      -0.117452612080032     
 -0.267408969381282      -0.723253776830515       0.327949872200703     
  -1.81746284877633        4.47307240117393        1.55703520495882     
 -0.491293550188110       -3.74913048634561      -2.918376459515563E-002
  0.278251528653026        1.37199553571995        2.05020109278524     
  0.491115164842833       -1.61165665748318       0.347652744519126     
   2.36069250266114      -0.937017927489530        1.46755495483183     
  -1.36887813487460        2.45718518079140        2.33450846638009     
  0.970214488137563       -1.39021603658938        1.11635658026389     
  0.772343270858881      -0.330625436672995       0.960110759963937     
  0.339468127321410       0.161653609785201       0.477314896541853     
 -0.126109856545757      -0.321217399660844       -1.38960909737710     
 -0.184650968909138       1.693673780385042E-002 -0.688283340668594     
  6.124105005304089E-002  7.470386081693554E-003 -1.241103239138112E-002
   1.58919078113755      -5.802265264600024E-002 -0.321852637377082     
   1.48889846447291       0.502641484939567      -1.275736711177522E-003
  0.885600199197426       0.339737910653406       0.437042772534598     
 -0.979504586011546       -1.09117459531229       0.303022347032641     
 -4.424922124101837E-002  0.748836397361018       -3.05793289397115     
 -0.900655945524014       7.065570907187040E-002  0.692798760674402     
 -0.602133796902149       3.917779657836026E-002  -3.20376505381196     
   1.18971756401457       0.956694633105736       0.248062716656115     
  -1.68929159195894       9.674569071468470E-002  0.313478408166429     
  0.243360176536115      -0.713791480000767      -0.585840309190130     
   1.11345985173367        1.34525300481679       4.133506652934133E-002
  5.784282094729114E-002 -0.604592200817763      -0.282825890266029     
  0.463817000522675       0.450577047658360      -0.570250045153165     
 -4.762413115627755E-002   2.70026242229443      -0.129639222337373     
  -1.19112038210579       -2.03008572075945      -0.657116415928742     
  0.315211302280047       -1.14883868924066       0.226607641303231     
  0.151608731656383       -3.62311894144630      -0.344611870940054     
  0.243529250392700      -0.203652054532167       0.922271924655646     
  0.366884053229309        1.43013061727981       0.670036864964666     
  -1.27295139500625       0.370682903894498      -0.112670952492598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8229502768467        13.1100763141401        5.44964712747867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6078973016213        4.53388036379198        15.1593085284219     
**************************************************
     Configuration num.    569
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.044782067703357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79964782184954       0.184393434975261       5.258340262126300E-002
 -2.401882388620575E-013   7.92433188284421      -0.122733621678526     
 -9.436839551246635E-012  8.304044056104648E-012   7.97325565536060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45315680542292        4.63014427664604        7.29465826986909     
   3.25989195058864        4.44364432009923        3.44360987691250     
   7.07825919483548       0.799510933163473        7.30536643199842     
   3.13337688080827       0.640983209256335        3.21594648943911     
   3.37755734963668       0.727884501530690        7.05780976030755     
   7.23941951238523       0.621086783296198        3.41734266745632     
   3.32733675021886        4.43422880044328        7.05198476435973     
   7.19023240839578        4.45607028056893        3.06933371662632     
   5.27651139757937        2.38205076700993        5.14230717217858     
   1.22322755878256        2.56521035414440        1.16239313057604     
   1.27195010123882        2.43825590529234        5.15263558526395     
   5.01811235280831        2.67977329259643        1.11762283058611     
   5.08812488513584        6.42600610289098        5.17379814411603     
   1.30419060336288        6.44744766316232        1.02258247971087     
   1.25639929703921        6.40544637691535        5.23159835687549     
   5.06504759176199        6.55552394504691        1.10260306404574     
   5.02170546685237        2.69934694248117        7.17549511854526     
   1.10792868989484        2.68999696852017        3.16390509308744     
   1.26259602718799        2.42502508401807        7.19528510410956     
   5.39813683080575        2.54529811827079        3.14254267907598     
   7.24501076532276        2.35270645427287        5.36565628687595     
   3.12738926851732        2.32626758823061        1.20562352745680     
   3.22359420869646        2.47475274834148        5.09560231155037     
   7.15359429531272        2.98247639035198       0.963262083364537     
   1.41533416203244        6.30084866238521        7.24156689968056     
   5.28176363776172        6.01202598408627        3.25175169094223     
   4.85075577021422        6.73765235857269        7.12950551094930     
   1.49586223152191        6.58684331976562        3.25000795492203     
   3.12446838624360        6.04866042438013        5.13846175328224     
   7.19320949632386        6.25132283871482       0.948974066980006     
   7.10966057333895        6.72844586393753        5.18174260463508     
   3.15966212944803        7.18801636808264        1.20458037444038     
   1.08609254034220        4.36469490270304        5.17874854149842     
   4.70313784716967        4.48742323225830        1.01300634975017     
   1.58796940499974       0.508934826009310        5.29046690926919     
   5.02542568005819       0.598076790939260        1.22291376447297     
   5.09007210182223       0.473202739235232        4.94461039178443     
  0.818402402873868       0.463876038927669        1.22857696587931     
   1.57046272376514        4.48297479327563        1.16165850954670     
   5.61269760497705        4.39067240025647        5.26755239302867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.066759454974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.31712913815934      -0.311847148244852       -1.71998266194644     
 -7.287348998710794E-002 -0.147488306254829       -1.40730730569850     
  9.316674779669834E-002 -0.466967685123669       0.409925374301505     
  0.320958210110101      -5.071856757182159E-002 -1.519434787764778E-002
 -0.736643841252662      -0.279446770389645       0.749328191058288     
 -0.253527590371343      -0.534614033296599      -0.550983462587262     
 -0.515486269682351       0.185378623905472      -0.196540994763269     
 -0.846490678171386        1.15605222512402       0.604685911553426     
 -0.332368415374145        2.63228090232910       0.163848954707344     
   1.18558918638676       -1.38686563920528       0.502572261028487     
  0.468851035321993       0.509241487151948       0.503016991330474     
   1.47335062510004       -2.55674220457419        1.93141482306556     
   1.86965525944432      -0.475801808501563      -0.782952026864365     
  0.801077261677443        1.55135757360066        3.99428139853777     
 -0.147171726208216       0.257880164466664      -0.778298383225331     
 -1.105413136121037E-002 -0.465283169712357       0.553692812113491     
  0.226120338671682       -1.25674863342460       -1.08877332608649     
  0.677024852912867       -1.26437229477906       0.285280608063662     
  0.604030728514097      -8.689964917942485E-002  -1.04683349695855     
 -5.156427440029397E-002  0.199611125170278      -0.172513068549865     
  -1.98665221214663      -0.702821387984330      -0.176137390510844     
  0.213194802831702      -0.246188849541480       0.352502351793094     
   1.19049703886280       0.809781456603173      -0.182957699215967     
  -2.23242797908681      -0.462680848686564       0.541068016048845     
  0.111656725909036       0.184735761408084       -3.80345604114485     
 -0.716039338433439        1.02948679057466       -1.35283271602405     
  0.513060498682917      -0.471999570235666      -0.137422690519806     
  -1.04596919869620      -0.439046378137765      -0.573660297494783     
   1.83622033072747       0.401935093756221       0.593311490383562     
  -1.74925013637447       0.383337940465723        1.10292678439871     
 -0.243471033394026       0.478591975664016       0.487564398887367     
 -0.674270318964869       -2.08521544227324      -0.524852143170823     
  0.151876202275443        1.11653177869646      -5.354728729494961E-002
  0.497894104491347        2.73219069771193       0.788017774874130     
 -0.295703479006396       -1.36265467480507       2.928829782627228E-002
   2.08118499862879       0.642875782240955       0.111233002453414     
 -0.602282164056893      -0.929077489444233       0.272299923081865     
  4.295514726603258E-002  0.725239050288653       0.100918446661107     
  0.359726705556480       0.259478952583488       0.156965850840300     
 -0.898711075410192       0.749851224645307       0.316801959850094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.11351240214723       -24.6879669698746       -12.9099792080830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9380723686737        17.0749443940154       -3.90209457014740     
**************************************************
     Configuration num.    570
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.044782067703357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79133717675814       0.175245355629910       5.080848868035998E-002
 -2.247691505365067E-013   7.93528650461482      -0.134431223035122     
 -9.440948681791012E-012  8.317270408779145E-012   7.97873370304907     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43972256864920        4.63926098772451        7.30881040754361     
   3.26947070806704        4.44789935119626        3.41043805172481     
   7.07476929913245       0.805776581706867        7.32034022258484     
   3.12007532744143       0.619758586601703        3.21987329521174     
   3.36881134614816       0.748131750827035        7.05493369402870     
   7.22101901665758       0.619815828020926        3.39111095708387     
   3.32225791045639        4.43401365832554        7.06723463266544     
   7.16280147981872        4.45360053970764        3.06849817434078     
   5.25167197216363        2.37167055721346        5.13918029492389     
   1.25734504622558        2.56484745321235        1.18207245775142     
   1.28170637524684        2.42768324138588        5.16823363426386     
   4.99171648467906        2.68092132002989        1.11718639854086     
   5.11044562603280        6.44455985980440        5.16022736619705     
   1.33063847425887        6.41386062695737        1.01930705594437     
   1.26804498374918        6.39392297108441        5.23036421774322     
   5.06154730293572        6.56436915080192        1.07637268003276     
   5.04334894130045        2.67383829283501        7.18160908180659     
   1.13874541399150        2.71372483916211        3.16315865830283     
   1.23348065340917        2.39046975609490        7.15788805305350     
   5.40849074672030        2.50780686021002        3.13985807098026     
   7.22516438451269        2.32463373129187        5.40768321547838     
   3.15146266324311        2.34745788208463        1.17617097989620     
   3.22880567835567        2.49134997501364        5.03086132498815     
   7.08636684096116        3.00712412468621       0.981339759009348     
   1.41115281764312        6.31317731752421        7.16898930611255     
   5.27716130566941        6.01642464650270        3.31691742443181     
   4.78304840165906        6.72471754485730        7.13608339532277     
   1.48736857872714        6.54786032142080        3.23802526286327     
   3.13206750618277        6.09718339072775        5.15980740421058     
   7.19565635879596        6.21351455122868       0.953188851133231     
   7.15208142416960        6.70320192246571        5.24036963254725     
   3.13864310652639        7.19101353320135        1.20467082473319     
   1.02559521748870        4.33586044672300        5.21120853189324     
   4.72755346032590        4.46882338438478        1.06600151745025     
   1.61194196262617       0.494998699272770        5.30301930140672     
   4.99549649692988       0.529704095890349        1.21731294466275     
   5.12679858827746       0.446112066530818        4.93781337613218     
  0.900262236193443       0.487614596876552        1.17424394077884     
   1.63126477443040        4.50174622551220        1.15434856397072     
   5.60263774887147        4.37410492463556        5.35131691705172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.016168611430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.31628572643181      -0.683271337135631       -1.86836153612558     
 -0.199848660020452       0.102354644046884       -1.01818493260107     
  0.197286255963603      -0.429416056512839       0.432908505262360     
  0.299646263652614      -5.647790551100002E-002  3.952417067354824E-002
 -0.784346107905761      -0.519914515851065       0.778901221500271     
 -7.035537379402954E-002 -0.500901404846123      -0.481598486879325     
 -0.252414146557935       0.311885039420544      -0.278594076528045     
 -0.652629512050411       0.951336290216773       0.625420137211650     
 -1.313393420695697E-002   2.52680349296808       0.323658933124264     
 -0.113458989126023       -1.26151362678190      -0.518587626452303     
  1.045541873362712E-004  0.456531819004114       0.231922770146602     
   2.46635767624031       -2.98240473971276        1.85782432691545     
   1.52031165531924      -0.890451548860269       0.447010568913321     
  0.567509092813996        2.15713515703970        2.51724443261187     
 -9.333915263532325E-002  0.359825258443676       -1.15349356764970     
 -0.129997629947838       -1.09989990344491       0.547499929014241     
 -6.870130765967151E-002  -1.19571589703045      -0.955490781176145     
  0.533737769599319       -1.21443660437146       0.280777975889016     
  0.694830135357659       0.119325851650925       2.481556767220094E-002
 -0.105325037753578       0.279453803608134      -0.216860745030402     
  -1.58489933111960      -0.731894549104119      -0.568961012035061     
 -0.534492621930660      -0.403345766542524       0.401488733955708     
   1.04168970193507       0.697196193672145       4.095817383646499E-002
 -0.677920171729915      -0.731263210056756       0.689112443284334     
  6.595998015566189E-002  8.778415974155622E-002  -1.24135446280423     
 -0.501683481330881       0.805107256630447       -2.09482218795780     
  0.649692666046697      -0.551746873817260      -0.219773806017768     
 -0.950191306258304      -0.311549064627194      -0.733752134176906     
   2.03562220942036      -5.288355836638733E-002  0.113977295046773     
  -1.60336601657570       0.786994895563828        1.24858230236177     
  -1.02835200022437       0.592281803745681       0.238564847610995     
 -0.364843807194546       -2.29611079369773      -0.582028408628581     
  0.448915248854106        1.43474701637655      -0.209106500600372     
  0.249744649648125        3.34451228367681       0.527814817765848     
 -0.286498508468623       -1.37401643543310      -0.239082626856386     
   2.24147070222615        1.49777194129192       0.280766903868939     
 -0.608877636926813      -0.433109792960323       0.203800067728023     
 -0.378428898973131       0.349667061330844       0.495622546895300     
  0.275587931690152      -2.724194344320529E-004  9.766030411048192E-002
 -0.968252656475239       0.863637813082642      -6.324611073175861E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.06268394843685       -22.0977307378235       -12.8967136113972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9190153234722        17.1433772083619       -5.95908275115820     
**************************************************
     Configuration num.    571
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.044782067703357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78265628161304       0.164385695661801       4.701142893943269E-002
 -2.103653395211797E-013   7.94377859118697      -0.145510260157259     
 -9.448461418987932E-012  8.319194535700332E-012   7.98562951505618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42238115704500        4.64501886656183        7.31848093305894     
   3.27839435016090        4.45125675931956        3.37441648588439     
   7.07186399301034       0.809493143277552        7.33576030545224     
   3.10676835458052       0.598074593740946        3.22252079087553     
   3.36040438181736       0.764225643381007        7.05335843856998     
   7.20092350153369       0.615272355614780        3.36226852621215     
   3.31524220705886        4.43146155646332        7.08095885189085     
   7.13457981067633        4.44952469307654        3.06838385964672     
   5.22872124972609        2.36713530429967        5.13511188959265     
   1.29249699160507        2.55765447994436        1.20133790726438     
   1.28896064557893        2.41600320160210        5.18521698862574     
   4.97312650061460        2.67508515956767        1.12009077277816     
   5.13525430002318        6.45566999715775        5.15004849937989     
   1.35544361295694        6.37975391202203        1.02197387829423     
   1.27881891916929        6.38018190908546        5.22747787363211     
   5.05552441300337        6.56868087467286        1.04930306022604     
   5.06182061689460        2.62625513494838        7.17022324810549     
   1.18353613494447        2.72062096960312        3.16151260893026     
   1.21373647753613        2.35135978329527        7.12188434054065     
   5.41557839216061        2.46839638297710        3.13613424617409     
   7.17601595130800        2.27999467777993        5.43839218407599     
   3.17201573258735        2.35569742156586        1.15621732206504     
   3.24685669393908        2.52002375689252        4.96494037227114     
   7.00831201206554        3.01605113174130        1.01103884728110     
   1.40794145156943        6.32771542233560        7.07846442891906     
   5.26162400340470        6.03043658544789        3.35092554722433     
   4.72699509220501        6.70390608443518        7.13820002229596     
   1.46061928468081        6.50650568577736        3.21845597662713     
   3.16847414977517        6.14160052483835        5.17989587118333     
   7.17984146812490        6.18565146302834       0.974321035732432     
   7.17936061930077        6.67993790603546        5.29859910898432     
   3.11667331061297        7.15829881554508        1.19931733995838     
  0.973291464567361        4.32613597014387        5.24063544797559     
   4.76107616037612        4.49659541518100        1.12647227001014     
   1.63258931551820       0.457624308597399        5.31356644462235     
   4.99103148511071       0.480124717774670        1.21056895428844     
   5.15196428951651       0.408114163939126        4.93503986500195     
  0.977813956364321       0.516726038194952        1.12717657486873     
   1.69169923364980        4.51738662710180        1.14789400554679     
   5.58040008339699        4.36697053625602        5.43046955215002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.889681203811     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33116607470503      -0.982383448427869       -1.79029810238735     
 -0.277380625404118       0.284297113215480      -0.709844465081588     
  0.242314184241074      -0.456163238105824       0.434480396306876     
  0.292520884504027      -8.614832891810802E-002  7.854770890057776E-002
 -0.792220733722806      -0.772520070557788       0.744466486759025     
  3.349095444580460E-002 -0.454068551139089      -0.377814634344025     
  5.692873438907541E-002  0.380165436039872      -0.360117034825332     
 -0.438272471749412       0.733205944218181       0.632986286062551     
  0.290482203532644        2.10937232545482       0.408178255365139     
 -0.948478783781175       -1.02748007180383       -1.15575767708202     
 -0.430595105490965       0.317541705669472      -0.257355024426191     
   3.39504490518697       -2.20472262789692        1.45229192715998     
   1.22685600015270       -1.21298767109405        1.56726632252523     
 -3.246860781048273E-002   2.71743593684275        1.15069059267711     
  0.249130694688788       0.289610553791968       -1.93599662220733     
 -0.100705121927878       -1.90588576718989       0.689056997262957     
 -0.391763496458796       -1.00437671074750      -0.402458690805395     
  0.241629851855788       -1.04919504385078       0.284517649007250     
  0.762435027892160       0.360634557478409        1.01240270311288     
 -0.217223926583222       0.350444013097767      -0.194889934307074     
 -0.543132553210375      -0.530628964815568      -0.926351317806680     
  -1.38056649813437      -0.539084515586378       0.406143723914112     
  0.415765535269816       0.488949357434560       0.309019306866571     
  0.563109556747520      -0.855558939784148       0.586322812646639     
  8.110676444662260E-002 -3.473948324114809E-002   1.73290763678334     
 -0.233069835951331       0.500219392822955       -2.56880363313637     
  0.795016968811762      -0.550361163171868      -0.350320670271836     
 -0.797133806891994      -0.223548540735713      -0.876780744950440     
   1.56493124228015      -0.394712725527561      -0.372292921085298     
  -1.21964955987605        1.08033600670849        1.19767955716096     
  -1.59995709619866       0.679369751519548      -1.533880645468878E-002
  0.228902480845831       -2.03371422245668      -0.490832449219125     
  0.634215383376625        1.25153744856028      -0.402899782127276     
  1.297931874206675E-002   2.51822189504296       0.123909100519519     
 -0.250754100636392      -0.857267469725516      -0.512726410445324     
   2.10933674020454        2.27872012570985       0.412786378777522     
 -0.672122733382863       0.399282918800268       0.149401557703739     
 -0.700915657190112       0.119977965606024       0.731700571737699     
  0.147209518878944      -0.586818656106802       3.120417566995615E-002
 -0.992928907932678       0.906692341320147      -0.433744374279566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.22714629116278       -23.4747868527141       -11.5378961436823     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0029639546190        16.8788002944662       -5.69404048796484     
**************************************************
     Configuration num.    572
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.044782067703357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77574524063001       0.153406422349013       4.290397694138608E-002
 -1.980226900361934E-013   7.94973507970428      -0.156917718580691     
 -9.457515752439392E-012  8.334607587369260E-012   7.99364686478389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40301708842404        4.64717616772441        7.32382682194836     
   3.28779602237630        4.45262782857960        3.33645349568296     
   7.07309826823234       0.812107282999570        7.35299759155571     
   3.09308505499185       0.576744454312675        3.22577822998433     
   3.35167232559679       0.776860968140346        7.05314501597765     
   7.18197979282395       0.607060853299602        3.33353729036188     
   3.30925960624020        4.42908436231548        7.09199357540778     
   7.10720679001754        4.44412110248333        3.07076260916764     
   5.20971726058601        2.36740880127705        5.13206387246654     
   1.32670915811179        2.54547899066579        1.21825932360551     
   1.29498589851940        2.40465448354223        5.20251506975544     
   4.96364419361627        2.66434185672076        1.12827982331980     
   5.16169416629413        6.46278603325226        5.14439738992163     
   1.37809863859011        6.34899033292594        1.02678401349791     
   1.29012343559025        6.36397745292990        5.21961051085500     
   5.05125427393647        6.56515541014549        1.02334777632368     
   5.07206311761029        2.56171461534421        7.15354922654234     
   1.23549981907424        2.71041554859945        3.16353484083610     
   1.20777166159360        2.31766459828260        7.09653580602268     
   5.42294166546287        2.43111489184408        3.13111930644097     
   7.11997177079371        2.22347241269707        5.45102019997122     
   3.17890814101109        2.35173008532645        1.14352108747399     
   3.26876685326513        2.55709462622712        4.90439966918456     
   6.94106617574284        3.00908454327894        1.04389369497888     
   1.40720285727334        6.34235798571625        7.01266654943499     
   5.24056184759961        6.04909310376010        3.34376813252261     
   4.68514051206272        6.67397044973009        7.13885699031480     
   1.42375891863810        6.46184877030856        3.19459602226809     
   3.23319777181191        6.17514741759633        5.19063463831134     
   7.14869729719263        6.17440237373814        1.01491573761319     
   7.18101026823079        6.66056428500124        5.35187272151191     
   3.09820803389282        7.09580237538575        1.18797908995159     
  0.934251744094443        4.33309639105382        5.26627367233100     
   4.79103056550488        4.56077018006619        1.18798336893771     
   1.64846441590746       0.406827130237762        5.31996925515193     
   5.00893990366306       0.459710072998068        1.20933113829629     
   5.16228057511387       0.370185402088364        4.93685197570765     
   1.04709573450331       0.550666943620525        1.09166965275798     
   1.75294864379989        4.52359557102790        1.13976025009299     
   5.54288855921251        4.37119039631783        5.50625740446837     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.679404563878     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33944796982863       -1.04597456299942       -1.48851950194064     
 -0.309088150263771       0.451905537165313      -0.480980627533987     
  0.223049735839240      -0.545904700298375       0.432426392166512     
  0.331608538299727      -0.157725220690853       5.317211610138955E-002
 -0.749803467738781       -1.05496608294066       0.702144578696785     
  5.355580145642271E-002 -0.455971704296796      -0.284031540298992     
  0.328418765358685       0.403275109648585      -0.460313611633570     
 -0.245807705555667       0.590285947202953       0.625550708277563     
  0.523026507170233        1.68734139998076       0.437942517688818     
  -1.51689553968990      -0.686461940333657       -1.42372017160497     
 -0.671350512175037       0.256565957909645      -0.937513282360986     
   3.78618039304094      -0.962080835251414        1.05424986016628     
   1.10703810631604       -1.66039615351504        1.86325614736960     
  -1.00234672644983        3.01780738026762       0.600963371217516     
  0.491750794819904       0.174197660823166       -2.72535940928767     
  0.107955832669284       -2.12868564784264       0.946546352596045     
 -0.628234539079938      -0.791145576619104       0.177096388577012     
 -9.096870879044211E-002 -0.858542570728577       0.281873945315932     
  0.743402135651065       0.545334914120436        1.73450542890862     
 -0.353090903088834       0.435395211558413      -0.111177746749557     
  0.586510881400765      -0.197630007387118       -1.11531105343755     
  -1.56340920143505      -0.583425529576309       0.372902301183097     
 -0.322913905869404       0.212774541622079       0.604409567820225     
   1.39977852465624      -0.812253266352650       0.324823934945595     
  0.187673022234988      -0.147487566449153        3.75138262303962     
  7.427822081932211E-003  0.355492297766053       -2.28235160778408     
  0.883013855546427      -0.414176184239636      -0.401951464790067     
 -0.620874024347583      -0.151139647451179      -0.930222215041933     
  0.395072581741911      -0.588255877152667      -0.711322090398989     
 -0.691629640392781        1.13801770005920       0.879706848669496     
  -1.56002056567022       0.682525523320540      -0.197404479095073     
   1.05609486279563       -1.39390623880964      -0.258642266712937     
  0.744440458603243       0.729828217236869      -0.589209402566850     
 -0.275025689774841       0.778869326782298      -0.294484027551095     
 -0.206801505346547      -0.101133362623608      -0.733840586892268     
   1.75489208492677        2.49749794324352       0.457956231423804     
 -0.743684760733292        1.31306207287719       5.549760702491336E-002
 -0.906378462547147      -0.175939999727164       0.845569358961065     
 -2.964010203753720E-002  -1.13899947871777      -2.289374789175114E-002
 -0.889714034752491       0.787174823440446      -0.756884892878365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.44637580387862       -25.5993158883395       -8.73151231035445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.31842594785115        15.4833317746857       -3.97854401344590     
**************************************************
     Configuration num.    573
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.072729971087670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90966792144523      -0.125740735008565       7.646760034170108E-003
 -3.834464552081010E-013   7.84271269163476      -1.874976728702346E-002
 -9.374765491185833E-012  8.192810915219367E-012   7.89402352006867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40657289646461        3.80098833136235        7.33344470741143     
   3.59102578393190        3.97639233979871        3.33088773292590     
   7.43056038642812       0.122799462463446        7.22747264300112     
   3.58549900850525       0.317920950503719        3.35642042346313     
   3.76654283569387       0.406974136631899        7.46374126865591     
   7.73420175673875       0.371994652187432        3.46619254002207     
   3.49063820603854        4.07650133663474        7.30848399393477     
   7.81611193575284        4.01186224171073        3.25547253493051     
   5.48461705186082        2.18448431425924        5.31152340240763     
   1.56706820894768        2.34896430191894        1.24588372763341     
   1.66233234821093        2.43481537358291        5.33825198525040     
   5.47631685782287        2.16311725491845        1.39672351186438     
   5.32411440868485        5.89475455931581        5.39941836118280     
   1.35871724926390        6.28246191779250        1.30896244553337     
   1.46360017165203        6.16683860663966        5.14721812780573     
   5.47558615748780        6.06595471067198        1.38549107043202     
   5.46076718058902        2.01208424401353        7.28524181188021     
   1.46275514973196        1.98469205015332        3.41054929701643     
   1.48556152647705        2.56914583886923        7.24649574434029     
   5.54018868009060        2.72464523113718        3.36640150831152     
   7.46477376799035        1.80853916567925        5.43404086952189     
   3.42489922351008        2.00388898003609        1.72841156925112     
   3.60903600520267        2.54327191990681        5.30514232706906     
   7.47789975470689        2.36270593144680        1.10648743082401     
   1.29206575407985        6.41209270022451        7.08798574068971     
   4.99838269470062        6.20416777278403        3.37385208125591     
   5.87195415242227        6.18904365701224        7.25111429506633     
   2.01037739218450        6.15386164693781        3.11768828548391     
   3.43988092749506        6.00637824852890        5.66779110134760     
   7.34284091304621        5.88355456643701        1.55864925036206     
   7.56290035051728        6.11831216311283        4.75689548354093     
   3.45522505956938        6.30164467086234        1.07416472400613     
   1.71441842839370        4.23869077519783        5.29150835254348     
   5.08869074319374        4.19620389870794       0.895878517677527     
   1.54755502566903       0.278648118101077        5.33286947386096     
   5.66856853240788       0.217839533184193        1.50138789113705     
   5.39649539458861       0.185174938721029        5.07655408063469     
   1.21830096761087       0.315976372640746        1.21871044031542     
   1.65402410218199        4.27513427028591        1.53671502444612     
   5.77522826434699        4.15151135527573        5.26459368229975     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.689968557279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.544978248380499        2.02810410190458       -1.27374988310403     
 -0.568362789491642        1.68101432442954      -0.709637698219002     
  0.436313783453837       0.572755425648913      -0.146824404178516     
 -0.293918015175566      -0.941399942287638       0.562707093385168     
  -1.36316879982029       -1.58324384223839      -0.605004194295917     
  -2.12625195843492       -1.43696627648975      -0.460606827539286     
  -1.22434878733788        1.13644300528748      -0.613999851183356     
  -1.10391638004316       0.134173709680583       0.373706129703512     
   1.60943666114556      -0.110993638328459      -0.282118711164363     
 -0.830017974593882       -1.92070883067184        2.16260848571970     
  -1.58187219856102       -5.20021809775907      -0.212158430815015     
 -9.298436388756573E-002   1.13597636941551       0.137938706158126     
  0.838796349593399        3.37625803135012       -2.20734792884195     
   1.86458160882392       -1.63666502628891       -1.12810419201172     
   2.48375490091763       0.493952201412101        1.64155303642114     
  -1.73982921565699       0.797173154040473       0.231782300529446     
 -1.671148266344512E-002  7.481175993539854E-002 -1.406793677181893E-002
   1.08908620305145        2.22992892585815      -0.921024392721841     
  0.713616635286395      -0.289903785432615      -3.697314502445406E-002
   1.17759158259664       -1.69224424344015       -1.24036927494429     
  0.389280036112105        1.52336081757918      -0.279928428633591     
   1.54517287003391       0.481017765676931       -1.42775580589527     
 -0.850490996208296      -0.291895273287476       1.784673686397914E-003
 -0.535796721093760      -0.512434708993584        1.53371981147808     
 -0.681422732212408       -1.02741474875793        1.19667041720732     
  0.552427125390719       -1.66627944605468      -0.186425510546011     
 -0.642831794500309      -0.362119416948146       6.349066220200454E-002
  -1.07684570611139       0.495366264596182        1.89523956893315     
  0.884847139645403       0.280191832313062       9.810053450040028E-002
   1.07532662535028      -0.233942531510772       0.276528403939865     
  -1.31594572221318      -0.395087005537695      -0.223141695284687     
  0.195995691204119       0.549402159383788      -0.660370231297005     
  -1.39712355397827        2.49961811291588       -1.14094295990069     
   2.06575830720905      -0.902163241875701        2.38176885295909     
  0.790379979783306       0.563106919853931      -0.303798673458985     
 -3.025650734986644E-002  9.385587555683569E-002  0.358419733120733     
 -0.319572676869611       0.459579211254556       0.687596738882778     
  0.314160109418745        1.49232955391134       5.933308799370542E-002
  0.140964923770507      -0.487977776333936      -0.533331394951592     
  0.163427142465573       -1.40472895480122       0.941388170659652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.835759490981533        9.29546954223223       -9.41080306046278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5801008089033       -9.78877582293359        13.6651771070693     
**************************************************
     Configuration num.    574
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.072729971087670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92147876842379      -0.127050906662998       1.488002799403671E-002
 -3.920433833570348E-013   7.84892438216643      -1.069387824330789E-002
 -9.371412042611196E-012  8.190206539985765E-012   7.89252143006657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41808278079309        3.80781407917844        7.35417698766302     
   3.58985408296197        3.98231872429029        3.34145441383788     
   7.41206464800971       0.130813209797722        7.25091995882676     
   3.60078407651657       0.319876887664064        3.34587770237419     
   3.77516064608332       0.409441016738272        7.46273789704681     
   7.74883783367928       0.368826868711954        3.45448299598741     
   3.49798544634137        4.07800926185360        7.32597597873491     
   7.81562813830244        4.01218117833147        3.27378738530555     
   5.52665559140977        2.18597360700642        5.32578127323502     
   1.58051384517838        2.34399260014233        1.27358026589931     
   1.64951230307234        2.42181326149130        5.33818351048034     
   5.49660017185025        2.18076973310994        1.40096290967439     
   5.35843085821083        5.89017222459335        5.41028421818866     
   1.35279020756545        6.27987242999803        1.32582910611500     
   1.48969707344553        6.15081154421801        5.15493633074363     
   5.48626419096553        6.05445839580229        1.40175007778368     
   5.50087991539145        2.10005619060873        7.32237014870086     
   1.48399576561008        1.95735744386517        3.41402724715718     
   1.48006581629866        2.59441586407070        7.29249300930215     
   5.55038023072590        2.70666028812704        3.38260912950281     
   7.54659454749105        1.84157094381470        5.43342790510617     
   3.43757514397409        1.98799394409586        1.80033839313040     
   3.63075643813150        2.51836596722986        5.34560007844814     
   7.48421265987361        2.31605440583506        1.13559175519948     
   1.29339422672427        6.41564846816365        7.12074429809412     
   4.96430153184493        6.15043764353909        3.44126520026243     
   5.87792594742933        6.14047174792089        7.19437950410720     
   2.01606141091122        6.17384639065901        3.13874012990604     
   3.48938878572333        5.98274683961342        5.67569537183714     
   7.39659869091623        5.95263001022832        1.60301375978199     
   7.61734482367637        6.12030944870237        4.71256267749533     
   3.47809542958325        6.28983242982430        1.08100415314611     
   1.75537109970963        4.21714745809745        5.27325451247631     
   5.14941109173043        4.23691494845704       0.954246396788924     
   1.53947964925292       0.264730976706305        5.34552901865515     
   5.70996572014384       0.171903688488282        1.56735020508308     
   5.41423435879620       0.190107088511532        5.08812162997911     
   1.18900742680979       0.333633248957271        1.21809664549589     
   1.66756151277257        4.28612311328366        1.54562829612612     
   5.80197254690148        4.15372785757730        5.27354404781164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.838832198631     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357484376308686        1.80102556014063      -0.998528912080994     
 -0.447603293371529        1.45982649379850      -0.484852969068603     
  0.649424278425059       0.493606054755085      -0.126713048996895     
 -0.164927055031378       -1.26908919972793       0.950287964499951     
  -1.18449336846942       -1.30143941171257      -0.558036817866676     
  -2.13665472000890       -1.39821153956832      -0.441474307079967     
 -0.860905589570018        1.06041195000617      -0.313835334663576     
  -1.02936078734427       6.731178167081753E-002  0.300564482260572     
   1.28452971139931      -2.845325977727349E-002 -0.313437473975478     
 -0.922985355117921       -1.85552344405529        2.41132637761516     
  -1.18569277347693       -5.17892436589447       0.321566666416561     
 -0.217025714478388       0.430145140828829       0.909682798002908     
  0.362283087240071        3.19684474073504       -3.09336519614274     
   2.31230887149269       -1.07384085399271       -1.16433725893972     
   2.41899614172527       0.824468246227754        1.66111754618646     
  -1.29974378433686        1.25446172721445       0.723333219981845     
 -0.343503843610833      -0.403950927673712      -0.584142347086195     
   1.08532254666433        2.28978216013460      -0.810583917833597     
  0.870755066697175      -0.205195931289870      -0.937024772198506     
   1.12906055810548       -1.56300498604531       -1.10194694932817     
 -0.232625958395919        1.39026337805341      -0.191179427715279     
   1.40197060497968       0.928950645466709       -2.15402521267845     
 -0.744686560751525      -0.365898229392044       6.397124281112558E-003
 -0.198479296396827      -0.119244780347513        1.21123839113557     
 -0.633709162946570       -1.09340915415177       0.950604697788784     
  0.714004840115667       -1.38393168067219      -0.775521901745525     
  3.146730603124867E-002  0.112459931272642        1.51103028814057     
 -0.989106705275619       0.449463848582135        1.68681394302971     
  0.400065690739274       0.314723229442691       0.261247025609601     
  4.129115770983089E-002 -0.536352414402774       0.145214593052792     
  -1.43798304300131      -0.538608665726476      -8.741719146113363E-003
  0.307765672324796       0.630150785158332      -0.631365692395445     
  -1.44327726670723        2.72558840001670       -1.03218523748396     
   1.38534445786684       -1.84840800872235        1.64198848948315     
  0.864042929897439       0.376916102774801      -0.225472698138993     
 -0.226742710992225        1.06604946604577      -3.367972073458814E-002
 -0.165880026531625       0.492812648449265       0.809167540739170     
  0.556115811286741        1.02406105327829       5.012025708559066E-002
  7.203462469223054E-002 -0.620385773205610      -0.438731907768901     
  0.317022574804382       -1.60018971465171       0.856081872895316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.86046078500609        9.54378427729931       -13.6468770595365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2136920818574       -7.37720811515305        12.2915279981953     
**************************************************
     Configuration num.    575
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.072729971087670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93273896261269      -0.128474162252613       2.181039939114812E-002
 -3.939994346499486E-013   7.85501214136351      -4.580375998504236E-003
 -9.365507295554135E-012  8.190933859752379E-012   7.88979968450700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42706934489402        3.81867217628792        7.36843464605609     
   3.58775308747334        3.99415894982055        3.34805382044084     
   7.39461647407883       0.140486476394889        7.27198020615391     
   3.61518980299529       0.316687350453198        3.33726196285216     
   3.77947100417332       0.407994716384106        7.45878877661299     
   7.75693489822237       0.364590889478824        3.44088011916102     
   3.49965845691813        4.08270390358997        7.33998914753241     
   7.81226776237297        4.01208741868879        3.29045242099503     
   5.57022091852763        2.18624438842075        5.33775307911466     
   1.59034522686936        2.33521150763727        1.30559861519957     
   1.63428459570059        2.39751501203941        5.33666889136062     
   5.51766730445082        2.19896183999460        1.40687594020736     
   5.39256405730354        5.89289919441551        5.41121965614217     
   1.35235108537969        6.27567285897144        1.33789054150471     
   1.52020389829768        6.13855040779757        5.16301007102858     
   5.49494665914823        6.04576535542212        1.41857825614652     
   5.53761190757669        2.18198818497576        7.35318377346859     
   1.51760637311520        1.96628952028478        3.40244224878307     
   1.48993152822114        2.61996614416874        7.32925945718332     
   5.57991581389795        2.66332360053977        3.38552322760679     
   7.62750394676933        1.89786543312525        5.43080453388649     
   3.46795064137425        1.98876474428030        1.83847841723257     
   3.64571320007498        2.48152882931330        5.39092681522233     
   7.48468456937112        2.26725749260602        1.18004862013942     
   1.28286853421112        6.39610172777052        7.16107417832507     
   4.94276073190087        6.07815521449416        3.49327458076710     
   5.87881759033011        6.09418619507561        7.16498981184210     
   2.01132928118088        6.19554541685583        3.18174168599127     
   3.54334004794749        5.95691133570062        5.68243181177428     
   7.44671413614044        6.01301486195057        1.64682777892832     
   7.65302205752017        6.10664092526079        4.66789045663984     
   3.50403061629044        6.28878787729934        1.07511405775391     
   1.77227119890592        4.23029686020703        5.24260345346752     
   5.23039757101940        4.24794674136201        1.03295386217434     
   1.54136566264677       0.257553140983204        5.35405058619053     
   5.74596946731762       0.137604968925141        1.62869708781377     
   5.42850654245829       0.203004475153002        5.10970606777901     
   1.17037628754864       0.365526029051832        1.22259573715970     
   1.68111509837856        4.29056613893512        1.54512070634073     
   5.83796779319400        4.13372918608840        5.29244610436233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.409784562165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.204928062088226E-002   1.58983273314055      -0.690899511045371     
 -0.295597073957375        1.07154869403500      -0.247233537263532     
  0.826594508387653       0.356479192820916      -9.079848031272998E-002
 -5.577816304395971E-002  -1.44722306161163        1.16748505779433     
  -1.06226388956228       -1.03622391731935      -0.567178058388833     
  -1.84634375524242       -1.19961691977829      -0.329180045796715     
 -0.420402722594368        1.03142778659405      -4.480658246674440E-002
 -0.934067627735864       5.140026907978577E-002  0.283859588925426     
  0.675841610394002       0.112336916445694      -0.386605750015468     
 -0.963723657798716       -1.60742082082016        2.25004394847495     
 -0.298102356663068       -3.77717857604257       0.513418188147167     
 -0.363547362462860      -6.347287771506525E-002   1.76066771028547     
  0.454951251351014        2.47899125212726       -3.76272756936784     
   2.78841288036737      -0.493612176133717       -1.10948471502607     
   1.77660005898856        1.29394963389471        1.46228209632609     
 -0.823612233969883        1.72469375769863        1.07332711637186     
 -0.553621106721116      -0.794800019644617       -1.20092110927023     
  0.779429382015639        1.88194379653888      -0.630445363302145     
  0.925774650265683      -0.222311585034717       -1.32379347465857     
  0.867668000067531       -1.25776462238545      -0.744372754691139     
  -1.16429320331548       0.977233125129190      -8.608711898225431E-002
   1.00974401008879        1.08682335801275       -2.58907355888615     
 -0.377132262077772      -0.417672057660379      -3.684176980700379E-002
  0.303397000312681       0.266106402170666       0.868807320977742     
 -0.530616403488413       -1.05706679705943       0.652903974826398     
  0.802790596478794      -0.809394531349561       -1.32639965828908     
  0.578293948860280       0.493239955078004        2.58728393402858     
 -0.778039583245743       0.363310407629040        1.12731233300857     
 -0.218478882106801       0.404568689528708       0.517694844741409     
 -0.864551456236276      -0.828253242375692       9.083761479570134E-002
  -1.27182416727989      -0.490537517814356       0.362232565582889     
  0.338487468122471       0.553599893299018      -0.458467049276612     
  -1.37005913065919        1.34857600684751      -0.700058116240399     
  0.692961162354356       -2.47419676447011       0.844735521344683     
  0.848529640291246       0.327718452719362      -0.112079322019363     
 -0.453172412114353        1.58670446860147      -0.404705214589186     
 -1.140990128867271E-002  0.222410589058157       0.837475981849652     
  0.748339871360886       0.335710335581688      -6.256394392711449E-002
  2.594788508031928E-002 -0.558200802411478      -0.248332071645529     
  0.303455987673965       -1.02332301726191       0.756804484048822     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2945846960387        1.65202475600795       -13.0743629179147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.1345339468482       -4.37225818454154        8.27759650213062     
**************************************************
     Configuration num.    576
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.072729971087670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99110092483814      -7.108195608059835E-002  9.517720938709506E-002
 -4.458634121025342E-013   7.89300896173910       5.214718708719485E-002
 -9.343214562720889E-012  8.174969974642130E-012   7.86418200083186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50955318682729        4.11410580260545        7.48870201412304     
   3.50739486545125        4.13474208472164        3.40795004524062     
   7.29064363536642       0.251528833260438        7.44825794118816     
   3.75062035822722       0.233019749135047        3.36292488563911     
   3.71107840075996       0.358456485897689        7.39504280270369     
   7.65945166862459       0.334457446423977        3.32172109242853     
   3.47555357371885        4.19844124609560        7.45796447569992     
   7.67878957867984        4.05239271519136        3.49022101098165     
   5.82900604711982        2.23080462248150        5.41668685942832     
   1.60862095062897        2.23708150950928        1.53271612305801     
   1.60511783475298        2.10779115122898        5.37569971071077     
   5.69347825067793        2.28275904693536        1.57608171907864     
   5.71291272620583        6.08898289933321        5.22812276064992     
   1.52038615545909        6.22847371289968        1.42213550591045     
   1.77348895612362        6.18542055955967        5.35891111147684     
   5.56312471121697        6.11665376255991        1.62115499350648     
   5.61396121939331        2.26919493612431        7.41248659337665     
   1.90901624660719        2.23920741013506        3.46668574003619     
   1.69660080074560        2.48720098341034        7.28767627738737     
   5.91367123910991        2.05107965170016        3.56535734193800     
   7.71075846499840        2.43302019113440        5.46785597665005     
   3.68260882479795        2.25788444220195        1.23710602384858     
   3.68872779614439        2.11008339766174        5.53960135514343     
   7.73325521173634        2.23116441733088        1.72470994036211     
   1.01227603964563        5.85392480514623        7.37007496375174     
   5.27259898104850        5.80439743808130        3.45927502442185     
   6.02050741578078        6.11685774639873        7.64520332227466     
   1.98552879063074        6.53454953277881        3.33706630442401     
   3.62724797370079        6.02645049075407        5.84416603859273     
   7.52753884821785        6.11455071227903        2.03435951914318     
   7.50991447906531        6.17451756302399        4.90845258076793     
   3.55333184371920        6.38704433777660        1.12164352188413     
   1.53508116082716        4.13551337705552        4.97354803136000     
   5.82210229851377        4.27477160131211        1.73554827439165     
   1.75713694865041       0.219043887285820        5.50037356075474     
   5.59989615487451       0.274295669629796        1.69428017304187     
   5.61123687109847       0.113534419153602        5.56938076016982     
   1.45541879086769       0.216354776905805        1.19967688845392     
   1.78214200942083        4.28209248887999        1.59776725310858     
   5.95833236689899        4.29037517244788        5.61824401045762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.915432723912     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.134225869744660      -0.698794442386425       0.149191916729594     
 -0.222370458067028      -0.262914284111911       0.237392491021551     
   1.03855415306416      -0.298588152451358       0.121563173430743     
 -0.129794693260451       0.673630420846015       0.389475451247394     
 -0.199821836027684       0.297854979917650      -0.463551220904556     
  0.444538160707537       -1.05559785306526       0.438495681654761     
  0.376693884436978      -0.318044824205440      -0.203753736656158     
  0.125296767333976       0.769777119606662       0.109547186620795     
  -2.49219885346136      -9.190282733353704E-002   1.83777376630195     
   2.26649443707396      -4.786124364195735E-002  -2.15322460978632     
   1.48134413815523        1.25638455117174       0.691411794308140     
 -0.704129713451579      -6.697678080284965E-002 -0.354694090978653     
  -1.62289356213957       0.658706791902233        2.66306497477700     
  0.115876373169952      -0.471072615773599      -2.143328801627437E-002
  -2.27185548721636      -0.672924352149196       5.495250229139278E-002
  0.334313729823472        1.26620139075906       -1.34850081603586     
  0.609468183720729      -0.276766137107916       0.402473081787336     
 -0.179762536172116       -1.26174819270978      -0.938773347355323     
 -0.775242923116059      -0.284119868165658       0.919421841747512     
 -0.874357293931201       0.451470018199717       -1.20854656729626     
  0.122342950597575       -1.08671730937770       0.216451824255261     
 -7.271350969814409E-002 -3.877603332655378E-003   1.18513376954256     
  0.354323598523679       0.500406041082684      -0.859207169169785     
  -1.50197508655859       0.154395087091268      -0.454127348965811     
   2.00708324381699        1.54028449996609      -0.668449997202104     
  -1.02783385962852        1.27567391134429       0.888627415670774     
 -0.360393762393812       0.276822659925684       -1.21798652040430     
  6.457103121898933E-002 -0.594870562757619        1.02007536905188     
  0.390176984093265       5.635316209816463E-002 -0.597898563737382     
  0.905108856546381       0.317101099697113      -0.158426007502985     
   2.51433351646045       0.804763985505920       7.087061635806695E-002
  0.169192722481019      -0.783221178436656       0.349694050988841     
   1.08862967143339        1.75973433170429       0.853264807842921     
 -0.638265470189137       -2.77342703863172      -0.974901111777646     
 -0.455262640537453      -0.491652495081195       0.302161342273826     
  0.346960374165035      -0.383992236996418      -0.549861423473454     
  0.131832459978930       0.848738943268833      -0.502001303498933     
 -0.204509837782053        1.53803330036929      -0.275761769293082     
 -0.160669031341779      -0.617896706106075       0.386620758803947     
 -0.858936963216037       -1.89556569653955      -0.333989400123757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.8424908120531       -19.1257395186374       -10.3652847247661     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.8068041695241       -5.42091099209353       -5.54406331819900     
**************************************************
     Configuration num.    577
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.072729971087670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99395406433682      -5.267566529432802E-002  0.100722151446462     
 -4.523586226782271E-013   7.89441990549698       5.552444614698962E-002
 -9.340579066066996E-012  8.174059829794291E-012   7.86122969948983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52012186055009        4.16260548560858        7.50012943418986     
   3.48748397041863        4.14692275898843        3.41454799213606     
   7.28755771449391       0.271026728646685        7.46668495464391     
   3.76936005720514       0.226200170012689        3.37102962998501     
   3.69434849657209       0.361165038322494        7.38252193451503     
   7.63715039974096       0.332898802924137        3.30329666565506     
   3.47476411149550        4.21589101655273        7.46994388821885     
   7.65798605414582        4.07244572036452        3.50474632524730     
   5.82773814084486        2.24044422285296        5.42946898164963     
   1.61843292110578        2.23286686889991        1.53102680746245     
   1.61796405827563        2.08977736508763        5.38765281823807     
   5.71634575656634        2.29020754679906        1.59583355140200     
   5.74785372424902        6.12737265383475        5.20910844736979     
   1.54579216896720        6.21787199150021        1.43471508624216     
   1.78592640563888        6.19625909889235        5.38828989255314     
   5.57208801405460        6.14149372561178        1.62974164804128     
   5.64474705160902        2.22869168262800        7.45177284288977     
   1.94642828794947        2.19549785807224        3.48611013950188     
   1.67898663837148        2.42670588106437        7.29869436312887     
   5.90435758076480        1.99006383803977        3.57000835076501     
   7.77604118143250        2.43467664773185        5.47731420006440     
   3.66241052024507        2.29249565600312        1.18276297104586     
   3.69584342723611        2.08668798620850        5.49902896366858     
   7.74187455111772        2.27620510858767        1.75081162511149     
   1.04527847556982        5.83068434250766        7.33990935282635     
   5.30953830824606        5.86043661279419        3.53252942068005     
   6.02697247586345        6.16163115062922        7.62267640987030     
   2.01042058620197        6.56080188890635        3.33041811859445     
   3.62602892298335        6.06968593472335        5.80819627451507     
   7.57791465860798        6.11308210366612        2.06970607742868     
   7.52262662098777        6.23902352439933        4.98132367407081     
   3.52802342864047        6.37243221518508        1.14866854927460     
   1.52928986148108        4.16074705964283        4.98489507452286     
   5.84893964528758        4.29595918509317        1.76959632138641     
   1.78003373220670       0.172258632986367        5.54803665736622     
   5.55415714751309       0.277218550869107        1.64608489996221     
   5.64497577266453       0.104657373318167        5.60636914116799     
   1.51647231950698       0.204152952187423        1.18625931956229     
   1.76839950778992        4.26127183948465        1.62505336108359     
   5.90552466618106        4.29782827271316        5.63276414057566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.774754419861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.456269125821748      -0.950068905887705       0.112058667793754     
 -2.483328903467141E-002 -0.182424133160345       0.232063335166958     
   1.15614888525520      -0.208569488996687       9.339448225692086E-002
 -0.189875811764116       0.855946214481048       0.360923075341208     
 -2.213960394932502E-002  0.243230778396776      -0.225312818078489     
  0.747092256163359      -0.908187721209368       0.456971166527032     
  0.325533418219730      -0.272108979851797      -0.361170639412102     
  0.306066133149658       0.600196785882410       0.227111316297333     
  -1.73743299404477      -0.255465263880239        1.68432652446616     
   2.27245289212935      -0.252692249171009       -1.91587981877926     
   1.87263280994305       0.902507509249515       0.523421822243156     
  -1.12077446704795      -7.796643035868928E-002 -0.592498167049011     
  -1.71375814902663       0.378167986703651        5.28049287469185     
 -7.062191423938136E-003 -0.417512191957193      -6.592404729159479E-003
  -2.66998774416013       -1.23160135157498      -0.564860948212804     
  0.455853232706774       0.836511766525089       -1.13586705390776     
  0.605979049749980       8.829263409055264E-002 -0.135144635190003     
 -0.232564818569251       -1.06717050409561       -1.17985819628394     
 -0.589823341014671       8.205038584155960E-002  0.939026639471290     
 -0.856654592327755       0.731456290894041      -0.752893826359297     
  -1.50381903624717       -1.00123886823818       9.219959572956585E-002
  0.238948149962753      -5.348389948829897E-002   1.47322313641692     
  0.589001755818482       0.545245409824385      -0.558064787310073     
  -1.44769540055182      -5.261789118939614E-002 -0.382721362561978     
   2.20285174800362        1.64415578390555      -0.240536494360826     
  -1.56023107259786       0.701012724881401       -2.25090096598013     
 -0.468907240788364      -1.520904973078083E-002 -0.597446073148764     
 -5.275628617254496E-002 -0.741921689024174        1.24385348391766     
  0.723428578708770      -0.210516091449987      -0.236069150744061     
  0.334917561046822       0.449370951496502      -0.427169137929124     
   3.12137136219944       0.523540309550482      -3.185438426673320E-002
  0.719575545343307      -0.851613598536887       9.649990733976220E-002
   1.14820596538239        1.43984620115381       0.774195751863630     
 -0.746138751419642       -2.58885425595215      -0.882736116199704     
 -0.570468716097628       0.658988893489526       0.265631884246455     
  0.530195951603554      -0.210603999045339      -0.323152835690931     
 -3.806663700734827E-002   1.18505692658147      -0.652348801382822     
 -0.485856076783340        1.60381428972719      -0.288127529599828     
 -0.173461403318243      -0.439385457517599       0.294802495290220     
 -0.672683068239054       -1.48793684457194      -0.405103798351774     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5708731850861       -16.5254945484903      -0.232177047923519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.3448801019512       -3.19623727525139       -2.25508282197333     
**************************************************
     Configuration num.    578
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.161842058149345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99692010786890      -3.047616347308182E-002  0.107174012208136     
 -4.607986801137430E-013   7.89618217258394       6.162225071052692E-002
 -9.337577514678106E-012  8.165178319625984E-012   7.85723568106248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53070744731587        4.21000682252529        7.51337222927987     
   3.46719288878939        4.15946975755580        3.42255082366334     
   7.28784080079670       0.294813070673900        7.48350275380532     
   3.78797722756062       0.223115700488693        3.37969828938392     
   3.67675533459918       0.366658309397632        7.36912144514531     
   7.61797342472555       0.332530511013680        3.28577819694314     
   3.47504370937044        4.23416484158060        7.47935816378933     
   7.63784877195583        4.09981835701343        3.52093951208554     
   5.82204156306558        2.25379518667591        5.44718101769271     
   1.63271895586415        2.22808236709706        1.52644240283637     
   1.63496865077061        2.07502499986428        5.40135070676688     
   5.73688136314122        2.30166787025645        1.61450351391461     
   5.77826679311255        6.17158803161954        5.20342564522705     
   1.56949035516812        6.20799487511546        1.45024729388670     
   1.79179172812401        6.20587625257305        5.41885190837216     
   5.58286075591069        6.17135702233312        1.63810187584519     
   5.68544259997319        2.19685220575903        7.48855716266556     
   1.97363988444826        2.13780216657161        3.48389317885720     
   1.65802325874262        2.36825063445175        7.32057544543261     
   5.88404740486971        1.94050542547231        3.56713082286273     
   7.81956910647352        2.42213646060209        5.48954854907170     
   3.65110071327578        2.32614946313059        1.15059523463009     
   3.71117365700054        2.07760348034244        5.44833076338486     
   7.72662822485042        2.32452962693374        1.77530149068593     
   1.10754403642130        5.83591453438713        7.31159827002705     
   5.32370381441932        5.93012214861378        3.57782623008667     
   6.02588445036114        6.21177792316023        7.58822391300247     
   2.03266916063390        6.57794201908876        3.34693574726453     
   3.63638206216401        6.11761791430839        5.76349920283216     
   7.63253870452401        6.12318812571090        2.10328789188340     
   7.57755863399824        6.31690152223702        5.05219400954556     
   3.51308023391923        6.34282785487018        1.18141509032173     
   1.54083207073505        4.20764479924571        5.00815610854493     
   5.86203216899248        4.28324546231480        1.79051226561081     
   1.79401407351974       0.137724251314719        5.59805647821325     
   5.51379442856644       0.280618303176144        1.59595995852703     
   5.67785110368899       0.122198948023875        5.63956474867693     
   1.57067433802170       0.216642412485206        1.16875889717170     
   1.74911070276727        4.23256761128410        1.65898314697135     
   5.84777216430444        4.28365291783114        5.64519245459268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.866238809631     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.488918726141878      -0.870977556185935       4.206082071837057E-002
  0.122379798176836      -0.149390663640027       0.248165110658914     
   1.36691726095150      -0.182476528122699       4.066322496577492E-002
 -0.271965795784324       0.963389106995151       0.341827169406582     
  0.149626183119981       0.131061415541218       1.414569887351198E-002
   1.02370002267036      -0.769240140131309       0.542272666960471     
  0.315946648137015      -0.150237190374546      -0.495713044063404     
  0.520397102153055       0.472269421474298       0.379721151961077     
  -1.24647085714529      -0.556056786768343        1.23873982639127     
   1.72224004978208      -0.410543880423168       -1.63273823515169     
   2.14839302104225       0.667156289247019       0.275063300758235     
  -1.46575283308470      -0.249807006952789      -0.804798276505481     
 -0.887742856629963       3.986626592153793E-002   7.08187047620487     
  1.091362042725474E-002  2.892289769426647E-003  0.129038549837596     
  -2.77237360057580       -1.57402495055689       -1.21814057177531     
  0.432596504080887       2.586505109469065E-002 -0.879350595932557     
  0.505887248941333       0.413164460336294      -0.523036171997286     
 -0.358147296767794      -0.744955830692403      -0.967181038308114     
 -0.451155482317949       0.405268498580507       0.732963189353625     
 -0.880250056201354       0.946551553530009      -0.148400945146544     
  -2.37830819270513      -0.744232890639024      -5.674812397378706E-002
  0.388816305495293      -0.113905894258939        1.56727672284911     
  0.681264694895135       0.565442687000904      -0.209177302072676     
 -0.729569212652862      -0.257636129233641      -0.370618494650224     
   1.87339474135053        1.22111299257714       0.314846449597359     
  -1.74290654186085       0.318746920082542       -4.58893868663376     
 -0.489168150365287      -0.383901109751049       7.169687507775957E-002
 -0.218671868799609      -0.860646358261990        1.13902288403181     
  0.886787620285580      -0.418753921798001       8.799705958798731E-002
 -0.274561673497152       0.427959026832079      -0.657225085904549     
   2.52872890913756       0.149897899518968       1.019036275109935E-002
   1.23924613797355      -0.773341032864505      -0.200927296403684     
  0.990779684434895       0.753629520187259       0.597585107189940     
 -0.805843227464090       -1.65644568648184      -0.820243830516541     
 -0.579542171000645        1.75945954049951       0.255818139314232     
  0.629033351822403       2.061821413239262E-003 -0.130202249894454     
 -0.200326432083434        1.30832567127451      -0.856917439749828     
 -0.655315588942796        1.04533921787722      -0.152727262148103     
 -0.202292596217986      -1.283085314730351E-002  0.138692423622562     
 -0.431801479419984      -0.747267215295754      -0.527663121780460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8839463379996       -19.8280148317640      -0.187793780396642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.48982947736716      -0.801721468104885       0.833586079750486     
**************************************************
     Configuration num.    579
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.161842058149345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90324543000385      -0.330229159468012      -0.172204174815897     
 -3.207397488437208E-014   7.85176955610111      -0.237126688092828     
 -9.435967722230118E-012  8.417371717781766E-012   7.88529307737881     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59834710555401        4.00749507981396        7.19202994543791     
   3.73862614210149        4.18435149565010        3.52683630490047     
   7.40335877070399      -6.136685830080017E-002   7.52927611293363     
   3.77932405486281       8.111024840946307E-002   3.39982310735883     
   3.89172672532954       0.240498087631714        7.20465082486654     
   7.71727009013003      -0.144219364056223        3.46791077423344     
   3.85893267590462        4.37803880751602        7.37069096743228     
  4.589547847471415E-002   4.30795732474081        3.38914156708150     
   5.99931062606810        2.12879482926259        5.37400107941992     
   1.91988986138729        2.18344599682178        1.61460943398813     
   1.98186593350289        2.31092721579618        5.50717153038892     
   5.99968745150866        2.00076310256999        1.53896770002671     
   5.86653584553243        5.91107938594951        5.18189061983797     
   1.89896684441110        5.98709872893320        1.27607931468553     
   1.98847993505428        6.07602665915253        5.31153038360707     
   5.99027497653529        5.77372035007228        1.34469909343166     
   5.67710139432986        1.94106541640100        7.35830695922135     
   1.64186168736523        2.41228769095309        3.50794725734084     
   2.15622617760956        2.27749754248152        7.47307807296865     
   6.23097922764614        1.90896192376366        3.48929017533582     
  0.104673460296613        2.06719300024763        5.65811260458650     
   3.89940024284466        2.20951362302761        1.77087863618291     
   3.80675263029371        2.71497565399012        5.26567956286822     
   7.84576897894444        1.66225741865262        1.33907704554744     
   2.19193753112601        5.94340434070123        7.25086774867311     
   5.81922978587818        5.79644294531569        3.25581083142467     
   5.82720646320112        6.04407916666792        7.17543803576765     
   1.76029746047719        5.93470613151338        3.49056917109242     
   3.90665781148391        5.65869342845008        5.40169918456195     
   7.83613383679501        5.95243655225609        1.03090633101832     
  3.653801314540178E-002   6.74938586422810        5.60716957123625     
   4.10425070592591        5.86024133120694        1.48618887266023     
   1.50976461783509        4.23270202649592        5.57642830484709     
   5.90125459538730        3.89056097510890        1.27400515425376     
   2.56424290586323       8.089149749083621E-002   5.37834038168361     
   5.85414505855635       3.747296974005045E-002   1.64172733395555     
   5.54761593728011       0.262784788919334        5.29345492784739     
   1.81755564579037       0.188057818137770        1.76253050724407     
   1.79375472343607        4.00699425449216        1.18723519785367     
   6.36621295424098        4.03148774291037        5.14630066297944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.396630816442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.27839093589939      -0.290804425768629       0.176745810953133     
  0.382892371951198      -9.209919488850178E-002  -1.81668148627903     
   1.30975602925409        1.12317511939051      -0.555692897530115     
   1.00303870426121       0.226176182727942      -0.882207598243089     
  0.370819518157125       7.583229662985047E-002   1.47294098501154     
  0.453569178646840       0.735507997658619       0.125893326256196     
  0.541570700869303       -2.29112331178868       0.459235438851438     
 -0.739147123151353      -0.915157430544259       0.242907528994056     
 -0.278698886268934      -0.444203177475260      -7.942971708070373E-003
  0.466019420712887       -1.41365927762575       -1.64727962663264     
 -0.991141286453604      -0.788035013867580       0.521183257782033     
  -2.37124051862754      -0.269383560067092      -2.645536348557244E-002
  0.861665672500975        1.11393087532699       0.733404038350562     
  0.550075616454108        1.35141803751916        1.19286259031894     
 -0.761208858348085        1.31360108961976        2.76779778350727     
  -2.12709184145567        1.72898014493728       1.392495682723019E-002
  0.645718437186668       0.537237205083971       0.272832247605757     
  0.408763343924397      -3.928497156692261E-002  0.760564248486979     
  0.443462390487841       -1.17494059902307      -0.685487329175610     
 -0.108408829957628       0.658061553998258       -1.13197658464596     
  -1.88007949822399      -0.636631944889966       0.617688088322165     
 -9.275927287107395E-002 -0.350036940696260       0.369664149542532     
   2.15101545500763      -0.986248131950452       0.544848049900442     
  0.928608431386582       0.640968623699630      -0.389084353120869     
 -0.588512339243082        1.76727716571126       0.922116656407955     
   1.05044009073420       0.139682300790497       0.124951218351755     
 -0.404234353426241      -0.707566358404815       0.484247304225438     
  0.206885033806207       0.170076112785993       -3.16926086295622     
  0.606307476587703       0.280423128710250      -0.989768093651785     
   1.79505138791993      -0.614354355873457       0.170386372064573     
 -0.190130862799325       -1.05198413338523       -1.20348381429940     
  -3.14073378669902       0.235503214477923       1.535190479366758E-003
 -0.587668624579041      -0.999239012500698      -0.546780918876228     
  0.921052094412919       0.264284722601751      -0.189010596865881     
  -1.50125491277347        1.65013159273036      -0.168085944962072     
 -0.251530486265713      -0.843105161467481      -6.104530074714860E-002
 -0.193580054796241       -2.12512173982215       0.405076402818938     
  0.666653824091816      -0.359843959170633      -7.076298455176552E-002
 -0.370547121201201        1.95636515056726       0.784094451201274     
 -0.461115760464935       0.420417070820999       0.379385828233667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18358321847098        11.7256392892199        18.4570800684423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   33.4884657165530        19.9940088113453        12.3021084905233     
**************************************************
     Configuration num.    580
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.161842058149345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89606059845624      -0.346309737442603      -0.178333206743042     
 -4.229127100015734E-014   7.86057225793454      -0.229688537668819     
 -9.445267193445297E-012  8.431626822353405E-012   7.89595877200971     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60991512197634        3.99299705686740        7.20340949243494     
   3.72741577111496        4.20296132641445        3.55831901587737     
   7.40179041909569      -5.877032896467561E-002   7.52944649724813     
   3.80543616892541       8.274076507012258E-002   3.39763014350874     
   3.91372675847146       0.213546863667202        7.20765159270413     
   7.73326294343086      -0.177259939477887        3.45259637895076     
   3.85937353546525        4.37460777191622        7.40824157478287     
  7.370252654700361E-002   4.31440627456878        3.39347265456074     
   5.99661571400837        2.10836851721403        5.33483876461106     
   1.89548826969818        2.15676262054140        1.62741957337427     
   1.94898432053177        2.33348874056003        5.52404487699520     
   5.99495835967123        1.97803576917758        1.54771934258258     
   5.85975784277696        5.91520771998296        5.21384198240365     
   1.93979755257446        5.99100990736129        1.29469398025852     
   1.97947377789204        6.10277466004089        5.33022835089935     
   5.98076210751333        5.77690315208818        1.33931948325986     
   5.67473880611778        1.93364353030882        7.32415286520866     
   1.68574542988635        2.40592128386973        3.56927513507991     
   2.22504473366141        2.29556450281336        7.50855823930908     
   6.19302534162831        1.83924631065893        3.52080192368646     
  0.119089129291131        2.11286071432024        5.66590149126478     
   3.87666745388787        2.18251122283267        1.79377531378212     
   3.80500592091967        2.68148785809251        5.27606389753397     
   7.85876951799742        1.64319112342026        1.35636526583432     
   2.17078138842515        5.93509643791363        7.22934870184749     
   5.83166156702624        5.80926704016597        3.26230240354611     
   5.82418987320556        6.03983597956134        7.21988115699402     
   1.76080211788266        5.89327758038713        3.44709545315857     
   3.89939258911467        5.71913099023510        5.42171782325491     
   7.84089678811040        5.89819256338975        1.03228270651039     
  6.296389458316332E-002   6.79466223325816        5.58225959467632     
   4.12810228854199        5.86729892097871        1.48694087224382     
   1.46045489782089        4.22955579128422        5.62066690622337     
   5.84422437949921        3.84526643921467        1.24202924534261     
   2.60489470333396       8.158656935159228E-002   5.38516226359788     
   5.81395921204536       7.641658362504337E-002   1.65777910365571     
   5.48854028375161       0.218509497440408        5.28949083936431     
   1.85613199267331       0.176893162552598        1.81709004504983     
   1.79771358799840        4.04952625530230        1.20190365495901     
   6.34508497052772        4.12694013537943        5.15421016530588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.220425489530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03024052040622      -0.313259847785717       0.270464453298097     
  0.441646288916081      -0.271030874352395       -1.73749503293963     
   1.20035033377831       0.861474564236896      -0.529881154541407     
  0.929686911410303       0.273647936950592      -0.741302134933275     
  0.266613340046214       0.254032755501023        1.54022262753858     
  0.421324849807673       0.614130882651910       7.426303989939230E-002
  0.427308655624136       -2.31010268704897       0.162364582077589     
 -0.971014351654553      -0.991189824973372       0.192750680998892     
 -0.613611164848383       0.279518485402424        1.13428278631293     
   1.31964150018240      -0.399643550254766       -1.46012091544786     
  0.636760758012645      -0.930862866267769       0.758848797828134     
  -2.16953338054286       0.161452209466822       3.074515146859729E-002
  0.401228509914399        2.26693616416212       0.232774118823730     
  9.610663777797807E-002   1.47486820196021       0.812185803939573     
 -0.691334688984915       0.939509303339854        1.53722322881432     
  -1.51633948166072       0.864260270795805       0.271012377835740     
  0.806461506851170       0.406841862462635       0.572200565052486     
  7.715745119299840E-002  1.152842890111551E-002 -0.175716975380981     
  4.679880634907548E-003  -1.22925804680946      -0.652865803151951     
  0.101866035273287       0.801745497177861       -2.29184241650794     
  -2.78528671809851      -0.995450259075833       0.754046440061983     
 -2.521732287381849E-003 -0.226099989015767       0.398350604691108     
   1.91203785315585      -0.740535430307411       0.461364776406496     
  0.401886340672183       0.734759524399249      -0.356945089732989     
 -0.468302557836401        1.83263091320432        1.63900047448718     
  0.993659017578011       0.177100929923446       0.337529849098267     
 -0.314613929395278      -0.530456762222751       3.549869292268971E-002
  0.574376236002520       0.522175264714623       -1.82713448947827     
  0.793560193506420      -0.146372902702455      -0.830585425011353     
   1.86538680649520      -0.327120490312937       0.144363831568209     
 -0.394854937589880      -0.906596450308507      -0.883888768137561     
  -3.74109865570344       0.302110770090354      -4.561718202191410E-003
 -0.262748998288901      -0.376504963596425      -0.798528137673806     
   1.02146964821905        1.38629358907898      -0.134603908094917     
  -2.00995934703444        1.51594089078755      -0.302199528454436     
 -0.123142263043678       -1.82473002196127      -0.301647406734741     
  0.440667878188772       -1.44987367426783       0.560914114352901     
  0.361612636698779      -0.381408881157162      -0.214627692435249     
 -0.379855887816131       0.708744254669061       0.857543708041925     
 -8.397337919896955E-002  -2.02998794376230       0.463640280564649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.90513381129771        10.0948822238048        12.9866664245949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.5392088041446        20.2084789479206        12.3026473458590     
**************************************************
     Configuration num.    581
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.161842058149345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88978286029036      -0.360125058507852      -0.184649601239611     
 -4.948691904782007E-014   7.87047173036320      -0.221174549196090     
 -9.454731358369390E-012  8.437593672899895E-012   7.90568016658999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62637716465782        3.98051227736120        7.21396193047566     
   3.71956891990929        4.22209228001050        3.58463143316472     
   7.40562257255925      -5.165501471161128E-002   7.52637072507015     
   3.83290080903789       8.517307825396521E-002   3.39019077817792     
   3.93767172950270       0.188319787404617        7.21490632357269     
   7.75070646313617      -0.206252633264008        3.43779339662375     
   3.86148382681026        4.36483130598006        7.44672928707243     
  0.100155487147266        4.31683562965992        3.39862552220150     
   5.99354577628031        2.08901472766732        5.29848675658604     
   1.87510897039884        2.13179374991991        1.63873008383235     
   1.91743435496151        2.35499313982235        5.54256805472342     
   5.98526791249414        1.95604815922442        1.55642333941494     
   5.85520484870266        5.92923958584556        5.24653056684449     
   1.98089052218813        5.99923089743799        1.31543453355901     
   1.96961143078516        6.13349419131475        5.35378389433113     
   5.96858580727044        5.78471345418292        1.33522797686617     
   5.68257802783250        1.92797872074171        7.29671013314389     
   1.72902141587756        2.40193155407017        3.62799545878860     
   2.29037914236683        2.29693409453018        7.53121457060502     
   6.15838763559452        1.78564124375290        3.51715585475955     
  9.249279531690932E-002   2.15259029982908        5.68398461342721     
   3.85989882537689        2.15411367226941        1.82356336305016     
   3.83350641014666        2.63707160671978        5.28937138996832     
   7.87491717821843        1.63686452088494        1.37354231360522     
   2.13782832796761        5.95717712079952        7.22982054129443     
   5.85765676353536        5.82745838574767        3.28581903461825     
   5.81602439623370        6.02900896202923        7.26131454697628     
   1.76799768141288        5.86305891126536        3.38174041364481     
   3.90892278510755        5.78120778717205        5.42795264716615     
   7.87417702411079        5.84330545092025        1.03921274142880     
  8.150614625642923E-002   6.82622292926825        5.54147669492596     
   4.09847224647732        5.88332613370617        1.48534830893490     
   1.40806834895131        4.22215198765337        5.65250879059284     
   5.80543092441990        3.81679951029707        1.21563783663626     
   2.61470436542403       0.107447144275298        5.38294506767071     
   5.77467232103647       8.938869902649733E-002   1.66999685209225     
   5.43164166172762       0.154634904555930        5.29633525503030     
   1.90040116419016       0.164190650149660        1.87019121494681     
   1.79719396925302        4.10440484636054        1.22900612021378     
   6.32316337624050        4.19466987376933        5.16700530580448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.186893135491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.730050557363599      -0.299415929606306       0.407377325746833     
  0.507087158531360      -0.475058288957250       -1.52575204219418     
   1.10842297872378       0.528184772692898      -0.550105160416264     
  0.778274852737892       0.259487659181330      -0.442316952584345     
 -5.820261057880665E-003  0.410553986907691        1.42796291792219     
  0.422620808652191       0.493992000481849      -5.810649809353222E-003
  0.218342161080810       -2.15163549684887      -0.185039254186112     
  -1.17907737126625      -0.958530387452913       0.161017774040697     
  -1.26552217517206       0.476795377193570        2.23857017619647     
   2.37349439888869       0.392981524126483       -1.25436684388750     
   1.90224324474791       -1.28657155644455       0.918735906695381     
  -1.92704204204907       0.765442520431750      -0.206528351260362     
  5.842414391325749E-002   3.30288790018884      -0.172711298375719     
 -0.197403794219304        1.78506464839397       0.506192664178374     
 -0.438441994808479       0.597412443490865       0.396111301228662     
  -1.06631938970741       0.554355612451586       0.619064193145913     
  0.899644570230257       0.250015409716141       0.669769055715726     
 -0.223873749941245       3.876629459156267E-002  -1.01490490433186     
 -0.497914821212187       -1.17746938288772      -0.420900520310257     
  0.229126051135616       0.696671758135543       -2.62335301895271     
  -2.75446631315772       -1.23212905777997       0.783963385987979     
  9.448231471240394E-002 -5.085851672350798E-002  0.323774683122723     
   1.33612640457673      -0.403401937263627       0.348399256516075     
 -0.374527471762514       0.680311447387585      -0.387427150287660     
 -0.262783530375177        1.63226498567578        1.80745031904449     
  0.778632710500130       0.175577842594465       7.905015797135245E-002
 -0.144070502765804      -0.326381847904124      -0.324587558400925     
  0.883928359436614       0.850096348254560      -0.350526207558154     
  0.494228532988077      -0.583808733497172      -0.532142319060994     
   1.01573951425941      -5.518758833602665E-002  0.138132515632290     
 -0.601208415097790      -0.705885932595725      -0.424480822840003     
  -3.10644513710735       0.246793143453551       0.108920824379164     
  0.210995632792228       0.351656187419931      -0.974714539206141     
  0.986215629631359        1.70437852969502       3.070178398587808E-002
  -2.26161337277940        1.24120167803960      -0.246758199296738     
  5.138827138676067E-002  -2.36269079818346      -0.550303057704480     
   1.13474403499180      -0.560577435547606       0.486186454280217     
  2.204532003619480E-002 -0.293884423730502      -0.363422448707508     
 -0.361419419312570      -0.663271918129603       0.699605636810431     
  0.429771453243959       -3.84241892631657       0.406297047647301     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.06806906962702        10.4734401621095        6.09215799934692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.5878969939175        20.3627118376166        13.1503075849995     
**************************************************
     Configuration num.    582
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.161842058149345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77959444018081      -0.186174190194733       0.136794607123268     
 -8.608983515776623E-013   7.99958379323024       7.783936462791650E-002
 -9.508066641155378E-012  8.484360016932380E-012   7.94911108752867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.101567035489803E-002   4.29802182732092        7.68377908926985     
   3.85683430942984        4.31383771709487        3.85802826842870     
  0.217116207814254       0.588458934021288        7.70346927136330     
   4.16130499607248       0.200899618514916        3.96109939539030     
   4.04012516161668       0.129225367145593        7.98698948415545     
  0.203634597208640       0.580990708514707        3.67959461265850     
   3.81331017130632        4.20079300023572        7.74797061559074     
   7.63471367026614        3.99784391796652        3.87465032623324     
   5.81148964486908        2.40832716455148        5.91157902320016     
   1.99925126764794        2.66851770208249        1.70155728896915     
   2.10412939614707        2.38874995946183        5.62433685499946     
   5.96281222410426        2.45151119309036        1.97834523088900     
   5.86649555742715        6.13783554260087        5.99790605517818     
   1.91482105877826        6.44767970959986        1.87299719255592     
   2.05486536389829        6.22095371645809        5.89479144399860     
   5.91514757077427        6.37061025776813        1.94972781098914     
   5.92947349441513        2.38221758509850        7.82179316895197     
   1.82344355831059        2.86214065396412        3.74918037056100     
   2.18417589651011        2.00850092887463        7.65071513696380     
   5.93624145360896        2.07970487256956        3.92104020983397     
   7.63640562710988        2.41405425405174        6.15298974453868     
   4.03744115196771        2.92186836587411        1.95175715593937     
   3.98312649991092        2.41944985327401        5.46771134366641     
  0.131214588875574        2.33221324681836        1.52392507026104     
   2.08066477949699        6.66055908526883        7.85818452804265     
   6.24219494552071        6.58503202238539        3.94691293053774     
   5.78097073927394        5.57358058731468        7.83509460939432     
   1.62675837625856        5.70419055373727        4.07241683325902     
   4.07036654564667        6.23619278112589        5.51519959591776     
   7.73923851935637        6.66172798529548        1.82545555090716     
   7.76510916825032        6.31071764621159        6.04336956234318     
   3.96454548210274        6.35649767593367        1.92168438809139     
   2.11602387973939        4.44572131681131        6.14421460704366     
   5.86575898460614        4.46632786177635        2.19721989198013     
   2.08124582701122       0.369785775520108        5.38008892428325     
   5.86987759592982       0.368827983100723        1.67482330840730     
   5.88444704199619       0.310477991107393        6.21090934881174     
   2.10250081583619       0.412256037482102        1.96431826293764     
   1.52171666349379        4.51057465572603        1.70084920954501     
   5.70634590970574        4.25898398259594        5.49379905675480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.836906951543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.603928914434845       0.747699549444470       0.228381888126693     
 -6.239647112446040E-002  0.849646489228588      -0.498882323576613     
 -0.697302248456958      -0.597073623079116      -0.310549426732650     
  0.145618638120267       0.376551098702323      -0.494031218304810     
 -7.002205879888311E-002  0.998061386869322      -0.336559536257019     
 -0.373769118342905      -0.743947549785531       7.633022807873065E-002
  0.940109718294733      -0.125405222431135       0.886777888926815     
  0.126639542839064        1.42634981409916       0.313962233283887     
 -0.455652557507417       -2.48420021416389      -0.185163299416591     
   1.24789377444183       -2.60910857818491       0.977890247639522     
 -0.936066297522570      -0.187778316626881        1.70830775504834     
  -1.23182272121046      -0.661077629676193       -1.86866412307179     
   2.09546341484774        1.52973694351687       -1.39828291913630     
 -6.626325197107319E-002 -0.340703210826230       4.878064448665440E-003
  -1.54955081477486        4.42711325352044       -1.96890972707009     
 -0.245575331706714      -0.728780010625155       0.736139431251833     
  -1.12961558988428       0.930730162267473        1.69826753763856     
  1.376426050262058E-002 -0.824931457202762      -0.757508138398697     
  0.574530251023164        1.01615198268293       0.207325300574025     
  0.798811637565711      -0.179939049898742      -0.695714432104248     
   3.65794572444072      -0.254712586975985       -1.22764526225617     
  -1.37658234762990       -1.12654756270925      -0.498474330482320     
  -1.49495700244475      -0.661449795333500       0.595012283889099     
 -0.941195781998912       6.526846386982561E-003  0.544894695361954     
  0.199923073393148      -0.212543117939436      -1.023871169542345E-002
 -0.717150898630609       0.320523848254337      -0.425707160248024     
 -0.128324061694927        1.17260623540871       0.717197848184101     
   1.46902982826315        1.65246367376414       -1.52234898237288     
  -2.30286973309706       0.303742109273632        1.02743268305167     
   1.99202061404305      -0.813101533127568      -0.240148898385741     
   1.11451728050703      -0.615082476114669        1.03675595100974     
  -1.18748219415604      -0.203843403980729       0.637489319803878     
 -0.487769904868844       -3.93206285233490       0.711576290463159     
   1.11343128056846      -0.845205281758652       8.227710241237315E-002
 -0.192591712097582       0.208319478132389      -4.566137600864470E-002
 -0.537372684081944       0.483787771253402       0.171216437921501     
 -0.515917396684306      -0.610529199531283      -0.159926257592697     
  0.639384319565205       0.683786568990180       0.598867618909687     
  0.516893417138231       0.765692489524253      -0.527362066616682     
  0.661364825633933       0.799263254054354       0.196914094921555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.77723906432651       -24.9849744968030       -32.0575903338892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.5783876280989       -8.50233346539857       0.301685576999005     
**************************************************
     Configuration num.    583
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.155435307079403E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78322695200699      -0.163284175076782       0.152264261865720     
 -8.682364684978064E-013   8.00404493264726       8.216367061559890E-002
 -9.501462989652141E-012  8.479598638184704E-012   7.94287339418378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.347293536747150E-002   4.31406613073134        7.66545653015384     
   3.86711163324038        4.33430484229096        3.83393806489869     
  0.226561915155927       0.582092004076485        7.70073107199051     
   4.15026719933458       0.211818158257535        3.98946447662027     
   4.03171698373913       0.153921168997488        8.01303600467504     
  0.192751046512476       0.606926943444801        3.69729774318132     
   3.80916682120190        4.24399380024123        7.74417285600862     
   7.62651061219427        4.03591918426436        3.92217259848311     
   5.83232437694670        2.42307692286711        5.90996259553710     
   2.02743563957496        2.68032493190294        1.71025630235935     
   2.11499293357214        2.40672775601282        5.62937062559620     
   5.96378761487899        2.48154686062143        2.01832854667402     
   5.89015449731721        6.19365325348162        6.02206217681322     
   1.91535363117865        6.43652648272792        1.90258326274519     
   2.06264697650066        6.19970352007334        5.86335713345795     
   5.92130739340894        6.40931582774609        1.97853956982752     
   5.97184631683852        2.44824123045461        7.88265525202487     
   1.77754487516949        2.85658256597035        3.75534864925780     
   2.18819230853200        2.01949197621184        7.65666254678624     
   6.00673160897415        2.08921298290776        3.92321622904690     
   7.70792525560887        2.41762873699514        6.18406929369682     
   4.04312758663145        2.98809727957785        1.95172016383855     
   3.98686513610597        2.39706504922536        5.45017655257647     
  8.340241965382181E-002   2.30358140008558        1.57437804282469     
   2.13089361427180        6.69504032794704        7.83870764802623     
   6.28954445886474        6.61692849080710        3.96101054456286     
   5.75891145292331        5.59804497128821        7.84878002531402     
   1.65920964612215        5.69132035667384        4.07863367792509     
   4.05031253102066        6.22609671662485        5.47908130495079     
   7.76060408206988        6.73093500089001        1.79895067655031     
   7.78167544997832        6.33070625576578        6.07763670210362     
   4.09179401753133        6.36462258782264        1.94348565802473     
   2.12810138496498        4.36073543001285        6.09068628295951     
   5.85179831583580        4.46719120177507        2.20539272946128     
   2.04468445420726       0.402716622730178        5.38010664877222     
   5.88044934035862       0.331346667326277        1.70283797626055     
   5.94433376048129       0.285271470261229        6.24669106908968     
   2.08782657332890       0.405875345323619        1.95867121254944     
   1.51910706781254        4.57269580524868        1.72992693278204     
   5.71568315128309        4.24540352303498        5.48906762731717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.828992944909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.506853201689576       0.590334582414896       0.342988440648983     
 -0.158967212838877       0.719624345925624       1.979518634414671E-002
 -0.540471474501397      -0.357127740044174      -0.358432185547139     
  0.126521903167402       0.450403066305408      -0.437827445796279     
 -1.890671196652066E-002   1.10131897199624      -0.450269766553718     
 -0.186652492759566      -0.668345864707108      -2.062702439359054E-002
  0.897779249407537      -0.184648340667579       0.706648934638121     
  0.266202528844074        1.45423524837366       0.153334932092206     
  0.181053656581486       -2.80798092024418       0.560018627191368     
 -0.174271486355333       -2.04100520887922       0.825660026827280     
  -1.27498465859180      -0.489523358020077        1.60597590332787     
  -1.23987210162690      -0.554901155866857       -2.17372146551323     
   1.26129198860848       0.872127064650385       -1.62438770547041     
  0.253826132862181       0.543740027064099      -0.335609434323316     
  -1.58639682252999        3.36684442225370      -0.828807462519138     
   1.61611085306992       -1.45554169259067        1.02196899755998     
  -1.15722001105952       0.701464237044658       0.724208006145639     
  0.375200247282652      -0.907008549548811      -0.703727674719389     
  0.710527238587742        1.07446507939103       0.251319089103893     
  0.320457967505070      -0.278159407925193      -0.168762110955863     
   2.41011800977393      -0.200043880831421       -1.19448892923428     
  -1.55590465791880       -1.37035862183203      -0.627575483484232     
 -0.890210595876309      -0.704268067102333       0.360428430406864     
  0.401712541086663       0.260671039579320       0.439181443780739     
  0.206594614175854      -0.602022235830067       0.112700634970249     
 -0.846617282671828       0.159273598754115      -0.446240668516958     
  7.547486427004771E-002   1.33268417844820       0.562626473345965     
   1.20967905457691        1.53624262241631       -2.05245104739263     
  -1.38559865264290       0.361281381095196        1.21811712131803     
   1.91227348582285       -1.18343286394236      -2.116868586709921E-002
   1.29906038947815      -0.768134175428262       0.988015719914437     
  -3.57322004925170      -4.194430281595823E-002  0.580432413454326     
 -0.471456757036996       -1.84175648644213       0.805136980295223     
   1.55703377179678      -0.536723154859221       0.177492675839689     
 -1.360326418296117E-002 -6.864667510533963E-002 -9.430290267275777E-002
 -0.685417194061146        1.23571021579118       3.834797324154889E-003
 -0.760676008867381      -0.414511375041658      -0.160389134064283     
  0.850477761562871       0.752853458131765       0.632951520623838     
  0.538324730354882      -0.742667287654685      -0.721520188968736     
  0.559538174376278        1.70059011073146       0.327986193953270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.08585680261870       -30.0678262742044       -37.5770156759752     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.1776429358860       -5.60401886677197      -0.891589271177110     
**************************************************
     Configuration num.    584
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.155435307079403E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78813935222875      -0.141148888069410       0.168962640042424     
 -8.694684406669774E-013   8.00965363766906       8.418507303161550E-002
 -9.494155931343002E-012  8.473259482058669E-012   7.93640757652848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.399632877156790E-002   4.33257407327857        7.64879664575913     
   3.87876484377074        4.35725262380661        3.81112179039659     
  0.235511978737591       0.576660782893882        7.69952655859753     
   4.13930055302942       0.222733853521136        4.01637100641265     
   4.02434329266035       0.183228153176142       9.823385663360393E-002
  0.180098293921086       0.629589947476506        3.71388294356611     
   3.80756193002687        4.28763193197788        7.74066674404547     
   7.62215423193515        4.07920398457124        3.97027761846950     
   5.85512679957600        2.43071078332842        5.91007713818462     
   2.05567618272294        2.68913602135559        1.72335966965256     
   2.12291782988981        2.42273861775594        5.63867635594500     
   5.96297517380968        2.51031900671713        2.05150977000750     
   5.91874063367006        6.25300587440042        6.04212343127053     
   1.91702246807978        6.42796589576937        1.93033118371278     
   2.06761455611667        6.18697134892279        5.82931253933886     
   5.93246643480670        6.44397339800160        2.00830240349901     
   5.99771890806309        2.53106903774210        7.95198149593686     
   1.72985751315530        2.83353462133575        3.75151997976553     
   2.19824865517197        2.04450165675738        7.66245657340906     
   6.08279529880403        2.09905394352845        3.92753886122606     
  2.661025804458868E-002   2.56106952950000        6.02839296417553     
   4.02967517357538        3.03175949439060        1.93839028029732     
   3.98063372747782        2.36140395611137        5.43692782586790     
  3.985989154279387E-002   2.27700801479713        1.63496113265367     
   2.18638664518014        6.72241861105738        7.81690150036529     
   6.32734929781989        6.65020274675257        3.96947268525400     
   5.74019193850576        5.64186383945007        7.87090449109353     
   1.71043994955160        5.69817345161905        4.04983394913288     
   4.00940859782293        6.22062818202336        5.45631761362018     
  1.775176363385210E-002   6.92412480799084        1.60336379862524     
  2.768631922255488E-002   6.47920795239529        5.95686744357069     
   4.16136589974347        6.37892497936004        1.97657771707383     
   2.13414210162667        4.24821089623439        6.05462416038367     
   5.86186976035133        4.46041176057280        2.21485675152724     
   2.01281352610026       0.434703522464047        5.38052414147079     
   5.88244045391010       0.310319790803201        1.73334182240879     
   5.99060661156630       0.251077308675953        6.28327836102250     
   2.08457943718927       0.404087620484206        1.96141500699685     
   1.53062031233947        4.62723549754218        1.74993256121268     
   5.73515261603924        4.25696182238282        5.48502820335863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.728044261257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.427602422898837       0.499377055318182       0.441786532356964     
 -0.140581103201477       0.573960411484137       0.389737866607813     
 -0.318283503442124      -0.139044138095813      -0.363105038452501     
  9.102915639552037E-002  0.430583411920686      -0.483602400951836     
  1.190040445795493E-002   1.08566979278721      -0.426377582301869     
  7.633279583859554E-002 -0.662469287268991      -0.154341349782758     
  0.885114328120220      -0.143644722980300       0.572010528387218     
  0.514925564941050        1.47842267039630      -4.007441180749539E-002
  0.649142023279407       -2.74407421376701       0.985921718793905     
  -1.19848523871887       -1.75694819846071       0.716908500835298     
  -1.74306445886418       -1.79815396097291        1.04297557831132     
  -1.32911438401128      -0.454173463042493       -2.42519699900314     
  0.620859686428972       0.259206259767991       -1.70316993349756     
  0.546475025061060        1.73084984717593      -0.409934629205935     
  -1.76071555044816        2.17917556231216       0.211125849743681     
   3.32003304679544       -1.98022624434034        1.01402493540847     
  -1.07326787794422       0.339523470199587      -0.280492718805064     
  0.749203348296801      -0.873513248552656      -0.498157403046316     
  0.797326795900924       0.968284639197625       0.382144812616963     
 -0.248769746659722      -0.249618971282225       0.448019860863730     
  0.785973927700149      -0.109854578404203       -1.01000162954384     
  -1.33854630240241       -1.42472512092622      -0.562131977848772     
  0.172523818654217      -0.476892532800039       0.172834125192109     
   1.34748462630125       0.375893578085858       0.201094086784640     
  0.111219969878938      -0.906524720052186       0.164610765105477     
 -0.887186466534945       6.737087926014081E-003 -0.279628189739797     
  0.242216338918832        1.39212791457497       0.340067127538484     
  0.819709752008890        1.27151897744497       -2.22203790928450     
 -0.238319806020858       0.442057829805968        1.29675214050668     
   1.22856727158814       -1.45247689119278       0.252207332446677     
   1.20667191774471      -0.884726398240312       0.787019991743353     
  -5.05666807422312      -8.771763740782482E-002  0.532725674662448     
 -0.355929752464039        1.60188814644566       0.915181305064670     
   1.69672612540381      -0.182180717020931       0.306160101079581     
  0.119110514038904      -0.486028015223752      -7.533790610793978E-002
 -0.718328863539195        1.81957730755883      -0.172464023549615     
 -0.890927494150673       9.467489827534130E-002 -0.174869097147648     
   1.00088768118527       0.791600849382316       0.606465164462537     
  0.401116890810814       -2.23090359948968      -0.993454674932912     
  0.329573423132934        1.70406252413634       0.497151705007138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.01707378861386       -25.8342248436846       -39.7401398990031     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.7064228415241      -0.404288819568223       -2.83075369186010     
**************************************************
     Configuration num.    585
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.155435307079403E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79370175587938      -0.120404556230891       0.186781777674893     
 -8.728762997851534E-013   8.01677493161726       8.680517910006622E-002
 -9.487488591781770E-012  8.466093892348532E-012   7.92904287142182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.439791515918693E-002   4.35277593950725        7.63509974590210     
   3.89097605204369        4.38407089315089        3.78972628601031     
  0.243199499394433       0.573233857156945        7.69697318882437     
   4.12899875613615       0.233773489845476        4.03947947680866     
   4.01647381078928       0.214358963765220       0.122926993150259     
  0.168679947711224       0.649017966278384        3.72705943538444     
   3.80801286295144        4.33068014159023        7.73807568164240     
   7.62230011569845        4.12781614126259        4.01977617012893     
   5.87986528648521        2.43225556618846        5.91241118170412     
   2.08053071256831        2.69389737751599        1.73923833233807     
   2.12642689434050        2.43335257826298        5.65034415081867     
   5.96003559010802        2.53844398224335        2.07882831622079     
   5.95097230412204        6.31475930563402        6.05912627398044     
   1.91976733155532        6.42595984940059        1.95746161102483     
   2.06818000059036        6.18023177025280        5.79635777017408     
   5.95141968662008        6.47301132508646        2.03925623735611     
   6.00226423163002        2.62236966531294        8.01414452067995     
   1.68772609854614        2.79870766843939        3.74206987697506     
   2.22191904140893        2.08332052157847        7.66605763476722     
   6.15490380135604        2.10727668992691        3.94743932984992     
  0.143212005918970        2.54158962521441        6.00434371494596     
   3.99918682469519        3.05166074982008        1.91934997806351     
   3.97786371214313        2.31523315255265        5.42118058200485     
  1.527922293959157E-002   2.25401015881667        1.70064086521182     
   2.24495828993753        6.73933068397883        7.79970252315894     
   6.35006442792479        6.69048731584400        3.97554232288392     
   5.72447792922131        5.70562101814660        7.89664474613031     
   1.77117285307443        5.72549193935231        3.98894835333310     
   3.96554614309726        6.22499026722870        5.45069913610357     
  7.735157798781744E-002   6.93798754157219        1.57292069071261     
  6.874790906004116E-002   6.45258446836311        6.00452091312093     
   4.15289138669240        6.39028981705195        2.01889223492993     
   2.13421174407739        4.15948421025061        6.03595736801249     
   5.89599334576133        4.45324877413081        2.22924502887010     
   1.98553214941254       0.459295825415710        5.38415139733095     
   5.86751518265895       0.320421064666189        1.76623266964332     
   6.02361932989937       0.217005629795971        6.32155264014696     
   2.09956712806302       0.407251286937554        1.97090786560227     
   1.54667738882381        4.64760698707297        1.75564737617310     
   5.75462791597048        4.29844390160405        5.48903041546315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.721996976026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.387775631575840       0.422431070246910       0.525213846423995     
 -1.597486846162539E-002  0.462827779004872       0.587050555719579     
 -6.798973178828949E-002  5.750026057278045E-002 -0.312873053420406     
  5.046302219697977E-002  0.323963643162339      -0.660483498671363     
  5.304505032170879E-002  0.976262088478056      -0.319087062147213     
  0.386821678438167      -0.718495854034285      -0.279481893517176     
  0.924023840599523      -2.036106661453378E-002  0.479445527722059     
  0.799460511049753        1.38620151310932      -0.246530241722948     
  0.680554267471660       -2.20671681804828        1.05680733859616     
  -2.04048999390859       -1.77297917794256       0.593690020625039     
  -1.68881359312494       -3.92103233376242       0.128069278671140     
  -1.29735799312104      -0.639655331913441       -2.47826849236017     
  0.314980146966215      -0.580878047938564       -1.68779938067046     
   1.02374350866547        2.35549454181403      -0.423809048144007     
  -1.89701675993076        1.75515053984813       0.873345298721807     
   2.88553805277487       -1.96592597841039       0.612951541328875     
 -0.891730794907824      -6.505576947074511E-002  -1.02616299406294     
   1.05620172739000      -0.659987035409284      -0.251749153395820     
  0.754802296045176       0.721246953287391       0.591156708735079     
 -0.739983266638550      -4.312177984972057E-002  0.749646554386208     
 -0.903594240621141      -2.362792573548980E-002 -0.585208811405323     
 -0.652516784105941       -1.27836810994546      -0.292028916144267     
   1.04520442940197      -6.575029260521074E-002  0.135671033145941     
   1.70404473558215       0.405016362345258      -0.131557631552952     
 -0.129876356622324       -1.13284007969106       0.120943734962839     
 -0.841119489807471      -0.153701341677918       7.999920540128103E-002
  0.362157181369219        1.35463543801028       0.201938511407167     
  0.327329402243975        1.01857913056903       -1.80797762528055     
  0.830489470593255       0.498021751894826        1.17622081604199     
  0.115973923191928       -1.53501488572643       0.484677931227914     
  0.773436296611490      -0.890811916861811       0.431353092057908     
  -4.14055823791577      -0.160251157859475       0.599167024546216     
 -8.986286125003069E-002   4.97954855144071        1.10922985412189     
   1.53682012324928       0.331611441761228       0.404134302992485     
  0.213114131341835      -0.871838773993893      -3.465760104004216E-002
 -0.617444376798542        1.75602559736615      -0.246242164632531     
 -0.873858595931825       0.940368083305206      -0.143821137260516     
   1.04373070259649       0.824227070952468       0.539322710973335     
  0.321220522538645       -2.87910597927415       -1.24176756238860     
  6.821900254930381E-002   1.01889692976171       0.688075046344376     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.00058504112743       -17.7289405593783       -40.6977394617561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.2155970203052        4.62157884439650       -4.59950571290396     
**************************************************
     Configuration num.    586
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.155435307079403E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80517528980053       0.107566414504854       0.302781600135935     
 -9.043474019926032E-013   8.06792235277565       7.077798082742372E-002
 -9.262114349065799E-012  8.418213156270933E-012   7.84823373772242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73896344022474        4.59941303747055        7.98080946070707     
   4.08135296466692        4.56894856287043        3.80560768412478     
  0.369981276145657       0.531914120886111        7.64947688696511     
   4.05629357089892       0.392484411762000        4.04227698138345     
   3.96208322831400       0.584053856051240       0.230382509810338     
  0.142520589624730       0.721869913745274        3.78482309681346     
   3.96724658055151        4.82632314289881        7.67607729252821     
   7.77410242217894        4.69642160086923        4.41875071616339     
   5.98832861579638        2.49338727326961        6.06467890701461     
   2.06755498478500        2.40933508468753        1.92074457179684     
   2.13511059156272        2.29859569723408        5.79354177077921     
   5.93940444504405        2.64722175108422        1.98567576767686     
   6.09481503107722        6.73291634244583        6.02942725938186     
   2.02877582307255        6.50561037058244        1.84662599075422     
   2.03046621849290        6.51820792332020        5.69196608696466     
   6.11159185633037        6.71935007435332        2.13174764567319     
   5.78144173112320        2.96828795231252        7.91033058635927     
   2.20795234489569        2.67010173445288        3.82860861652407     
   2.27458646148220        2.37346467179715        7.72411475468063     
   6.04344515280841        2.64656711527257        3.93125029095352     
  0.266790215101965        2.53326666108694        5.89505829879571     
   3.92119400549909        2.78658886060658        2.04402871597288     
   4.00551313852977        2.45417276052511        5.75800900088252     
  0.110559309470453        2.22073286794855        1.52934869522519     
   2.25646595167913        6.65136142586634        7.79744578371782     
   6.38334997783925        6.94492691039803        4.08816953395583     
   5.76558599297819        6.92611227822513        8.08107730514715     
   1.59725184134250        6.21392261873667        3.62615194732107     
   4.12793372486840        6.73189836552524        5.75023997166616     
  0.297120184962864        6.70603370272816        1.49647339295806     
  0.200168788297072        6.42630506731381        5.96318185696955     
   4.30638701200689        6.42846547391967        2.32703109793913     
   2.08635551312047        4.21711038597040        5.85189447351208     
   6.38510740130692        4.71735058478585        2.27877988957723     
   1.92973036792188       0.339854153155360        5.61237216678885     
   5.67347408945550       0.693114846134571        1.96644420997926     
   6.14312634919562       0.485199294644968        6.46806072723426     
   2.42598675409467       0.448609793020296        2.24171118793694     
   1.95175448196395        4.60586956870644        1.46257963494975     
   5.95243744815022        4.65647372774201        6.04463786442799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.466074702195     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.957621203088525      -5.297009473057248E-002  0.347577934414899     
 -0.250976647455503      -0.849717941162971       0.881374690075267     
 -0.747796574123308      -0.406317101409414      -0.132251571300510     
  0.559511322659669       0.832090160532959      -0.710173151229793     
  0.741755421229275      -0.218102549259926      -0.504312123772426     
  2.321157892915237E-002 -0.204158980260395      -0.364020878755169     
 -0.235006357987300      -0.685291391235617       4.114387802444238E-002
  0.277038668711932       -1.11476287573167      -0.826496307755102     
 -0.507494923297113       0.595197266083568       -1.14418527353357     
 -7.592066610220249E-002   1.45276499310993      -0.993828674623323     
  0.616072934364785        2.05757370600431      -0.293321011036235     
  6.399334903484760E-002 -5.287444371173473E-002  0.165677938248588     
 -0.965725032891079      -0.562922032357503       0.647629360548097     
   2.04495011926568      -0.434863661155555       0.378214012088140     
   1.88179754824963       -1.30212268292647       0.481173958093525     
   1.72677364278200       0.525728607971883      -0.570666654799365     
  0.131225264942662      -0.754643307619001       0.783692540674012     
  -1.21671747525994      -0.469164236268614       0.435651855819643     
 -0.286823725555440      -0.869902698316999       0.783803369892225     
  0.404182472284069      -0.593436767406478        1.25843490377739     
  -2.85794587853167      -0.577000209955524      -0.300879088322724     
   1.82127636695428       0.349263225132443      -0.297972288384292     
   2.34056515257037      -0.658935344658233       6.442919230013563E-002
 -0.149659305452169       0.137380902291953       0.712665336505792     
   1.08366194212658        1.01495940235902       -1.99973320061085     
 -9.522488564089999E-002 -0.178223016162476       0.192252349352593     
  0.375414763747030       -2.10182636838654      -0.363414286452778     
   1.07984914600557       0.352818724103861        2.96836956950930     
 -0.533769524880869      -0.671435996640207      -3.220011145205635E-002
  -3.31984813839381       0.996438710128428      -0.146667177678336     
  -1.46428108499109      -0.497535156994820       0.387984545249293     
  -2.90602553482056      -0.139785779308411       3.613775471243363E-002
  0.257440785393140        2.72876335868447       0.141678183895633     
 -0.329237780355009      -0.114363635740631      -0.317072524525648     
 -1.652082078920605E-002  0.830769554141775      -0.605226490589000     
  0.250200992415623      -0.315083595175976       0.362647531850409     
  8.178869840051414E-002   2.92502521651872      -0.977831599815781     
 -0.968103463058402      -0.161105345483482      -0.412955997456727     
  0.286563730863824      -0.935380787750487       0.329921186114574     
 -0.102923572544541       0.144703355733256      -0.415015055407733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5422067845557       -37.9789125418036       -9.54737422681854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.21029695683499       -15.8756386794585       -34.7998349153844     
**************************************************
     Configuration num.    587
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.155435307079403E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82006140557989       0.233609342741852       0.262834400683189     
 -8.297320484302182E-013   8.06367669235702       8.089317859440717E-003
 -9.250824204249436E-012  8.408792767565412E-012   7.82644891073840     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76045002144779        4.73190304847952        8.04103353812269     
   4.17399600046899        4.53361712188003        3.89840558572303     
  0.380016352850224       0.500387066307183        7.66957649011540     
   4.06098338680499       0.544270039320189        3.89085422767829     
   4.01850635973157       0.722566554405582       0.172997709446694     
  0.138212781027166       0.720770188088691        3.76468888226293     
   4.09527864516409        5.00832354593392        7.60826777867498     
  8.679808596714030E-002   4.61812248389213        4.12655925217913     
   5.95357098042543        2.66680187825148        5.99487494939696     
   2.05465101363264        2.31479463099324        1.90440472623114     
   2.17255135928618        2.41259931645798        5.88364070541355     
   6.02531063805323        2.67205318361923        1.90408692515284     
   6.01998270086303        6.84470460600279        5.95435219343291     
   2.13570302412986        6.47061281387484        1.69551127944265     
   2.13818484120421        6.68007254698643        5.80539997983790     
   6.12871159699532        6.82825166772234        2.00624457020701     
   5.71005201107929        2.81016878269038        7.81984358737484     
   2.19171822552390        2.65658354214853        3.93326072290271     
   2.06909942056092        1.99106123362895        7.85287855134904     
   6.02105555445368        2.79911001695415        4.04262581351833     
  4.606139543686628E-002   2.46368672979256        5.87966871587396     
   4.06616744327794        2.74692384736176        2.15461030031983     
   4.08086996974003        2.44719015805389        5.99831834161428     
  7.146220285788350E-002   2.26678264975850        1.41290226893234     
   2.33527287443541        7.16151544329625        7.58839545513254     
   6.41137573278865        6.97094659095328        3.94137264577112     
   5.81727285691916        6.73240105305615        7.85984273986573     
   1.63467756523110        6.49751974040191        3.72166927807023     
   4.04348535869156        6.81764713704670        5.71668628085781     
  8.338594434507175E-002   6.95197632660093        1.36249694409149     
  0.113338519754096        6.51445566698281        5.79191545792309     
   3.97823856268826        6.55880282505041        2.20587662384361     
   2.15318236765799        4.69842960932324        5.66879652114343     
   6.18770075762665        4.73985263737185        1.96767748971926     
   1.95948643692431       0.534303056466563        5.49644064931275     
   5.74232111549130       0.685635622713841        2.06438771417912     
   6.26580568977153       0.862438501868811        6.06690826918192     
   2.04575845578700       0.391958640430457        2.17459668048711     
   2.25710622775360        4.53285264653105        1.54982120086075     
   6.03445164425937        4.80237733769533        6.09678764711758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.202568896082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.791887429506919      -3.915595468365825E-002 -0.730681248361777     
 -0.738868870067315       0.189860050064386      -0.445165213416443     
  -1.86722909714527       9.299879198043053E-002  -1.72291445076034     
 -0.302662670071124       0.244917377912002      -0.154269681199936     
   1.63546121917817      -0.214490163696524      -2.692733788927317E-002
 -5.441614258934683E-004 -0.861884011990011       0.242982705212656     
 -0.210687398471407       -1.03475009675519       0.691822140660640     
  0.650735744982395      -0.232710678822821      -0.573498409410348     
  0.393173609040516        1.28352275387843      -0.867987494148735     
  0.694888508393292        2.59677512492456       0.405693201940626     
 -0.866688693567774        1.46442305828589      -0.405229140889377     
  -1.73176352712535       0.908775418165527        1.06031688717633     
  0.362985134737869       0.893414452420189      -0.888615644316687     
  -1.55838281660746        1.19896834548387        2.32556947175073     
  -1.47903539331318      -0.935794497009773       -2.99383787926053     
  -2.12250087833019      -0.663476950501590       0.355134077722155     
  0.241393561350889       0.165117922541915        2.09796769559983     
 -0.626696446351824       4.256420344863065E-002 -0.478470579215628     
  0.959693512049255        1.47813796433324       -1.27401216350349     
  0.589841584098773      -0.113975526083632      -0.999435842033571     
   2.07740455605407        1.07112949132565      -8.786292288448513E-002
 -0.557063636026393      -0.773188452211465      -7.438180675670826E-002
  -1.50493129970080       0.173251796860480      -0.588161839173729     
   1.19300715696050       0.322356191547999        1.11459234610208     
  0.206615208532860       -1.22238061078846        2.62108798844676     
 -0.949329008770335      -0.549723517135358       0.140697816696766     
 -0.457793634535258       0.242520222449959       0.826027347514276     
  0.655147707742050      -0.422254756993085      -0.588477351125815     
  0.753002883933204      -0.279035334816546      -0.505420196504529     
   1.93815646313292       -2.08299203905099       0.691703628617830     
  0.892476120684260       4.255666048553801E-002   1.14909454486417     
   1.29707254657759      -0.166403191875072      -9.254840280708476E-002
  0.433673520361832      -0.831866837507977        1.09197230168503     
 -3.130893016393662E-002  5.642704732518048E-002  0.721660923823198     
 -6.830477505979358E-002  4.880728728183387E-002 -0.501861938620602     
 -5.714846217619158E-002  0.461994313922721      -0.242269967669380     
 -0.110546239613739       -3.09435962045897      -0.212514679964524     
  0.656440427702770       0.846515898282625       5.748666559639593E-003
 -0.980186291062084      -0.204396015586754      -0.362050712618201     
 -0.203565629412712      -0.108970095440749      -0.730069172375149     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.47685886358921       -26.1179115974156       -5.21101611756554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5172562804166       -4.39631954536311       -30.4229675190788     
**************************************************
     Configuration num.    588
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.171414541935614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82553485788545       0.257648516083061       0.253650948908054     
 -8.093193417199965E-013   8.06255269338656      -5.374439010903577E-003
 -9.257009015388666E-012  8.408769729327846E-012   7.82305915230310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77596171663370        4.75996759417866        8.04721325004359     
   4.18895561247976        4.52690582102171        3.90992290413146     
  0.364983655181120       0.496806154496893        7.66212573025896     
   4.06310055869450       0.577488507300917        3.85400018310285     
   4.04164337943522       0.740177316446661       0.166292013695233     
  0.134847686061007       0.714987830789198        3.75981647340273     
   4.11950869874657        5.03474187818776        7.59688271467624     
  0.113047100637052        4.62207798454473        4.11872608003371     
   5.96024752644061        2.70224816132751        5.97774812171889     
   2.05245180667271        2.31320143912691        1.90710445824562     
   2.17505960929198        2.45261935892356        5.89923673229383     
   6.03187111149433        2.67831464886635        1.91128514550886     
   6.00939392099648        6.87090440334830        5.93671188805170     
   2.14920204537062        6.47047939489979        1.68345440918655     
   2.14735019458517        6.70278158908969        5.80949259014427     
   6.12778385174297        6.84055771051542        1.97834821282201     
   5.68326897853023        2.79131902294771        7.75040316530500     
   2.14149633201339        2.63466161925932        3.97231948272781     
   2.06480652079642        1.95447825604494        7.81166440627913     
   6.03730590544225        2.80058964778990        4.04607113808059     
  2.933689061972837E-002   2.48428325950878        5.86670139059177     
   4.12495093930989        2.70447579226627        2.15642312663552     
   4.02764012583900        2.44170910573584        6.01447736604912     
  0.132958615552807        2.28789363137192        1.44376848598916     
   2.36551860567952        7.21828616750343        7.60695641397471     
   6.39331977248264        6.95457809587265        3.93912259695103     
   5.80957233806455        6.66473181170230        7.84173501785866     
   1.69827207573294        6.55342688932079        3.74776683699356     
   4.08070093046024        6.81633037387742        5.68861678920195     
  7.297296813292256E-002   6.93531498862577        1.36897257407962     
  0.118874601372698        6.51775390955590        5.81260275749952     
   3.90169727144514        6.57769191883503        2.18590250349594     
   2.18799745259820        4.81408816583356        5.68981871266287     
   6.14406105192316        4.76863636834216        1.92710405755983     
   1.96517042131622       0.524489199074788        5.45207028207215     
   5.75092343640117       0.724131811251012        2.07802004573740     
   6.26775375138219       0.923906073525596        5.96788040533112     
   1.99641775880958       0.429404108503621        2.15734053315084     
   2.28095544671834        4.51682869859642        1.53903868590264     
   6.01993767433458        4.81585248923359        6.08693559981867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.542289597157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702716751820334      -5.249534181500059E-002 -0.771073891231654     
 -0.690073176273250       0.293634830870415      -0.539062098742644     
  -1.87336579453636       5.516007446038296E-002  -1.51257570194720     
 -0.422642884596786       0.110418367018753       0.208496039584743     
   1.60690602107292      -1.714362862218008E-002 -4.177480887696321E-002
 -2.756630152125615E-002 -0.889762612866996       0.281923480913088     
 -0.458053296028714       -1.31303940220330       0.752448384532680     
  0.578167634479246      -3.109590038048744E-002 -0.421508217955521     
 -0.260286401314608        1.32581335627299       -1.40270183698066     
   1.02840306225355        2.90345877605722      -7.218205869980229E-002
  -1.71401042784449       0.324022103677807      -0.631907565152147     
 -0.673948813038626        1.18073709108812       0.313500581569777     
  0.930703277047902       0.763611305941737      -0.857957712792430     
  -2.60254858545667        1.29660429305859        1.96562336616333     
 -0.916938467154233      -2.145322476177413E-002  -2.42294597082219     
  -2.18343965313173      -0.634833081944506       0.672489742939750     
  0.333738386537102       0.224225713002874        4.05415500977509     
 -0.405802676204183       0.443657189886449       -1.22721683375102     
   1.04295719509188        1.68841178651080      -0.318567201891660     
  0.447103685073892       0.242236011326805       -1.59698663135086     
   2.10725456336663        1.15307856567089       8.692302872431673E-002
  -1.49646479201012      -0.503835859556271       0.123194852387442     
  0.122274048813750       0.393041242654478      -0.781717329904905     
 -1.189251487897334E-002  0.421499180996433       0.901743535157280     
 -6.295053475668289E-002  -1.59374650264440        1.85920171275381     
 -0.831795901368388      -0.409592699393152      -0.136695744956516     
 -0.206652993090280       0.845693362178070       0.875496733505356     
  0.195016770822006      -0.602301329948195      -0.683831857200016     
 -0.104084522985000      -6.902195103953288E-002 -0.398809897873676     
   2.01668788320979       -1.88275684032513       0.584458105469704     
  0.762597871763434       4.120178630283569E-002   1.08397882744621     
   2.81559805917475       1.219190272444521E-002  0.186515035660115     
  0.367498345382778       -2.18798500774029       0.833773492559769     
 -8.956100955287155E-003 -0.121676438564330       0.788829447514287     
 -3.299887296804424E-003  0.894746792028030      -0.210946951989391     
  0.170882063129842      -0.255139204177999      -0.381777749827764     
 -4.384525328660163E-002  -4.00699871546869      -6.455954353954636E-003
  0.788464317211781       7.438136657231022E-002  6.926703149136497E-002
  -1.01018333555630      -0.114190696265119      -0.315618255260942     
 -6.681926842261818E-003  2.388187641728098E-002 -0.914299796610157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.88468748697935       -13.6586001536599      -0.657059159263987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9885099851112       -7.12217707945492       -27.9425329068337     
**************************************************
     Configuration num.    589
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.171414541935614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83153035440876       0.281544409205454       0.244255370547214     
 -7.793634481510128E-013   8.06304495371100      -1.878710885639832E-002
 -9.302849418746179E-012  8.419259630542722E-012   7.82015468757646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79187549834335        4.79019429607769        8.04913360325847     
   4.20373103931200        4.52327577685560        3.91811984384405     
  0.344585357117126       0.493602814154490        7.65022265290945     
   4.06493280041192       0.608451000632836        3.81708748611312     
   4.07179842719581       0.756316038118294       0.159257769795329     
  0.133542037442633       0.706100710736836        3.75270885425600     
   4.14094703482648        5.05889825666449        7.58794407347648     
  0.142085559028918        4.62756274381161        4.10861485591236     
   5.96628567466218        2.74149443333291        5.95849580695449     
   2.05241297999605        2.31834615460976        1.91057536385113     
   2.17553101097396        2.49236007411276        5.91409715154924     
   6.03587403536153        2.68632964801630        1.91797618819335     
   6.00047484797221        6.89844041596827        5.91839918062055     
   2.15721982393887        6.47409950466311        1.67821386974332     
   2.15200214398542        6.72621537520773        5.80806943367282     
   6.12234107531484        6.85215442411304        1.95076563705976     
   5.65503829642407        2.77547233639094        7.74417012886379     
   2.08515911009589        2.61634584785300        3.99600852512287     
   2.07562819115663        1.94260326120634        7.76422390298540     
   6.06196299672935        2.80441848915729        4.02520313345919     
  4.449246689417729E-002   2.52564629232931        5.85835218306005     
   4.16129305597240        2.65521896270202        2.16285310800224     
   3.97782176106130        2.44041241531203        6.02035093998666     
  0.196624125314830        2.31496707444539        1.49360401064133     
   2.39401201806683        7.24518332746812        7.65083463424518     
   6.36888328003498        6.93402733969513        3.93348094061844     
   5.80054094568097        6.61104687009558        7.83620305284453     
   1.76919903791836        6.59781983640695        3.76394560000941     
   4.12096198120217        6.81788918438695        5.65650717922287     
  9.341947418265098E-002   6.89188811372201        1.38624457961029     
  0.135101560748571        6.51070138728527        5.85105219884204     
   3.87346137683627        6.60090136066848        2.16920046471597     
   2.22852912872918        4.89797987988445        5.72337932826800     
   6.09995917509171        4.79443662920808        1.89440377851028     
   1.97489581911521       0.532364709324043        5.40762040952314     
   5.76148146705195       0.763473007119916        2.08430368388104     
   6.26579721443606       0.921889023057731        5.86922595134924     
   1.96026034413955       0.470805700722318        2.13685464790268     
   2.28972991196288        4.50406908845218        1.52248009428136     
   6.00691663953605        4.82564137392899        6.06716791963598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.306257071359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.603304243527856      -4.886579437537025E-002 -0.742812641098340     
 -0.592385354397680       0.421008382364334      -0.617309120990964     
  -1.65936631613179      -9.187783590644408E-004  -1.10668274091522     
 -0.455830563185172      -6.460039424113598E-002  0.545898425023916     
   1.48182864721423       6.999514874770232E-002 -8.344519971234127E-002
 -0.105407149870499      -0.869637654669005       0.313651786591451     
 -0.797432216486982       -1.62922608462625       0.806685043060305     
  0.450861765396908       7.331057607074316E-002 -0.300816134141842     
 -0.318292527208445       0.456394377205644      -0.933857328192429     
   1.58462422792704        3.23309059514958      -0.420219448356892     
  -2.65924485888385      -0.255269455950225       -1.06714459720815     
  0.220765425976777        1.39802752064745       4.453700543106148E-002
   1.60462679900783       0.518866303946346      -0.659654703607110     
  -3.27077996675194        1.21161830150445        1.68278393401951     
 -0.433833144167186        1.24533057579450       -1.71307683815930     
  -1.75469743166994      -0.523978926022497       0.927856973333237     
  0.573549434066844       0.116568134325808        3.71285370593670     
 -0.151390038485448       0.802502890261090       -1.72501841458811     
  0.814928598892612        1.57973548235889       0.663580920247814     
  0.358542709322442       0.477276142146615       -1.64855090409865     
   1.40187899496485       0.968066953474116       0.253913997215583     
  -2.16567214986035      -0.163112631171699       0.232781886107714     
   1.92246195613677       0.561329948104477      -0.899998051121502     
  -1.38927932746489       0.502317201656859       0.568046561562124     
 -0.283431914212598       -1.83996309544060       0.688580251238654     
 -0.608737484829773      -0.285965962441591      -0.244594029111583     
  0.214728678431238        1.48591043057745       0.525581538796945     
 -0.153019207448398      -0.751843046165167      -0.654154707972515     
  -1.02392129834839       0.144087542898538      -0.270958884077436     
   1.58543904804408       -1.62427225182852       0.381662490732120     
  0.547107849035441       5.898908545735655E-002  0.922757779355214     
   3.64406027545943       0.144565882745235       0.375312253189498     
  0.337929245945687       -3.51356366001937       0.579246378803889     
  5.099617416860858E-002 -0.289843785329136       0.800745661584913     
  3.538327014587597E-002   1.08746277154968       0.205435026330331     
  0.447737753276963      -0.997560394211546      -0.515934806391853     
 -0.155815732970328       -2.98050482829059       0.350107753084371     
  0.923755145286908      -0.749292547053785       0.226244714492496     
 -0.921559569385729       4.775193895992223E-002 -0.220549451254475     
  9.257700992819749E-002 -2.044829073468242E-002 -0.985406502543482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7927593004234       -9.98151652836332       -2.54514803585922     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9324680647201       -10.2246689022364       -24.3087736573790     
**************************************************
     Configuration num.    590
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.171414541935614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84042280170944       0.306402658699480       0.235965211856717     
 -7.108984128262271E-013   8.06430830936624      -3.217850147644315E-002
 -9.472073305706561E-012  8.481437367027657E-012   7.81944071222206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81145256535155        4.82061303483671       0.230550429697217     
   4.21997979645366        4.52192424607334        3.92752697076181     
  0.319479587146129       0.491570304446072        7.63755640539296     
   4.06511133277466       0.638082232739227        3.78525695505646     
   4.10800065020198       0.774290017160868       0.151154494102478     
  0.131694754917657       0.692948507696324        3.74885990838813     
   4.16103616221914        5.08060351439814        7.58315520187306     
  0.172110156893972        4.63375502930088        4.09890011902073     
   5.97421168159386        2.78352551209370        5.93870192004395     
   2.05638992680734        2.33152706955867        1.91297808393836     
   2.17204137943783        2.53138071956740        5.93042155598673     
   6.04376431814909        2.69903224008139        1.92581790913906     
   5.99691922565059        6.92946404451389        5.89961115590894     
   2.15851061974554        6.48076348887268        1.68076613027206     
   2.15628423345823        6.75194092818155        5.80449801836174     
   6.11367732576516        6.86434184031985        1.92719615924065     
   5.62774315567497        2.76386956601934        7.79341848463755     
   2.02802533185244        2.61159317295113        3.99742958032698     
   2.10024043561561        1.95172072861497        7.72701868962934     
   6.09688247698305        2.81650240472501        3.98585345268446     
  8.059956150545831E-002   2.58641267314247        5.85830601725507     
   4.16603138205282        2.60473842311906        2.17213588049346     
   3.96015110978414        2.44179760971795        6.01791302090661     
  0.239430022905950        2.35281014359354        1.55643361026348     
   2.41675120088754        7.23785261185454        7.70473846227111     
   6.34302204156962        6.90943633460306        3.92598489635087     
   5.79692487744385        6.58317784895109        7.84018923499539     
   1.83769956937040        6.62695507451444        3.77643149577606     
   4.14817370276671        6.81941314190888        5.62213200003813     
  0.141483403468298        6.82512904686049        1.41045290194926     
  0.158433213723786        6.50629298650886        5.90424859911932     
   3.90004809814234        6.62520912181395        2.16210131999727     
   2.27663158661661        4.93399412909004        5.76992300720508     
   6.06464503049175        4.81720510511761        1.87360456424690     
   1.98404649152680       0.561481986116105        5.37191054388123     
   5.78100948439064       0.792359482869919        2.08891613141691     
   6.26269474534499       0.873527664599973        5.77821070963116     
   1.93746690495314       0.495239289177911        2.11251759592948     
   2.28964273828668        4.49483476095377        1.50260738205249     
   5.99788397363749        4.83090775278224        6.04041999654377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.690065587463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.503104901627298      -2.783556578516934E-002 -0.696507002747341     
 -0.522923379348771       0.570672877497630      -0.665632040205531     
  -1.25521861565012      -4.542788302003441E-002 -0.646860294993717     
 -0.451892646388377      -0.269938014406024       0.833286464339876     
   1.21128074693454      -8.068396433582849E-003 -0.136195618522559     
 -0.110562303708147      -0.788151790225413       0.267815354326352     
  -1.10073222074597       -1.91832787937909       0.828884615237416     
  0.321092526756777       9.803536445738321E-002 -0.191647272279281     
 -0.216344139335548      -0.580736273287472       9.676932014164143E-002
   2.20146123540039        3.29519572477933      -0.596692333812784     
  -2.85073285649473      -0.326027708039403       -1.79358422307779     
  0.391999941759462        1.46467821760715       8.279816591282453E-002
   1.99728289370422       4.387549821832504E-002 -0.430077156938260     
  -2.61138562853333       0.940187782189161        1.86232090219879     
 -0.196562308272553        1.75740743399200       -1.36084900741233     
 -0.994196360186696      -0.433652537014636        1.16994717946236     
  0.929301466475649       5.467917673507958E-002   1.88722357292841     
  9.418081164669116E-002   1.01799098519241       -1.77926626785829     
  0.348033007722979        1.15757934168537        1.54885780533517     
  0.369985125156274       0.527027421505265       -1.07062400953094     
  0.501161893930546       0.635799466597101       0.401173982978500     
  -2.16353432153929       0.134823838604361       0.209893384523773     
   2.79015841838427       0.665178047415575       -1.05925654436994     
  -2.46674645325549       0.524796105026250       0.188126043423109     
 -0.318493725008925       -1.69879542846018      -0.468390823633539     
 -0.313945241215014      -0.221481474154661      -0.279693892194287     
  0.639419346668985        2.05596486596210      -3.327056120720246E-002
 -0.344755986152613      -0.869315874720391      -0.521890858006537     
  -1.51382377779959       0.320327705909970      -0.113648502367866     
  0.614294254846400       -1.33172883307293       0.172652346891916     
  0.282945233378871       6.277731843207564E-002  0.694923345836622     
   3.08660206259010       0.172984012832858       0.213247296773815     
  0.290253255300620       -3.91570361015630       0.482196552350491     
  0.139273181847923      -0.458781007534210       0.747018895911532     
  6.694723558124828E-002  0.840086969745636       0.712466308859917     
  0.705830307743252       -1.43198112858339      -0.640037402541541     
 -0.329480932169148       -1.12954070909372       0.700912348784968     
  0.952941567714433       -1.06628233108857       0.347431900851717     
 -0.807146953264925       0.266017583843500      -5.730293014311780E-002
  0.117584024327811      -9.221240702110858E-002 -0.920523569380369     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.15575567407785       -17.8866665166592       -10.5729045758200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1284945977343       -12.4239033417902       -22.7662854098438     
**************************************************
     Configuration num.    591
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.171414541935614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87444545387589       0.460194925667281       5.680376764802433E-002
 -4.383640901357482E-013   8.03517983020732      -0.192301439298892     
 -9.649856407426067E-012  8.556893813834905E-012   7.82389867699571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.218577583673573        4.48412261669359       2.909595042173817E-002
   4.19259032325720        4.64493794399766        3.86275692320339     
   7.86670866418611       0.985205968626059        7.63894978397481     
   3.98079025981104       0.740381112897074        3.71309557727483     
   4.41381754046338       0.845068346681430        7.79724764320761     
  0.141385073034952       0.483728218255896        3.70004753682501     
   4.23223606825431        4.90039932852278        7.67917836213025     
  0.400383370522693        4.69514731150314        3.99354511965768     
   6.13462569044347        2.96011541816631        5.73060025667777     
   2.04018850233139        2.78476950065836        1.87618526223370     
   2.06171330037740        2.83007717145628        5.83673758025449     
   6.05074420293730        2.86745037064653        1.98390413340597     
   6.13172756968300        6.93153528600719        5.52972984991681     
   2.07709633234404        6.57336806311182        1.90546637786386     
   2.19044961452286        6.88768085409804        5.66047808224332     
   6.10460931554994        6.69526030579884        1.78729584372956     
   6.08182565169406        2.76415052436096        7.71683026298347     
   2.07777720286643        3.01517895267659        3.98227769631412     
   2.18610248212027        2.53575577486840        7.70818355985741     
   6.49791382265059        3.11977526406406        3.69742068391684     
  7.239492006361321E-002   2.95011756340187        5.95856106177800     
   4.24079003579757        2.58751578274081        1.87129344294042     
   3.95307972065973        2.65130665820714        5.27318760844570     
  0.228580346433574        2.80501050963943        1.70228459637929     
   2.39584107133946        6.74154505306415        7.62558760549544     
   6.36172158943630        6.70782991990287        3.68392153930738     
   6.01333981186842        7.28990814934862        7.58414590088393     
   2.07368038627026        6.18775585575484        3.87949374866890     
   4.19759750735367        7.11768098070737        5.30430527956257     
  0.105370570606579        6.11213201087479        1.88138148779107     
  0.226720309902624        6.51121232494731        5.78661029231613     
   3.99579361687547        6.95899937512333        1.77777200194286     
   2.34180927239458        4.85593671456815        6.10538073102384     
   5.57823690532597        4.83459280025146        1.75421395433365     
   1.67369656853772       0.695560960582825        5.82160773928253     
   6.67625116882825       0.893904348925380        1.86379137517428     
   6.18809537197295       0.907028883498721        5.60451112511836     
   2.03414442103844       0.704840949614506        2.17369739402315     
   2.31352813164567        4.67870335391253        1.70623592429827     
   5.83990856480534        5.05612114944422        5.78051842578384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.378094425974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.015257366690500E-002  0.783392384113177       -1.01780164515523     
 -0.588607111764601       0.643551545084370      -8.709063686786468E-002
  0.838019795581211       3.104672108150704E-002  0.237587046515433     
  0.215869088412317       0.225788807213584       0.142041308758011     
  -1.71218685673817       0.364939699176021      -0.138471821550462     
  7.959881001095537E-002  9.846201602366211E-002  0.786546898317541     
 -0.986316057689485       0.107901151934321      -0.361454359947230     
  -1.54401695771149      -0.842426083555838      -5.100885089595871E-002
  -1.07430746881105      -0.414521434290079      -0.727016549025733     
   3.09283280334101       -1.73969551398205       0.350900754651917     
  0.297075593506156      -0.866375969258958       0.305691120240802     
   3.02613526527461       0.468643613616287       -3.51171802389813     
 -0.342162328851470        1.59816850972289        1.70002728517252     
  0.706176587013584        1.19228729311103       -1.75328126652003     
  4.265041061186214E-002  -1.69160755358498        1.56373035743373     
  -1.35521229626357        2.65503629599268      -0.464535640813911     
 -0.666625645700155       0.290409842413479       9.303668955924142E-002
 -0.877316369985145      -0.393707829185954       -3.09685758421902     
  0.467367259010304       0.176291646607959        1.50216927050470     
 -0.485902680244310      -0.100523006710416        3.38666466977827     
   1.29103320151077       1.101953756493103E-002 -0.198464174532842     
  -2.38675165989008      -0.625947687736856       0.550044651940788     
   2.22858440071214      -1.859700588012777E-002   1.67905414934623     
  -2.07402584609707      -0.182050046574532       8.743776563813828E-002
 -0.369242351880985       0.983078957378958       0.178654641831989     
 -0.451031836624433       0.115525836359293      -0.125372241977282     
  0.530415040842488       -2.19919917812102       0.159163872317875     
   1.03296999300206        1.72825899453544       -1.03209074069987     
  -1.01751919111649      -0.115922981111390       0.473189771845637     
   1.71848808208915       0.367338049643589      -0.822115866224968     
 -0.131183927602542      -0.255767914750562       0.193126824239420     
   1.21894712836733       4.006592140791089E-002  0.433368439290615     
 -8.026972983828667E-002  -1.59629518520586      -0.451786000629099     
  0.388646769168320      -0.667712824427013       0.342033347048168     
  0.714337315859323        1.17504010906502       -1.17864932803933     
  -1.99467831168715      -0.130676643034406       0.719996676622842     
  0.158877208783036       0.846857669413136      -0.142608892393620     
 -0.311646245562134      -9.581003193817775E-002  0.176200664531367     
  0.377674628023051      -0.421634190993521      -0.393932024139671     
 -3.953292251896371E-002  -1.54300955986292       0.493609159687866     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.67150674144834       -46.3441227072279        3.07043788289724     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -35.8458630100571        16.0477714943238        9.57196890029689     
**************************************************
     Configuration num.    592
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.171414541935614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86886387447109       0.453487886952704       3.556720942061933E-002
 -4.337163036988382E-013   8.02788149254665      -0.195615627083964     
 -9.647585576914175E-012  8.558207346390820E-012   7.82379021689172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243178005332038        4.47852432122596       2.602724517835929E-002
   4.17162459775089        4.66546508638855        3.85481578368364     
   7.84573552607722       0.988502124983927        7.62311155786788     
   3.97395389442044       0.733996718693450        3.72161219957998     
   4.40586162490484       0.843998712104873        7.77475862602115     
  0.146827235592460       0.470786194719957        3.69673822530189     
   4.23047203276732        4.87313099708663        7.68994641755718     
  0.384952087560340        4.69362633349535        3.98591404682047     
   6.14194768926017        2.95662669540886        5.70790246805798     
   2.04088809879548        2.80261180550327        1.87378541819470     
   2.06346147675982        2.82313775339034        5.82320080477749     
   6.06503064571424        2.86497820714899        1.96095978992876     
   6.13881342468433        6.91192059371084        5.51442845785434     
   2.06188740294664        6.57558793220943        1.90902332359510     
   2.20001013923845        6.85725390194361        5.67261661088186     
   6.10069239809824        6.67691582026309        1.77271404096230     
   6.10139454781015        2.74522714173517        7.75606418608395     
   2.13129521651220        2.98133240241283        3.92889445313945     
   2.19217975355131        2.59759322141889        7.73417589183991     
   6.50736542422168        3.12995261886613        3.68676192732209     
  8.734577434842423E-002   2.90093828792585        5.92468564423987     
   4.21563108354643        2.58985387876330        1.83085096631074     
   3.97893181452283        2.65158672729927        5.25656584516594     
  0.198134062432722        2.79518455928817        1.68360230534562     
   2.34645437093576        6.80443672436924        7.65943493863639     
   6.35734342155258        6.73724357391230        3.67764235838588     
   6.01990036240318        7.22122100846891        7.58937658612646     
   2.07776778535950        6.22175932415640        3.88342744298401     
   4.16152757874744        7.15576807940412        5.30582035163388     
  0.142602287975948        6.12806653881682        1.92111066128317     
  0.214299121330147        6.49512415185508        5.67796402905728     
   4.08129146707967        6.97745684815577        1.72699572747249     
   2.28440478580159        4.87339437745798        6.07501692523432     
   5.53248089123971        4.85764448611700        1.74546606000444     
   1.64487058684671       0.722479808275706        5.81028300738632     
   6.65881780059548       0.919360977968879        1.89949494864724     
   6.21760732302495       0.850964817784410        5.64910156978833     
   2.00980464018016       0.754742060556929        2.20069444215521     
   2.37843064621549        4.72725441559655        1.73452869559979     
   5.82153496420024        5.02108387033430        5.84401544360164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.916201279211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.241657800947146E-002  0.774868540906365       -1.14404698397637     
 -0.488681560008749       0.452137677017819      -6.161605053667201E-002
  0.985906261403110      -9.936877820533663E-002  0.297698934302813     
  0.155648721891668       0.389746586025584      -0.150843482861748     
  -1.47432716092000       0.148805234924210      -7.274772229360285E-002
  0.175633803086390       0.128639101497926        1.20313751781529     
  -1.31260617786927       8.297070297330547E-002 -0.535711784746284     
  -1.03663278700454      -0.944415918839388      -7.047974633536117E-002
  -1.50018939027242      -0.601301045910463      -0.396026534081211     
   2.72708012157630       -1.65073967625131       0.451585091840112     
  0.357433432101653       -1.07488698203354      -3.321039442924609E-002
   1.86698354125920       0.540323339880828       -2.93326680069466     
 -0.861502912933696        1.24177765542980        1.99691948824205     
   1.42399663453460        1.81453739045920       -1.98023883471852     
 -0.401936312045158      -0.834606863673665        1.52885538079369     
 -0.920853801620940        2.80257867063699      -0.345276092645193     
 -0.644830393158980       0.400652315814957      -0.702034331290386     
  -1.07707709531275      -0.129296490230070       -2.18342831516125     
  0.350130505432298       0.286978104979281       0.700632530437945     
 -0.553242962702704      -6.458149348009884E-002   3.20005520420778     
   1.35545889305397       0.261896825325107       6.484314776652109E-002
  -1.58727653976441      -0.459472076798326       0.654393325218868     
   2.06441647268726       0.105995712531724        1.83342136789195     
  -1.26816738812185       9.651197475729792E-002  0.136206618149388     
 -0.468645566195976       0.709200714883242       0.127028328190964     
 -0.641839571495440      -0.249146450068746      -0.530358659269835     
  0.540953791601610       -1.76772031149076       0.129804894200692     
  0.953344971640768        1.48523302161236       -1.38746274748229     
 -0.537159388290577      -0.423719651378718       0.758717949234601     
   1.01707807019699       0.258746335770776      -0.885340638326465     
  0.150867407176548      -0.117633644746993       0.661146036315223     
  0.282748133079107       0.257951166266518       0.519637262925301     
  0.294832069142948       -1.60388936298971      -0.109076721972915     
  0.837435164836291       -1.23759465379198       0.635454525992465     
  0.989882062690078       0.677606532396501      -0.986767054186719     
  -1.93621776945517      -0.286365591786208       0.142216846357362     
 -1.825935718837306E-002   1.42761108508556      -0.214901323709628     
 -8.022346133684839E-002 -0.366527279457797       5.593462425728302E-002
  0.256637026243570       -1.27476913466564      -0.381826867890529     
  6.052128402239566E-002  -1.16442371616358      -1.638600925168011E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.146234730594837       -47.9678813292593       -1.16565711269485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.0503412902965        17.6718629376083        11.8923315861895     
**************************************************
     Configuration num.    593
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.213823661642405E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87858604628770       0.172961616740998      -0.178354991341111     
 -4.630257758207596E-014   7.82450411663633      -8.137779696303130E-002
 -9.511662222716384E-012  8.516385072795555E-012   7.86878954154043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.383684173146101        4.52164244616563        7.70157875367177     
   3.94394390642337        4.78071930144542        3.93258126449690     
  4.656134109430316E-002  0.624081225803336       8.138688853727376E-002
   4.08540305267019       0.677568973201735        3.86490263710571     
   4.06689193035275       0.785394086282513        7.71055104248187     
  0.134639000019006       0.330740911924170        4.03482678409850     
   4.07544602326602        4.41733962877420       5.814928534068381E-002
  0.126481671602693        4.35945893954742        3.85871207971462     
   6.18701342275156        2.68741132460951        5.70967765610342     
   2.38043328753349        2.63145583423520        1.85076570866236     
   2.24892909601814        2.45414419031124        5.79596345159661     
   6.19419618894988        2.72637425780529        1.75054059207852     
   6.06349461398741        6.54128715917031        5.88936811120107     
   2.26197747647014        6.77168482640620        1.79242657436306     
   2.17833281281899        6.51778624965455        5.94887092590147     
   6.09671818351372        6.61846943193826        1.74164422502660     
   5.97524340842645        2.78778955944753        7.68465121791503     
   2.10840349793274        2.85444635612155        3.73369762248480     
   2.35347814418053        2.44791912475820        7.76787711183333     
   6.28450354387223        2.46571379449579        3.88570348012944     
  0.312653533641211        2.64972948611761        6.01169723154826     
   4.18635047427993        2.53356942695099        2.00630890501402     
   4.42661482792434        2.29867274550423        5.76910242996186     
  0.253813990740431        2.86993389400260        1.68173779584892     
   1.83965022504084        6.70841554368200       1.199724776848186E-002
   5.48911845296371        6.68359312446950        3.82290743256019     
   6.50400757288575        6.45683101182773      -0.109504810690171     
   2.42769716600243        6.52777651055863        3.74801865176867     
   4.04441067431994        6.28518646048477        6.60196984530169     
  0.265221366468177        6.32813915593321        2.24756225924506     
  0.173620537128410        6.36100491691809        5.73387483957913     
   4.32659365163403        6.80745366395932        1.38991898793400     
   2.50301234533661        4.49401556526903        5.82296430722811     
   5.99926096604093        4.59967903968465        1.95178256578430     
   2.33092603486628       0.554763452638210        5.68702028526377     
   6.26122057351144       0.805240641413003        1.37561584053617     
   6.32521619605012       0.647643908439279        5.68234967666597     
   1.68594966546775       0.880290974203937        1.95660296301405     
   2.31438504782419        4.80253251543037        1.69961967592320     
   5.99007185378395        4.53157186002717        5.27968466393285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.472487919957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.146594263473192      -5.609780647060920E-002  0.656828053072480     
  0.712744665460280      -0.995598289987428      -0.747752381712639     
   1.13021703284574       0.385133024113947       -1.15290376998447     
  0.249159505169923       0.629970872398514      -0.155289122193788     
   1.09692521710595      -0.542194366555906       5.434260947411816E-002
  0.109951712776699       0.208164776501808      -0.199820322296539     
  0.464792467354878       0.196650599996629      -0.284930543090429     
  0.263468893784845       0.512100836550189      -0.255673937303885     
   1.62050828707864      -0.730833674451258       0.974205265586125     
  -4.28864648891998        1.35243753029895       0.532464977550144     
  0.320797007259229        2.22648562636541      -0.473975344589664     
 -0.270784537770278      -0.407959666082065        1.05810494110947     
 -0.998296692140325      -0.710885070026377       -1.38804642867551     
 -2.521363978011434E-003  -1.17482828557581        1.64791571622571     
  0.490003378369865      -0.880430354091996      -0.282489549416880     
   1.97038477592165       -1.04838722644048       0.663594853113929     
  0.429986973839818       0.464923158146065       0.294558961935174     
  0.231035220132067      -0.375784766505968        1.47816732682482     
  7.087659118551783E-002  0.250135066373906      -0.448509069905353     
  0.548053239317188      -0.360741105081941       -3.37075450968954     
 -0.253066192363214      -6.475327533813868E-002 -0.112219496288160     
   2.29566148710427      -0.392875337081777      -7.282319669998983E-003
  -3.94244046842742       9.761604584585847E-003 -0.354680920484330     
 -0.323534104584148       9.670127017669358E-002 -2.445954427217946E-002
 -0.654200285571980       0.135040610166026       -2.28090667428099     
   1.47016407030142      -0.117033982956386      -0.153754467155381     
  0.330205390494788      -0.331158702966292      -0.560283638372837     
 -0.218411044746568       0.832756269782233       0.985712884306081     
   1.28920162761167        1.91343472719920       -1.91437083538758     
 -0.609100161658569       0.545726705526256       0.221150904996834     
  0.317872933815180      -0.524857565775165      -0.757210365188602     
  -3.56627396959908       0.477292756681402       0.615379254414041     
  -1.17828946013563      -0.319804738303527       0.722754029430788     
 -0.359404111891966        1.92885924307507       0.445590776080783     
 -0.275652283831647       0.110711419123597       1.552266097167009E-003
 -0.703988339980322       -1.10519196427212        1.73272736052093     
  0.111094339781348      -0.148786601176558        1.08057211637805     
   1.01812042522074       -1.92500385672884       0.707350212852014     
  0.637491337467536       -1.75094083708170      -0.126730211961152     
  0.316095743455537        1.68831340370933        1.18062523854788     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.95009766458559        23.0920041440558       -2.14612209925047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.9595198182872        6.07082075022578        11.5285324356847     
**************************************************
     Configuration num.    594
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.213823661642405E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88311018913874       0.140941423398682      -0.191327898141623     
 -6.052711802457257E-014   7.81508153544101      -6.980892477178256E-002
 -9.521240469214836E-012  8.512901722084363E-012   7.87546622342515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.388463677057420        4.53444661345816        7.70500250856223     
   3.94749728821793        4.77081132630500        3.93386937992351     
  6.033114463576655E-002  0.626610981779942       0.103392217940398     
   4.11058293919035       0.678081114092031        3.87158620104301     
   4.05525819028230       0.776655438057910        7.71773701494554     
  0.129712925122422       0.326435585017724        4.07044021147937     
   4.07585169271165        4.39508399195333       6.270284852672882E-002
  0.111184191710179        4.33429266293824        3.84816074421755     
   6.18711476287543        2.66067567754411        5.70832570671571     
   2.38358636408470        2.61992393044082        1.85704510120701     
   2.24342728513683        2.44446539141165        5.80657232010880     
   6.20087399295035        2.70975746329535        1.76425331100465     
   6.05690324350345        6.51140967889670        5.91536036866054     
   2.26678997989838        6.75455376662015        1.80616844725221     
   2.18727160243357        6.51374461962440        5.94261095382874     
   6.10582850574171        6.60764092818481        1.75178012657052     
   6.00485303747823        2.80457008509892        7.67735620341972     
   2.11382887265999        2.80452342830847        3.80214696685364     
   2.33265555265504        2.37819644620469        7.71867329356322     
   6.31743904382360        2.36059425566817        3.87016815530453     
  0.328653960010802        2.60159804357699        6.01476205244164     
   4.17462879787369        2.55165481727474        2.03729624228369     
   4.47667964095534        2.27870361650773        5.72000862397553     
  0.232692787736232        2.89103001030986        1.65601864630453     
   1.82124988220325        6.64230074585286      -1.437653753226292E-002
   5.51554303460989        6.67879197006702        3.83591433285858     
   6.52150245226135        6.49622725874857      -0.136817618726531     
   2.38584067592391        6.50832768136709        3.73456563113392     
   4.02901580755839        6.22230971193849        6.62857053314737     
  0.281957835599091        6.41928334553181        2.32635959853926     
  0.162763485913642        6.34270570499401        5.72082251261251     
   4.33037284610023        6.75345478807081        1.38454152722356     
   2.50565431586233        4.44770236350950        5.85735177114526     
   5.99020312170356        4.55755602184941        1.95778828346508     
   2.32563143879629       0.542138344869969        5.73693791234989     
   6.32341367139607       0.833184987770191        1.32456351289791     
   6.32458371414485       0.628571068156931        5.70822144398344     
   1.68838859271898       0.829548967146335        1.93262489389606     
   2.30508604921918        4.75585181781737        1.66318010856401     
   6.02201988238289        4.48562625644239        5.23671101531053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.919281735903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.188947390386162E-002 -0.188035933745166       0.508801316952155     
  0.602851452910141      -0.895679482113439      -0.655518499008288     
   1.70059229761642       0.436327733542975       -1.77544622561277     
  0.102249411541316       0.516308805894990      -0.219288441876053     
   1.30257032610169      -0.736495588522963       7.538011481468578E-002
  0.161028776890849       0.376092858908698      -0.138850048954200     
  0.470017174675346      -2.491748436565800E-002 -8.671388338454525E-002
  0.454229002402969       0.638059066310815      -0.201585273392010     
   3.05831411972242      -0.702855667124647       0.759719120832045     
  -4.91087533105957       0.851777412545235       0.443798515816720     
  0.345261436580503        1.94631440901739       -1.09952370424600     
 -0.337604505014627      -0.675804456139766       0.544879367236921     
 -0.868393119203688      -0.583352493606171       -1.99540923162301     
 -0.284447754042358       -1.44120448473034       0.758112194005335     
  0.161617295314171       -1.53246143211849      -0.127328859814305     
   2.23488886574177      -0.939520959413194       0.254577989876191     
  0.197999199564367       0.592004715647410       0.328324991700014     
  0.202967795842573      -0.276735577237182       0.214907281336655     
  0.249299207316160       0.497211597239757        1.27732559566071     
  0.491306086213424      -8.038096020985698E-002  -3.09416919074927     
 -0.484898024288865       0.151602016137586      -0.111954029741870     
   2.79935269766370      -0.581925145990135      -8.143883947281012E-003
  -5.42281892695460      -0.169463362777505      -5.204437869947856E-002
  4.019403584525706E-002 -9.493162797092256E-002  0.249517908963459     
 -0.441640215111157       0.298327157823852       -1.23924095539712     
   1.22929120437602      -0.274259998323693      -0.266957319009818     
  0.295862307772067      -0.689898887359989       0.517483584222373     
  0.280069172288854       0.738530193499394        1.29778314192888     
   1.45793738514815        2.33121639107661       -2.21155238489788     
 -0.948633658239329      -0.108270992219510      -0.283009715107641     
  0.450109858558803      -0.584133047108267      -0.650614790697901     
  -3.37538357895941       0.616616554311339       0.584681150083874     
  -1.11200714114696      -0.112875426825989       0.570513617372309     
 -0.337310735224603        2.70021160119914       0.553250134218459     
 -3.242773238744411E-002  0.416729734641774      -0.265168855639793     
  -1.74605225490223       -1.63165216849238        2.40617814062475     
  0.129199848664504      -0.382366692714186        1.08535583407173     
   1.19821043565627      -0.811197567950655       0.736163491881739     
  0.440455886353495       -1.44552857363962       0.106447727451974     
  0.184864352598123        1.85235673645110        1.21314012952455     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3788052139702        26.3206916715279       0.336372018521879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.8559226040604        4.66053960866791        13.9720280467754     
**************************************************
     Configuration num.    595
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.213823661642405E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88702199135143       0.107563584940215      -0.202137124622402     
 -7.099811839215476E-014   7.80655963156667      -5.785084508020333E-002
 -9.526566177429241E-012  8.518977293030639E-012   7.88165538849954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.394317652162662        4.54631685881854        7.70900774778522     
   3.95104583748550        4.75821766251804        3.93438769820686     
  7.825710043488858E-002  0.631338369432325       0.119540900136768     
   4.13526034286347       0.680808308313480        3.87815027107323     
   4.04848295890226       0.764458843536609        7.72436585549810     
  0.124380975202832       0.324276534877359        4.10648551625033     
   4.07851887659247        4.37402838767748       6.900963082274388E-002
  9.824687390956179E-002   4.31077457516562        3.83652472472938     
   6.19591615950315        2.63139406776308        5.71018738227349     
   2.37482383527299        2.61003754494719        1.86375752763751     
   2.23690698024242        2.43952834686991        5.81463415012942     
   6.20504911336432        2.68925792192704        1.78019066677855     
   6.04695553599095        6.47931177473629        5.93797530796073     
   2.27053428703823        6.73307419464519        1.82244693995586     
   2.19650972951687        6.50684629179549        5.93609203658852     
   6.12155865243861        6.59483800874854        1.76263602484009     
   6.03434245152843        2.83039496151356        7.67040249103384     
   2.12229900322975        2.74461254813142        3.87327700915962     
   2.31376654798943        2.32000330638724        7.68829919872319     
   6.35934929269191        2.25238989018055        3.81315428484044     
  0.334132073398829        2.56105291863868        6.01804099082055     
   4.20654303374725        2.55599656889916        2.06864272531336     
   4.44516718452746        2.25333221431994        5.66883685121441     
  0.209623708841228        2.91285219398996        1.63411369509394     
   1.79402918623506        6.57993007467181      -5.926179507039837E-002
   5.55945434385282        6.67061094553139        3.85340330909922     
   6.54847655300076        6.52756159114850      -0.152672147841570     
   2.34847324059695        6.49745288299435        3.74080062678544     
   4.03534944540689        6.20003036153394        6.62316306891496     
  0.287813117753525        6.50549475721276        2.39327228099928     
  0.154362658029555        6.32050441941901        5.70132148199217     
   4.28741158079737        6.70563474192647        1.39336775290780     
   2.48947271137576        4.40034240026609        5.89513789854941     
   5.97208230616291        4.55283029984403        1.97332110583983     
   2.31952219466485       0.539337338779328        5.78302592457281     
   6.35894616598814       0.837924322724927        1.31119688055335     
   6.32247136608711       0.605636287094126        5.75469554563260     
   1.71260384450308       0.758771507147869        1.91699564823496     
   2.30784505606918        4.69317999878334        1.63015144096469     
   6.06208810411625        4.46242908960161        5.22050594861971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.296894562620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.113333288143093      -0.339844631626842       0.333689501254073     
  0.626273021693970      -0.823409913616373      -0.541676712813687     
   1.89320600378088       0.505985741975673       -2.03931124088767     
  3.696804089485647E-002  0.360917155810341      -0.369809597177056     
   1.46436969411105      -0.787999470517737       0.110141413244948     
  0.234927930455256       0.541866940196568       2.825691312745716E-002
  0.541402009730151      -3.828469006652102E-003 -7.834707545228742E-002
  0.573276347506193       0.755681454644896      -9.820515993816117E-002
   2.27896484078087       -1.01802687557194       0.178758749681510     
  -4.15741782938401       0.361611794244518       0.503448183695365     
  0.479645161900356        1.54169738245888       -1.30076959633217     
 -0.422819039243112      -0.481501675311758       5.065020780237994E-002
 -0.552418162356785      -0.449809484645925       -2.51623174727590     
 -0.629412792645678       -1.98915415026473      -6.262982375001670E-002
 -0.122186846323143       -1.82272407768897      -0.338447365177292     
   1.32428008371002      -0.649622364334043      -1.931322836837299E-002
 -6.074374828705324E-002  0.574385188779117       0.167218928342831     
  0.117962838711890      -0.112477142028119       -1.06678973354690     
  0.305941356973867       0.687216453922970        2.52671628347567     
  0.222361074410019       0.437070542228487       -1.89247718070449     
 -0.712003989178812       0.327288120427263      -0.117318914840057     
   1.70801617258888      -0.693638742972013      -8.515548133717767E-002
  -4.15853399824021       0.230002590513325       0.180055191577978     
  0.550461281865568      -0.317567291436200       0.520872391036320     
 -8.740647430327585E-002  0.500301242947087       0.100956906959113     
  0.914492965739421      -0.318302361569192      -0.354890230072459     
  0.149552001363678       -1.03160197601554        1.27185890742779     
  0.709968938398483       0.514854579920777        1.39170608506103     
   1.45902549431187        2.17777907718433       -2.15595550554343     
  -1.23302270611454      -0.900847231977210      -0.856514231191957     
  0.549127818579866      -0.608267041206931      -0.470930712615022     
  -2.01748359569194       0.581834050347785       0.664039762806604     
 -0.907987979629472       0.354133804370638       0.421569696707047     
 -0.144206009279747        2.38626322100901       0.522609262956505     
 -5.080313234450389E-004  0.355334818894519      -0.474813224776446     
  -2.21760049852257       -1.69109318628096        2.55691855125550     
 -1.292472681491870E-002 -0.285516442733956       0.997197708386705     
   1.26331905828704       0.554535510339471       0.681883905398797     
  0.213827236103385      -0.934664201642239       0.403359780430127     
 -6.659018418851291E-002   1.51148064891308        1.23237581310465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.09761979366449        23.0420378538519       -1.18773386498000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.8086651879029        3.87934055449952        15.1038998444971     
**************************************************
     Configuration num.    596
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.213823661642405E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91223972019572      -2.041921437448904E-002 -0.221502725786654     
 -1.320423122810716E-013   7.78211603797330      -1.192971790178491E-002
 -9.538982020001286E-012  8.543502026088463E-012   7.89524387725278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.405959213649430        4.59709158289024        7.72393911190766     
   3.98401477419225        4.69763195216441        3.95254892609062     
  0.177684276800671       0.666652815875506       0.148836651419597     
   4.24012934915170       0.675181610816835        3.88371421058512     
   4.06989230689885       0.702750742620758        7.75049115123163     
  0.107613335829059       0.324581693646086        4.24844704781359     
   4.11308551394587        4.29359175735485       9.533117613942685E-002
  6.457921493937220E-002   4.23608961907502        3.78166434310234     
   6.25673413992508        2.50387257631969        5.72545386157894     
   2.27103227542380        2.57296346138847        1.89400791273678     
   2.22318812826742        2.45299903347814        5.82386172943044     
   6.22790969593019        2.59895169638128        1.84626220430505     
   6.03201156598932        6.34974449735372        5.96139168488112     
   2.25668217199224        6.58371154606682        1.88682758102976     
   2.22544445657837        6.43798543163409        5.89580134597628     
   6.20142351605079        6.54519397383562        1.82483152912896     
   6.09553859940908        2.95540789069802        7.64570016653409     
   2.13891018226120        2.53165747988596        3.91121309117390     
   2.28674398412408        2.20809813842788      -3.446956853177172E-002
   6.51689086408669        1.95436033438481        3.55213222290453     
  0.246381398154791        2.47493776999702        5.99069227137315     
   4.36622326131155        2.50158501265680        2.21171280658318     
   4.04527310620917        2.27000732269601        5.54582442683519     
  0.230208151053860        2.94999327177458        1.62583321011185     
   1.73173597944834        6.43111772052271        7.76963955946430     
   5.82227680066965        6.60191218889251        3.86877627594181     
   6.66444421669990        6.48325839537876      -4.372002687226139E-002
   2.32668263851132        6.51809665284678        3.92715591784081     
   4.23019809665405        6.36606968103101        6.37510031075909     
  0.140896294071086        6.61664763595661        2.51668755434938     
  0.169977394344412        6.18546964895401        5.60429021351645     
   4.03326861160970        6.57579597479813        1.48639466824236     
   2.36279532182904        4.35099029378271        6.07708237267054     
   5.93733083096724        4.70615547616409        2.08847197553273     
   2.28357420576264       0.528798668416211        5.89181977372428     
   6.25612564718540       0.678218144556591        1.53983710119792     
   6.28639284764096       0.540536646920885        6.06105767993708     
   1.96098498447184       0.646432517543735        1.92895609162004     
   2.32571536702225        4.43759466314222        1.59174112540869     
   6.18194488741283        4.46067358963824        5.33483021697397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.908934126186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18552817227013       -1.15784586430927      -0.135495036911038     
  0.789090853267719      -0.716677073300209      -0.317329210459385     
  0.288384299310433       0.496539200715158      -0.403555677277155     
 -0.196225846092100      -0.480358004035844      -0.668052236638147     
   1.18526935315655      -0.537939866957236       8.041975246481929E-002
  0.968363790811867       0.211884482981840       0.261814430788146     
  0.589999306833011       0.903176427124957      -0.668864776735564     
  0.642424248307653        1.16598541937823       0.733051575458709     
 -0.799127577167161       0.463885688242731      -0.485811498858871     
  -1.03742820466262       -1.09935067089138        1.37590701088323     
  -1.77662775162801       0.113561622283180       0.787861033974381     
  3.827672078281010E-002 -0.122989702718864       -3.12580649868163     
   3.07961237912805       0.263565363488913       -2.11360134419922     
  -3.27763412655680       -1.54157700592434       0.422469744784612     
 -0.366673442485084       -1.45259579457289       0.421940362195781     
  -1.25230203781029       0.365857771695084       0.761346181647579     
 -0.471539703514286      -0.259638853351641       0.266172323293880     
 -0.649112032166353       0.765890691456212       -1.10371373449216     
  0.290074877103371       0.950743293966411      -0.694526368747780     
 -0.473508058042028        1.46747469260726        3.34690527254228     
  0.188206170255028       0.317535427971344       8.782888170488938E-003
  -2.24357731599829       0.218812744329585      -0.406034841270187     
   3.49195514659716        1.01664857454779       0.959873203849504     
  0.568412714151600      -0.583047375791978       0.576844157217507     
  0.956624350177265        1.34425300568686        1.52147047875045     
 -0.635088201184190       0.508231146360126       0.304805826638471     
 -0.353369643542201       -1.52947016472064      -0.524009398557565     
  0.916978997463672      -0.357025183170534       -1.00493823787207     
  -1.91929009485386      -0.142701969147432      -1.097938634004229E-002
  0.657668495434144       -1.64768693219607       -1.35545391748996     
  0.878812518091690      -0.140279322554041       0.618280786414034     
   2.80899725911535       0.165470505877097      -0.388371653710893     
  0.105110946772237        1.17896925067437      -0.492199789069251     
  0.169922779713448       -2.13452939248004      -0.313475044603619     
 -0.567574787329327       3.330208872175889E-003 -0.157511864677895     
 -0.504462210069304       0.527311908540498      -0.363400417882204     
 -0.574972800422163      -0.113936731489720       9.623681372744715E-002
  0.692251360647788       0.435685302099629       0.401229010268390     
 -9.262150221413887E-002   1.73554732239227        1.17501900008169     
 -0.931917596572202      -0.600425086984393       0.612758827560465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4086177787786        18.0791063232611       -3.76567456938239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.762107709738524       -1.80532975550438        7.77340246814624     
**************************************************
     Configuration num.    597
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.213823661642405E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92364431031628      -4.423200469236544E-002 -0.223479326813367     
 -1.432120983730222E-013   7.77904705243861       1.253175332751463E-003
 -9.548077789807680E-012  8.545238292080017E-012   7.89801725986662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.402987692500000        4.60721830779715        7.72666424343385     
   3.99935224978345        4.68481104195561        3.96103137509437     
  0.209508146576347       0.678898301304057       0.151241254590531     
   4.27061428321399       0.672005781426476        3.87923685793252     
   4.08982256832599       0.689802706783421        7.75892290184065     
  0.106212793603819       0.326423429715270        4.28931840255172     
   4.12687820911835        4.28359157189749       9.512412285531738E-002
  5.900422123917873E-002   4.22527135813676        3.77224850904812     
   6.27230603902527        2.47702527477619        5.73231464719494     
   2.24027302933473        2.56535687958800        1.90698038960361     
   2.21868439157384        2.45935368404761        5.82987337703221     
   6.23805138005888        2.58635315149903        1.85246670980651     
   6.04439769631276        6.32395328969861        5.95689814566612     
   2.24088954687150        6.53583347462162        1.90740532786250     
   2.22985124379408        6.41586084776798        5.88443767682070     
   6.22508827695040        6.54453870430840        1.84908000301552     
   6.09076082443024        2.98885540678316        7.64634336950688     
   2.12104247750960        2.50642092423668        3.85880902487108     
   2.29064424288623        2.21530616620337       2.520393709514779E-002
   6.54704752081845        1.92082076387485        3.56567378855162     
  0.223646751762302        2.47234688247019        5.98244894473727     
   4.34066716348420        2.48583339920934        2.24157960196138     
   4.02379203768694        2.31123903912058        5.55321429604427     
  0.263470086572052        2.93623935832374        1.65286656231349     
   1.74664792414101        6.43698394324956        7.81166322797026     
   5.87437056930851        6.59965537560633        3.87689858413224     
   6.68204964259366        6.42225772148242      -4.923720318072296E-003
   2.36297160738882        6.51904928277001        3.96435835233380     
   4.25395342828409        6.44227982098330        6.28794622315422     
  8.669387766118120E-002   6.58109878530323        2.50493685655803     
  0.196467008752119        6.14199553774773        5.59110993243460     
   4.03967617517307        6.56207461304398        1.50417528712451     
   2.33245658377098        4.38824422523253        6.12441634559247     
   5.94571839941377        4.71303474018454        2.12652413985613     
   2.26306562405749       0.523492422719137        5.91149422329694     
   6.20070754345068       0.637251734676398        1.61233052236186     
   6.26429733713395       0.545060109994256        6.14034561015089     
   2.05003603885355       0.656550365179405        1.95097629438457     
   2.33067349100571        4.43311181276208        1.61957722168419     
   6.19579766949216        4.45881655188552        5.38948852701146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.995183003040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18384720931857       -1.19473935970272      -5.117102810027087E-002
  0.821353217063562      -0.759038226549097      -0.368403237665236     
  9.065247203347268E-002  0.277081928056455      -0.188779328417675     
 -0.323752220691101      -0.446066274464179      -0.520692733408099     
  0.901708692204062      -0.485123188588716       0.148436742308617     
   1.09652881730035      -2.712343071350556E-002 -8.064249697278805E-002
  0.403541379598219        1.01607452650394      -0.528598268915843     
  0.598781034390961        1.12218805890435       0.934180987070167     
  -1.10512215667638        1.02715145379862      -0.368121036863221     
 -0.400833948005690      -0.611637999248747        1.36245179336402     
  -2.14547569990425       0.268721568111042       0.541906840731584     
 -0.560806347347271      -0.374085186974816       -2.86529455425068     
   3.49341029044552       0.302497424505542       -1.59116542232054     
  -2.56221398809767      -0.727025952905967       0.252426868559961     
 -0.345795818346284       -1.15304803993651        1.22375897387644     
  -2.42928305312812      -0.151701341463604       0.535952570984020     
 -0.227113973355826      -0.511185288530400       0.464278100620638     
 -0.661239425019565       0.830273456659463       0.503667042993513     
  0.397100924889600       0.799738867826746       -1.97329288217972     
 -0.634434774465875        1.68045297006023        3.24863921036934     
  0.693409792673016       0.233152508587898       0.114368328038909     
  -1.53893489347729       0.433534103698304      -0.588079095981001     
   3.69185685059604       0.842185809259950       0.719365272853365     
  1.921568402604460E-002 -0.555157914266740       0.292729621436484     
  0.841609711551899        1.27479259582731       0.977174103019870     
 -0.755508742502148       0.567335348387941       0.580855865783278     
 -0.395888293518774       -1.18016221563938       -1.12910218736692     
  0.648718316023122      -0.406084058902101       -1.49069240788919     
  -2.51569488503179      -0.345161594005789       0.259442739218121     
   2.34975634070217       -1.03693524596254      -0.608020542541682     
  0.821605764998956       3.830229029035107E-002  0.782917070724681     
   2.25982824750302       6.174121988370808E-002 -0.323092239632102     
  0.337594039286290       0.509395592380907      -0.768255438197076     
  0.124049041002790       -2.40987537829400      -0.431184071942071     
 -0.610400422817233       0.245882429862324      -5.225717740510081E-002
 -0.125531575315440        1.01029222094766      -0.812412442220671     
 -0.266061685103812      -0.312892851160473      -8.368194461297966E-003
  0.247149713739330      -0.722762388398887       0.366228025922875     
 -0.109020535476580        1.75817016114760        1.20412142061461     
 -0.942128715068682      -0.888080898365165       0.229863961027770     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0599930540166        12.0787454584826       -7.58579559571900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.59309268606595       -3.00231257250529        10.0225377716093     
**************************************************
     Configuration num.    598
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.259967418408696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19767225549168      -0.328198972281865      -5.753643580618456E-002
  1.797343391501980E-013   7.71088096228682       8.725670204403455E-002
 -9.369295882409930E-012  8.342708512933782E-012   7.75006765385873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.576359325087109E-002   4.58600456816887       0.348595841681967     
   4.64497285783013        4.20938659413214        3.86847933577443     
  0.432597842073606       0.524224313579491       0.107550343616897     
   4.31091002442477       0.283520672340819        3.92142134577380     
   4.27105021376992       0.445184230215720       9.365230234149365E-003
  0.284266538264953       0.908516069885415        3.78631603209039     
   4.27512276276458        4.56042346179581       7.874520812279720E-002
  0.210326286783778        4.67768258822671        4.23679688887303     
   6.39782844677831        2.32903096097617        5.88638362172366     
   2.23623877307116        2.57787579655530        2.09303412531009     
   2.36668138902729        2.49802366597170        6.04674502137926     
   6.35546866214378        2.17057333317883        2.03105067556191     
   6.43418885477174        6.31623601232876        6.00067390611891     
   2.15534515962741        6.35111629224961        2.13065168814879     
   2.43504310314055        6.37402290930808        6.04698782292756     
   6.49239439567257        6.20415812964818        2.00299874640556     
   6.09313912098182        2.70999998383714       0.270512095281108     
   2.33069436779081        2.49518204501934        4.16379233616614     
   2.43234321545790        2.60876422889355       0.213335801124454     
   6.65091709734928        2.02551176590723        4.07932665490561     
  0.242587394980908        2.92446495685802        5.87146500878172     
   4.51492934250047        2.38427820576858        2.45076530743859     
   4.34535670561832        2.13150261052192        5.90214508679460     
  0.359348113579203        2.31799969230613        1.87375548037556     
   2.32423485201532        6.21769112140030       0.209627156643798     
   6.35119907510956        6.40687808533459        4.14726579344199     
   6.53084755127733        5.89322207622770       0.139569879200267     
   2.22838523510038        6.77788229333136        4.03323000792564     
   4.45249808121626        6.36779593253468        6.10530280094396     
  0.313457998368181        6.73133910747615        1.99672284504435     
  0.182791432408784        6.65785477810209        5.95888836244823     
   4.14579536461465        5.74888720317185        2.11188648632599     
   2.64363138381173        4.38359717387442        5.94881723405617     
   6.77595352042210        4.16012886657755        2.33674391994638     
   2.11422873879862       0.518424140973901        6.25748195369906     
   5.93586387103795       0.338925430721455        1.84564898568599     
   6.57867069951988       0.472989501859699        6.55853620241697     
   2.78911225293831       0.490249034251294        1.82033886566894     
   2.02421041723968        4.51233163381061        2.41320216899345     
   6.29563948321828        4.20411810912446        5.77594485357283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.037106076357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.429067802790405       -1.06331622179398      -0.552847083830426     
 -0.606958102672984       0.282575643418999       0.974350529921965     
 -0.310257843420713       0.820834131742247      -0.401521363965559     
  0.200839705686710       0.831784498984725      -0.350195463213955     
  0.491690491240686       0.668945707555653       1.450651586901256E-002
  0.683971074903945       -1.32821050601489        1.52017946365759     
  0.527933853655592       -1.23341542371301      -7.515372440889906E-002
  0.275115249276230       0.166952772723126       5.411337607834859E-002
  9.990951947615512E-002 -0.602194498506588        2.67365339534232     
   2.70529761732018      -0.461704274907182        1.09154356582196     
 -0.248413998357221       4.819917505003477E-002 -0.617529537938720     
   1.10572091753586        1.49236562372974        1.20921755567357     
  0.438142295865539       -1.12961096931991        1.34473507789509     
   3.60041341967632       0.332226268050398       0.183871874762975     
  -1.22207639734796      -0.535228533701959       -1.39641134668714     
  -1.45105499714508      -0.565157885229120        2.15264451967096     
  0.289556462821953      -0.241962077075475       -1.64960667302984     
 -0.437753100906163      -0.695462154340251       -1.77023531032909     
 -1.873227553526147E-002  0.209304981314358      -1.193502568617591E-002
 -0.641491132889296      -0.282976080226719       -1.94870055283903     
  0.635023240076607      -0.378338090251977        1.06110471237004     
  -1.53369223500011       0.295931920683538      -0.254771080021873     
  0.234962581207214      -0.381701264933703      -0.220897898498779     
  -1.68264401385074      -0.174924904996057      -0.383579209846944     
 -0.496183609813496      -0.612771571206438       6.172659932872241E-002
  0.138246103189531       0.426662890122123       -2.54949330323774     
 -0.421203462008361       0.248765894259100       0.187087615257412     
 -0.300183440029533      -0.760545698949332       0.918495484967963     
  -1.01102093816346       0.379197756292008      -0.132433085261823     
  -1.89288198709580       0.293449512493110       0.521823965944969     
  0.894122462901392      -0.829710645725305      -0.225473620836523     
   1.36423294980164        1.22298571025177       0.255284216042397     
 -0.207379816047699       0.976856129693569      -0.537293978127585     
  3.646327890555242E-002  0.639018589521858       0.238692756360220     
  0.944890786349232        1.53528483359601      -0.779785011389513     
  0.622705841736036      -0.673364239849774      -0.220672454019337     
 -0.585735557908551       4.046740045235652E-003 -0.929146031055478     
  -1.57218527143450       0.894083053446659       0.689655259457632     
  -1.07668178241021       -1.58232070956144       0.151431761459399     
 -3.243857013828675E-003   1.76348110672633      -0.300063350233294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1617850435177        9.09087913243978        15.3388837911784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4342500534274       -9.47313786753335        2.69166827779464     
**************************************************
     Configuration num.    599
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.259967418408696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19070851274026      -0.325390241728854      -4.936374959639527E-002
  1.867530722116833E-013   7.70762495003540       8.187900800253589E-002
 -9.362086848172453E-012  8.332212567563207E-012   7.74255671953698     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.042432648856923E-002   4.59313639085853       0.367502231312949     
   4.64136943810534        4.22283758361868        3.86945540463656     
  0.406763084195630       0.510980008732936       9.922032302230029E-002
   4.29449926263471       0.258404150481959        3.92049853467171     
   4.26594106537312       0.460281997653378       1.662639348854242E-002
  0.297008778869514       0.919021908826628        3.74737700649022     
   4.25435832160098        4.55477001960638       8.073219008309093E-002
  0.208037288576866        4.70141604251832        4.25424430952564     
   6.40609170980025        2.32567648942997        5.87530990299680     
   2.24604122019033        2.58721179583053        2.09189501778612     
   2.37704216542641        2.49415721876432        6.03940721810884     
   6.36257234818404        2.18655666012622        2.01266259470759     
   6.43344377429750        6.31384229308975        6.00652005681638     
   2.15090121336306        6.36195422594696        2.14407087951295     
   2.41981660868556        6.36476945506572        6.03774330832195     
   6.48875118106551        6.22107520201885        2.03214567945042     
   6.13465068794317        2.69146921195560       0.293437603431108     
   2.32645984604988        2.51324932584975        4.10423578182674     
   2.42448171671956        2.67459122581130       0.167911942202680     
   6.66288404470120        2.01018829326045        4.12894978894086     
  0.229757358435039        2.89807402182984        5.91301369922255     
   4.51465637891429        2.40685571072371        2.44886794550927     
   4.37059493581926        2.19434022104907        5.94859530789461     
  0.441339331101744        2.31794581136817        1.80608708353454     
   2.28715776662439        6.25090448378897       0.234910416657336     
   6.38823847484391        6.40486087068411        4.15592044511597     
   6.48997784986228        5.90413754670235       0.142061783643452     
   2.20856085722393        6.80723420697251        4.02902326080067     
   4.44864973881943        6.39111340829144        6.06517812246182     
  0.292916759866964        6.73102086240775        2.04244470785208     
  0.206377636902197        6.66861735036925        5.94630199967121     
   4.08160652571676        5.74230705722674        2.11035736727391     
   2.62567330912697        4.41403067302366        5.94863114980125     
   6.80508125061731        4.14296520564578        2.37008790723416     
   2.06279679269520       0.485724036616509        6.23664605188542     
   5.93026965866913       0.297218965140309        1.88161124369580     
   6.50680631729637       0.460675024530079        6.56620966417287     
   2.78930989188833       0.514210574069842        1.80578915755206     
   2.03959110568701        4.48533731799967        2.51861137446151     
   6.26382123497204        4.23609521029486        5.73429770288005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.609715689767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.526293119601586      -0.995080954906085      -0.585733376272093     
 -0.702215647701138       0.278594527510128       0.957224716942809     
 -0.343046893422721       0.772659579043221      -0.362583410161272     
  0.341604301403800        1.02906065331964      -0.390272419112626     
  0.432010753013357       0.512148135036420      -6.849239687237897E-002
  0.759685019436203       -1.35676907655881        1.58379019273148     
  0.584770526419975       -1.06822405430003      -0.181802009139509     
  0.341145500751740       4.006447968145559E-002  0.182273413240659     
 -0.127574945027557       9.051087063958865E-003   3.65088928620952     
   3.61698433620336      -0.313344109644752       0.647665445156100     
 -0.417978854083797       0.185550361491492       -1.51821617868750     
   1.02633724083062       0.407822230745383        2.43398072641031     
  0.292208769524684       -1.18610119836561       0.995880579565824     
   3.08596050210342      -0.459948896232736       0.218973426653834     
  -1.31984713691392      -0.426570623024092      -0.991547969108535     
  -1.12437702844963       -1.47157370623082        1.73834053327250     
  0.118398736558363       0.127624157309209       -2.44779850296958     
 -0.328374262045946      -0.929312377310214      -0.710458492037756     
  0.128072907632498       4.013578626964014E-002   1.01242326730990     
 -0.703385814383895      -0.412718393796588       -3.27597574680696     
  0.758246368777354      -0.127802204590206       0.886282039921182     
  -1.22140291264066       9.040239894735048E-002 -0.377260914771118     
 -0.190371437871801      -0.472204407720757      -0.297077244137547     
  -2.94759992678070      -0.289424281977333      -0.250185907447429     
 -0.352743348109825      -0.841295281811296      -0.577680435741336     
 -6.171488792485282E-003  0.501885664597138       -2.71778772483173     
 -0.257350232019815       9.707700134958147E-002  0.784863909970842     
 -0.175501968747783      -0.852845967992419        1.13023029738322     
  -1.03306528891986       0.284879747312637      -3.232330151563708E-002
  -1.60517409907241       0.336800196118842       0.302110607847351     
  0.402470339134848      -0.949676508129253      -0.106000494634070     
   1.66636754196914        1.33334883941496       0.305126381792927     
 -0.208109624257984       0.280061844594394      -0.681479998575904     
 -0.105400798822361       0.710972602041750       1.723815226098711E-003
   1.31949503046156        2.58152091042303      -0.770306743446962     
  0.385694403065736       0.948804357488629      -0.262123979934290     
 -0.134090994365699       0.254846501579803      -0.810910406689213     
  -1.59308163342455       0.795919329223286       0.808387473430021     
  -1.14877630430849      -0.483258244467826      -0.197814072393275     
  0.251804730589570        1.02354719542418      -2.911225246399253E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2224934530968        11.5846083752467        27.7246429548948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3164897059738       -6.02544211333787        2.16030601785973     
**************************************************
     Configuration num.    600
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.259967418408696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18261191863754      -0.322199533308530      -4.130024214273535E-002
  2.006803670312349E-013   7.70308979968539       7.745432867513088E-002
 -9.354930667844733E-012  8.321654415422193E-012   7.73618422096677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.597208226605799E-002   4.59768457972651       0.386419381781035     
   4.63827366227449        4.23757435292118        3.87339312023133     
  0.380268429274186       0.499281471680591       8.885324052592664E-002
   4.28020562413633       0.235270628716150        3.91977461222517     
   4.26200740368663       0.476709236858507       2.371998222965328E-002
  0.311182910723028       0.924246423628152        3.71235303499700     
   4.23427385795204        4.54452266180440       8.351776006256384E-002
  0.205467426900006        4.72286941731655        4.27566400780122     
   6.41173253906121        2.32046556770157        5.87416426737184     
   2.26321451319170        2.59682600538139        2.09185830727803     
   2.38778691026101        2.48978850654924        6.02877171130742     
   6.37101908927346        2.20261382809731        1.99931810150861     
   6.43023929359829        6.31105817000509        6.01593029384617     
   2.15215542280225        6.37055797432670        2.15863402494005     
   2.40139495011343        6.35343195994002        6.02801579525294     
   6.48388147294018        6.23160966620828        2.06793051659663     
   6.18058868599787        2.67749580737598       0.280765639714427     
   2.31595357414275        2.51155010877291        4.02810796254967     
   2.41627687849696        2.73849701447982       0.133038514402431     
   6.66457541920834        1.99361645854476        4.13445288838825     
  0.228302272436337        2.86925722233351        5.97016893302560     
   4.50112842003808        2.43175039880969        2.44415562444765     
   4.39781359461261        2.24820326234028        5.98601690962094     
  0.480947971456997        2.31340144841967        1.73405705751821     
   2.25035429779520        6.27235549409236       0.249415573274630     
   6.42136364887504        6.40402878461831        4.12654445053019     
   6.44373823943635        5.91332853319860       0.155786027215344     
   2.18655980376633        6.82536763945101        4.04512345718128     
   4.43234881048581        6.41909095680229        6.02424914799219     
  0.247780219262279        6.73148573065131        2.09494665437876     
  0.235264215085029        6.66567316558651        5.93934267844871     
   4.03662773161581        5.75292758278217        2.11676341548761     
   2.60774809018179        4.44800184977654        5.93985369678771     
   6.82729942164318        4.13772622808198        2.40293187576968     
   2.02881601235230       0.486534610253545        6.20271976677802     
   5.93209116916202       0.268130076471728        1.91921557883837     
   6.43683438306075       0.455221422237970        6.56339702379038     
   2.76780738152654       0.552483236452683        1.80628766541286     
   2.03949086575714        4.45052889254920        2.61650832683242     
   6.22874833002540        4.28622478115831        5.69348522101705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.552888287672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595284781475570      -0.957794010935840      -0.592455531464818     
 -0.783990403912095       0.226064673205300       0.867676488142139     
 -0.288895124930918       0.742807476770004      -0.305556506986431     
  0.473568734991997        1.22169959290555      -0.436787245228997     
  0.284861838300318       0.387129070191570      -8.822312396572250E-003
  0.732468217377960       -1.28065159632663        1.58429834808605     
  0.664584073263126      -0.880536396306935      -0.215635123452261     
  0.341755390746103      -0.108425112615789       0.235795292772402     
 -0.239076018040703       0.574566903608037        3.81480067275821     
   3.48144957820125      -0.389365957517148       7.337124841512190E-002
 -0.650345040086216       0.393118665471935       -2.14628171436460     
  0.744805167564641      -0.145964036841619        2.99229925189619     
  0.164494410409049       -1.16395622030136       2.174614489256590E-002
   2.10109488482095      -0.925291611852633       0.449756536642710     
  -1.42140647035880       0.204998424163708      -0.607781119522130     
  -1.04774491171245       -2.24679076736395        1.34453166195316     
 -2.428460181374994E-002  0.304051140034176       -2.59113970516612     
 -0.162487977977292       -1.18321014278647       0.743747530519825     
  0.288087461754342      -9.742692302806837E-002   1.51482136334687     
 -0.701907253972042      -0.325169944306642       -3.32104697626150     
  0.698208094137504       6.851670521369184E-002  0.611101218747454     
 -0.841756907220019      -3.031441418858070E-002 -0.563501931074478     
 -0.549889422865181      -0.451967098726032      -0.390818165649776     
  -3.15337476378911      -0.220075865141758      -2.992262297965885E-002
 -0.245434158283886      -0.943745748490426      -0.844918723240609     
 -0.114149252814939       0.507112221774645       -1.81632608479914     
 -0.100252428820182       2.775571758636645E-002  0.993690534403564     
 -4.006288040290885E-002 -0.932897455912011       0.920097289721990     
 -0.865666129688319       0.171643840776287       5.820625926995684E-002
 -0.546587196013503       0.248937144106602       3.864582298773922E-002
 -0.153177019272788       -1.05314707006561       2.070370920082493E-002
   1.76733300793715        1.30194321850587       0.268922392388380     
 -0.180046501777515      -0.448056751393614      -0.816343488268996     
 -0.288223678025979       0.612183635634718      -0.280640959652876     
   1.56402194210176        2.82607495172383      -0.623561079273438     
  5.950528301171086E-002   2.25484661080841      -0.469176458900180     
  0.345466645607414       0.425263667383276      -0.735284442899056     
  -1.44148147087369       0.481973600358347       0.709654455889996     
  -1.04122635139901       0.702045973988421      -0.714853095269539     
  0.582602014389124       9.644977406089596E-002  0.255293265211434     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1410231244768        14.9511885437313        32.1691784453574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.6424791959740       -2.82083789007225        1.90780562548750     
**************************************************
     Configuration num.    601
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.259967418408696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17482338225199      -0.318384423915971      -3.469600521934534E-002
  2.066122758213313E-013   7.69790483679889       7.615100626992871E-002
 -9.353884750058179E-012  8.311128386731931E-012   7.73241643889726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.429234083000696E-002   4.59981869854025       0.407963060172183     
   4.63498056162900        4.25173020725998        3.88126334988447     
  0.351408736694463       0.487788300379187       7.673114004900351E-002
   4.26823957151403       0.215894745825980        3.91725269845562     
   4.26092284047842       0.494009236522728       3.052064006621721E-002
  0.325113099025911       0.925195315997239        3.68593963009274     
   4.21688872880247        4.53149562802558       8.622488957221820E-002
  0.203423129569413        4.74318847981250        4.30159189301663     
   6.41573630528941        2.31626901485614        5.88481586248986     
   2.28956364351766        2.60527573162104        2.09578464333363     
   2.39717712640864        2.48665882616321        6.01567689004005     
   6.38120513963881        2.22061176125242        1.99309729918422     
   6.42684737495379        6.30750033433293        6.03015038663584     
   2.15897738859182        6.37628381942855        2.17863951679748     
   2.37968047692378        6.34296924717104        6.01764682644517     
   6.47793079092517        6.23422168469273        2.10925204269256     
   6.23066703987021        2.66943565435414       0.231925158704317     
   2.30631506481231        2.48842055389981        3.96554102846874     
   2.41077232319607        2.80334819661653       0.117864334970778     
   6.65830368397663        1.97221526182487        4.09301167198258     
  0.229280409320129        2.84250357808983        6.04495049620996     
   4.48561199793548        2.45404580396687        2.43221988816019     
   4.42535586134386        2.29577094420902        6.02029099658330     
  0.475366167477207        2.30825735716673        1.66054952526510     
   2.21387558757348        6.27848798490556       0.253795358089141     
   6.44891985692899        6.40826229919556        4.07103596100203     
   6.39421570590510        5.91937782317682       0.187572019301758     
   2.16326732929948        6.82549263932452        4.07534251577381     
   4.40354510204927        6.44774685313413        5.99016552354392     
  0.193461997708358        6.73343258927969        2.15428738051993     
  0.256795019596058        6.64633294000609        5.94236402397403     
   4.01599125820648        5.78261816120746        2.13217812394028     
   2.58602641512736        4.46996848986164        5.92560344215678     
   6.84642094272461        4.14086348159980        2.42902256167576     
   2.01819263807404       0.522009689857353        6.16081313190499     
   5.93923008698200       0.267177470473409        1.95278272087258     
   6.37566671809682       0.459307047372468        6.54751756702031     
   2.73003831570708       0.596261014929626        1.81787814947882     
   2.02819937960860        4.42276377612525        2.70210937619456     
   6.20369017201990        4.34027306203060        5.66201703851680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.914344363446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.643062716447421      -0.945519824802310      -0.625576221081654     
 -0.828680114646131       0.112299310279380       0.767083583015901     
 -0.169221081475856       0.755127280690620      -0.291976064629609     
  0.619681560704547        1.39866109445906      -0.455777522114103     
  0.111168739410499       0.291337505441478       0.128392533600102     
  0.624182217633937       -1.12588633483846        1.55996001803417     
  0.761492544104378      -0.691413936843342      -0.228805833388105     
  0.254680267449400      -0.280061445345895       0.241667727941692     
 -8.821330752396686E-002  0.679736912373319        2.78979271799102     
   2.28520363232977      -0.756837728591854      -0.920333397370494     
 -0.749931647495197       0.639610285613447       -2.17037007604743     
  0.574730070434765      -0.106794862834610        2.48460159957322     
 -6.046229989329555E-002 -0.960503152415045      -0.830765148070671     
   1.24956324568633      -0.923948404299591       0.401642974212511     
  -1.45993422308280       0.993038366124396      -0.197723766412823     
  -1.41925688303491       -2.43181448262170       0.709027535447123     
 -0.183620325347226       0.217971734966448       -1.66816764075310     
 -3.376414895780015E-002  -1.37255142847184        2.05644736594196     
  0.426757185986542      -0.205847975042352        1.57188472815410     
 -0.752716622096696       5.024774026829074E-002  -2.01900149773852     
  0.556892489292324       0.144144124306198       0.225000729742035     
 -0.659959571431819       4.190754102668494E-002 -0.698577069178653     
 -0.944555174866519      -0.311305586037113      -0.491859033540134     
  -2.25017538464436       7.452839843534648E-002  0.518837737080274     
 -0.224454535774667      -0.867754699333216      -0.612177037798606     
 -0.243870380852788       0.426094948944305      -0.173365483956660     
  2.835227392353866E-002  1.378853498865912E-002  0.704688993920064     
  3.420587273108153E-002 -0.974372865562095       0.401215332866632     
 -0.564985282477876       4.610203766051320E-002  0.162715384303503     
  0.818103181716182       0.114599929907406      -0.273677564333451     
 -0.491604121406359       -1.05139712332675       0.141318160242880     
   1.70471910297846        1.12069097546529       0.206005214515279     
 -0.109800972799382      -0.847017530841043      -0.904161490920445     
 -0.465040078866489       0.481862640775838      -0.499436975848453     
   1.53586836799877        2.22255449028744      -0.313492245176440     
 -0.186604738892637        2.65605129204111      -0.768195147421516     
  0.781168080345803       0.369994196787192      -0.686260639888955     
  -1.16901673243140       6.485705714143720E-002  0.467585764092956     
 -0.795674650668117        1.52273634456509       -1.17085227282898     
  0.840993331197655      -0.584338879585614       0.460063677194138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.3473869301489        18.5206251564657        26.4576657045875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4148695307136      -0.351131393207221        1.55620436862665     
**************************************************
     Configuration num.    602
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.259967418408696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16719356355011      -0.313048652582005      -3.086748036701726E-002
  2.151031110573599E-013   7.69382866346208       7.510968903342144E-002
 -9.356664219542627E-012  8.305807655950149E-012   7.73235813278245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.481924215718129E-002   4.59959533070831       0.426919243907187     
   4.62954772977924        4.26683005344507        3.89087397228732     
  0.321956045430562       0.478223658177407       6.253109396315110E-002
   4.25877542963443       0.201223373344057        3.91343294380616     
   4.25878966934472       0.512368768312642       3.672475671076719E-002
  0.338925372825763       0.922662328142043        3.66527217947252     
   4.20137577772081        4.51709485266221       8.801668801591041E-002
  0.202171746949161        4.76229900991924        4.32905435669138     
   6.41928155633534        2.31640631993053        5.90443108627500     
   2.32181731907685        2.61320434468875        2.09805258625698     
   2.40563290855348        2.48647632646134        5.99933438262289     
   6.39260787486533        2.24119426885513        1.99007598593169     
   6.42464094248768        6.30484476844042        6.04523651797882     
   2.17023970896704        6.38158166094016        2.20114161316076     
   2.35466454549771        6.33537807752280        6.00602081535400     
   6.46726151279996        6.23123142369283        2.15143394232214     
   6.27996100051374        2.67020248745866       0.159204645449542     
   2.29492755286926        2.45086689887409        3.93352600146919     
   2.40994028877807        2.86531741198436       0.119959569699336     
   6.64758043670904        1.95380169422651        4.02138360855553     
  0.232746348624148        2.81647431682737        6.12497639254950     
   4.46750461744046        2.47737931267995        2.40719989378021     
   4.44365433673224        2.33996113057297        6.04308071917175     
  0.434379332518325        2.30489806454667        1.59412087159621     
   2.17532659272583        6.27406200629797       0.253831565837839     
   6.46997615645595        6.41734229185477        4.01539970012221     
   6.34079200895455        5.91742195229649       0.226288658031750     
   2.13589750518690        6.81731977893469        4.11210772803698     
   4.36697858221591        6.47623481614216        5.95819150618576     
  0.147634346358333        6.74043181372553        2.21170745988132     
  0.267237543818628        6.61945350910771        5.95100343860766     
   4.02529462540557        5.82887495974500        2.14974145255463     
   2.55685923825886        4.48077215103184        5.90302985140961     
   6.85979850104570        4.14681063972889        2.44597033528278     
   2.02851475520813       0.590200294968237        6.11636150786580     
   5.94522530356865       0.303789120856337        1.97302417648785     
   6.32206783313819       0.473991588276134        6.51841677964405     
   2.67545137179891       0.641941756205228        1.83128981121484     
   2.00808454829926        4.41689527489222        2.76652780193620     
   6.19149337372807        4.38977144365199        5.63638827090413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.151111956391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.713241620498347      -0.949327428467739      -0.629687722686404     
 -0.891252393793068      -8.556131139852592E-002  0.620599567042603     
  1.045818268652478E-002  0.785724930785401      -0.232705760219484     
  0.693825575350471        1.58497567379703      -0.497600308174354     
 -3.770632854293734E-002  0.196178434861680       0.288926315249646     
  0.508296253002587      -0.876957382638376        1.48997803075499     
  0.821044989656824      -0.450588367049510      -0.217181069727758     
  0.164305694754958      -0.508879049511755       0.153709460099381     
  0.111727834381685       0.715306323492125        1.38137269052836     
   1.04473845446169      -0.673129610320955       -1.52106642828660     
 -0.759150930234544        1.26950540827331       -1.80440120514988     
  0.562565819945663       0.149359889920043        1.44247656200661     
 -0.369547627657383      -0.624338927388081       -1.17703776426396     
  0.362559415802954      -0.910095254684346       0.256931694447321     
  -1.39078070839075        1.66024050718705       0.406336996582155     
  -2.07564544060878       -1.84878352663930      -0.576595404109428     
 -0.364506216724678       0.117238943587563      -0.300999962503491     
  6.011530567782845E-002  -1.34362108787190        2.74937364806215     
  0.449401126740898      -0.400028632406523        1.27613897186273     
 -0.842446749569148       0.431705425253061      -0.414351210207243     
  0.407169342720938       0.169312017244112      -0.221799519546988     
 -0.571385896073031       0.205738227621282      -0.694813440259311     
  -1.25364305793542      -0.183900235539509      -0.552503793548679     
  -1.26464130641433       0.343209447416875        1.11689439714059     
 -6.521292756416260E-002 -0.695981490738454      -0.374863325258584     
 -0.438095008115183       0.385019653370142        1.78959922641233     
  0.170483188942920       0.113650525567842       0.171459726979937     
  0.176507869215620      -0.940553545328115      -0.209099095303617     
 -0.183591042247649      -9.291582912617867E-002  0.292856911692330     
   2.00485355249869       2.147987109112027E-002 -0.644676689162750     
 -0.675841970655677      -0.866598906686258       0.257048056364308     
   1.62291998279599       0.861391341993758       0.152605154859010     
 -1.295617265934538E-002  -1.03569988131912      -0.904810193297467     
 -0.585471708592663       0.497312203066507      -0.592327263509683     
   1.21701744363512       0.924886940365089       7.830359290125097E-002
 -0.177089732816843        1.79131153206648      -0.991179455983204     
   1.10871168480563      -3.751357544828182E-002 -0.530884079936813     
 -0.842382884126420      -0.452929288151933       0.155601425226212     
 -0.372834502126138        1.78689353408628       -1.58481458581874     
  0.966113615950090       -1.03886742643433       0.592249119158405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8621716439974        20.6001562881077        17.5825729993287     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.2380231524183        2.14419279274490        1.31307698899841     
**************************************************
     Configuration num.    603
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.290575597042748E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12300596553265      -0.249842466485138      -1.331885089851219E-002
  2.294837359596554E-013   7.69018223100019       7.277696206045392E-002
 -9.387634005944765E-012  8.312630860025788E-012   7.75314883773678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.100550414459553        4.58524941624814       0.486879167110537     
   4.55932547643040        4.34685222907781        3.97333784795124     
  0.203853050270805       0.467453233673820        7.74744856957547     
   4.21895549549674       0.239090850116743        3.90220204506014     
   4.24268467635707       0.629614676628287       6.972238915830241E-002
  0.399301392202114       0.901749629117007        3.61917027437546     
   4.15103599758500        4.48348246812907       0.102179284350967     
  0.194764751665742        4.82880766961122        4.46156905598988     
   6.42872588763862        2.38052135246151        5.99842279719307     
   2.46953463918518        2.66137865737467        2.09133267929199     
   2.40937022982604        2.57441914520834        5.92930049020998     
   6.43416021706922        2.39841430606166        1.99693506984885     
   6.37619283548360        6.33508961823031        6.09723944042471     
   2.21405398717541        6.41145093694825        2.31635749794796     
   2.21131267947673        6.35542121916036        5.97851618346980     
   6.34429059716490        6.21129308406588        2.31057388199840     
   6.37478184338526        2.80924435542473       3.960440367215390E-002
   2.24507806068661        2.22082481816205        4.12094008239066     
   2.40566661543949        3.05529049569130       0.236098493652436     
   6.47736723471407        2.05784540736965        3.86504256442858     
  0.307663710147953        2.70320536863344        6.33665296226556     
   4.34449777859247        2.68955622241265        2.19429922536007     
   4.34506536944833        2.52484353702887        6.03410408276744     
  0.104845142139587        2.34776468946402        1.52591986978074     
   2.05944781207083        6.18262314421667       0.261106538297933     
   6.44947228781931        6.58641441909224        4.26055199921293     
   6.13885689829116        5.95313275674854       0.351865278238828     
   2.04560216481363        6.73606987450337        4.15333187328275     
   4.22397638258757        6.57078240081471        5.91486974568266     
  0.266798978936052        6.75675109869963        2.33905120910679     
  0.199982757156785        6.40653862596063        6.11146574230012     
   4.30339687235080        6.15742540205026        2.27311030186645     
   2.42760418312559        4.44401522774890        5.69589731210828     
   6.78469150265257        4.30832669749459        2.45579041362719     
   2.23184118080361       0.693081096714353        5.99459151839052     
   5.96685142073503       0.558618686217213        1.85359324249614     
   6.25861148191111       0.526235797024885        6.33257640747449     
   2.32491529421041       0.712135099612096        1.88878656889997     
   1.94645652544795        4.56418979568353        2.74487421566267     
   6.24767188620774        4.39435547796966        5.68164334248894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.960023962907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02094973989334      -4.790265432114368E-002 -0.774892244013268     
 -0.634552352730561      -0.386312019543845       0.565270189510776     
  0.777640000390131       0.752181731162174       0.586750797336557     
  0.696222456574447        1.99110268958563       0.166882931792590     
 -0.211862596223432      -0.362889319698133       0.107563418119594     
 -0.988868864377817       7.927180615934698E-002   1.29827004926661     
   1.29173873706589       0.951526237308829      -0.301433685925808     
  6.364543690395023E-003  -1.55960452382383       -1.47118684891701     
 -4.355452647947708E-002  0.903507378825202       -1.94770245704583     
  -2.56485862459423       5.954717264833892E-002   1.33939100902420     
  -1.44936728255321       0.294037405585631        1.78829185047579     
  -1.39965008503081       0.553029314086279      -0.101388342669279     
  -1.96892682036789      -0.765953303096564       0.957942040599933     
  0.202096186912509      -0.573764757886522       -2.60917153569605     
  0.980965723984112       0.887762928919239        2.09847158917832     
  0.136694443231382        1.63886534084530      -0.851431583916529     
  -1.62026498445194       0.125414768377780        1.88559763257659     
  0.721963777035944       0.621983804007801       -2.53781064611581     
 -0.540925601778861      -0.932230225530313      -0.549124351405033     
  9.458554832850080E-002  0.351807113634287        1.89848549108715     
  0.103314832786149       0.135692308309046       -1.04834003498294     
   1.09296212640876       0.384719657431762      -0.219477210767009     
  0.404867908732766      -0.167333597820845      -0.153846931014841     
   1.60014534775723      -4.613587654518945E-002   1.59092122793535     
  0.847959448153770       8.219117153492439E-002  0.185020389934176     
 -7.937838936437400E-002  4.353021701006379E-002  -1.89868882149395     
  0.852914433890981       0.292233593072517      -0.595337618527273     
  0.368376037802810       0.173111051564130      -0.215332120582882     
  0.438569902629514      -0.703536682588488       0.622772740324554     
 -0.988214346358775      -0.626586611189291       -1.27246085886479     
  8.519822588903681E-005  0.154594849856357       0.999922641286428     
 -0.688536594159895      -0.424865091006838       0.100158126975364     
  4.346826255664011E-002   1.13231353803746       9.437218429079143E-002
 -0.406026879271919      -0.149547727846652       0.208054859363465     
 -0.249948792827572       -1.35683108139135        1.55125210320780     
 -3.415806049591986E-002  -1.63827518228391      -0.442940137741219     
  0.519522890058619      -0.241146999196577       0.200542013646143     
  0.643250614721570       0.169635806191571      -0.466132105455381     
  0.854733481121988       -1.44582500865352       -1.05767746632359     
  0.168616178758090      -0.351807633353655       0.262555328376718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.80185712020381        34.3890903314233        30.6673487360210     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   34.5342134325149        6.92283343637487        7.21273939082451     
**************************************************
     Configuration num.    604
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.290575597042748E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11230677060416      -0.228957579539551      -9.214560969151858E-003
  2.324450150596466E-013   7.69363946958650       7.294823234908356E-002
 -9.402494378638831E-012  8.323062504576106E-012   7.76478939164680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.115777744251836        4.58199107078461       0.496785072585957     
   4.53610784864467        4.36488576565455        4.00294456931069     
  0.184684413188676       0.471558059907021        7.74693830784122     
   4.21095951424343       0.269656830286244        3.90790999919741     
   4.23580378347377       0.659665150836725       7.947144992621198E-002
  0.410694681368413       0.898175852906316        3.61969140180326     
   4.14731273066207        4.48615945799745       0.104845149003393     
  0.191102402556316        4.83717090279525        4.48494041649793     
   6.42774232528965        2.40906084877903        6.01279370291528     
   2.49092645145079        2.67931688563771        2.09636400771708     
   2.39780128584515        2.61120862798787        5.92691847216751     
   6.43598928655746        2.44282534720642        2.00206931963104     
   6.35818991113081        6.34749657413016        6.11206352370209     
   2.22443210320476        6.42138793620622        2.33580407049303     
   2.18185613573145        6.37045600396304        5.98646043629933     
   6.31089615403128        6.21993281996152        2.33656397962405     
   6.34638420205400        2.86806014681620       0.107610744136936     
   2.25691418546328        2.19191007664293        4.12635424424219     
   2.39678457219613        3.06057396751865       0.254579860098119     
   6.42544458544728        2.11001761154573        3.91725303660775     
  0.332995675516863        2.67924816042059        6.32892613236605     
   4.32367635652605        2.76768994594186        2.13758975242027     
   4.30950183005729        2.56693797455048        6.01723814399779     
  6.857326103035755E-002   2.35738329540902        1.56995798512954     
   2.06457749669533        6.16194177169781       0.269045624661931     
   6.42858955206326        6.65274039697541        4.33320405984381     
   6.12129443251932        5.98026623214462       0.355158611440717     
   2.04489182115187        6.72842316407434        4.14304267343211     
   4.21135982162259        6.56950514996154        5.94058439427415     
  0.305178625053537        6.75328722084214        2.32530729236266     
  0.183814133501081        6.36158468755691        6.18581246333629     
   4.36740097088656        6.21715087293347        2.31658413412328     
   2.40489372512029        4.45983711431846        5.64471302124364     
   6.74753692611051        4.35758397687207        2.46406812523956     
   2.28709057223333       0.618860601161135        6.02104889722862     
   5.96818171061603       0.569612008565086        1.80149074952659     
   6.27077764150358       0.528038415771772        6.29819335830014     
   2.25513538299541       0.704807963075537        1.89019998894887     
   1.96249654045002        4.57300055129243        2.68254028895301     
   6.26369207296386        4.35248153065679        5.71930348262951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.770990721972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.976522373516575       0.165213340402795      -0.749534294879036     
 -0.483251402266671      -0.382510304526990       0.653094892711674     
  0.802011733680641       0.729581297648460       0.799121314168674     
  0.701754716379596        1.96006425307455       0.582617675631423     
 -0.222923343776915      -0.452725371236819      -0.155067640596823     
  -1.32060740595372       8.860114555875355E-002   1.26021742402658     
   1.33168832765535        1.13666119723825      -0.380590511750192     
  3.385581642356166E-003  -1.56288917356269       -1.79533136347505     
 -0.132774921441244       0.540632081410693       -1.00823354044416     
  -3.31175791918886      -0.250968221231518        1.32880798153025     
  -1.67010696983471       -1.11842169855608        2.01983977128435     
  -2.40485871515690      -7.738440398345919E-002  0.817927708972420     
  -2.03403124866507       -1.36556775168343        2.13681054225150     
  0.510117051219481      -0.414148386961975       -3.40185229771738     
   1.40267193040591       0.675926189753704        2.17801469319867     
   1.00869956718196        2.21813445435642       -1.01450187693544     
  -1.51363582419960      -6.208411946079179E-002  0.217588303372245     
  0.809168856928894       0.660978235257335       -2.37755343061653     
 -0.648836322541703      -0.878778880275841       -1.02191870823490     
  0.182943425255391       0.161927337246434        1.25399791654663     
 -0.217634735538119       0.127663488259487      -0.941320408427482     
   1.90786839022548       0.180617123657937       3.883920042357830E-002
  0.958475559559185      -0.226700312753241      -7.703027866145826E-002
   2.41330077008799      -0.217558399537372        1.20525909210424     
  0.907014643924173       0.123291098536162       6.462559233478053E-002
  0.189029123325109      -0.150957524797204       -3.65890741410437     
  0.823045147417159       0.214034871729676      -0.313890631888822     
  0.257191480345755       0.162721999655666       0.494504281493203     
  0.511204912860629      -0.726213701445685       0.418987886714033     
  -1.53386711817910      -0.654021534586200       -1.09246228299339     
  0.149297379922520       0.116001399538155       0.818542731184631     
  -1.71922601061694      -0.640841441453786       4.641756724388282E-002
  1.317766296357910E-002   1.02716574068266       0.133507469996808     
 -0.260303141527295      -0.631357440984716       0.456768345473003     
 -0.423164533670886       0.438506227776736        1.41848244697885     
  0.212646629363588      -0.827190224746671       6.208919231319834E-002
  0.272287887426962       0.407661811823335       0.598568895251327     
   1.00837705136610       0.662377552643609      -0.462737027791264     
  0.579229481374142       -1.75100415407357      -0.578347446545511     
 -2.978835161390567E-002  0.595889517290086       2.007369974937656E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3596914710011        39.9474745020594        35.6299501485239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.4884794319437        3.34123903680235        6.93575425705064     
**************************************************
     Configuration num.    605
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.290575597042748E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10207554227851      -0.207136748115653      -6.455310180206289E-003
  2.315404846697373E-013   7.69836190636402       7.117295527919343E-002
 -9.419397336243289E-012  8.335573041085493E-012   7.77838677045011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134409761861107        4.58168107637391       0.504171756953646     
   4.51339269440253        4.38337592837774        4.03532695189207     
  0.170493832000899       0.479370969727487        7.74761266625852     
   4.20576485918831       0.305128894596236        3.91718823280120     
   4.22552521488173       0.687710597176817       9.030994027440083E-002
  0.418836498095039       0.896002690284068        3.62254569954039     
   4.14474632940220        4.49447537256043       0.104749118353675     
  0.187964089771770        4.84211648932063        4.50446247995820     
   6.42693098448095        2.43858805602980        6.02553617647106     
   2.50428439378860        2.69664788431906        2.10377380367737     
   2.38125767942686        2.64678027852529        5.93023455609099     
   6.43262255980456        2.48840695413665        2.00815088268398     
   6.33517133676478        6.35788374393333        6.12993816310513     
   2.23616176783845        6.43155048879734        2.34579261683940     
   2.15637730246472        6.38704718546870        5.99937752321315     
   6.28047583786490        6.23607686252778        2.35764841117122     
   6.30186624661219        2.92802666722373       0.176758019648341     
   2.27863550567363        2.17329348129868        4.09486817506013     
   2.37983619990357        3.05425782095414       0.251526436866481     
   6.37211792618928        2.16712571852035        3.98312225864380     
  0.355544353478286        2.65848032121409        6.30482791928340     
   4.32959845951344        2.84822090371016        2.07825372170066     
   4.28463358125041        2.60544051027268        6.00170132367006     
  7.520689621796535E-002   2.36435858997784        1.62957568272174     
   2.08612018431284        6.14064746596051       0.276291439145373     
   6.41065271643612        6.71799486871802        4.35497302290464     
   6.12038737989667        6.01194792776533       0.357906639184597     
   2.04687813220989        6.72249599733538        4.14020865688038     
   4.20459394259305        6.55546302630142        5.97375266244885     
  0.323728526996372        6.74593945446942        2.29623638226947     
  0.167566192033999        6.31931648103581        6.26515878853114     
   4.40359827548842        6.26638597036924        2.35956484136225     
   2.38408853053307        4.49205006340290        5.59200023756680     
   6.70962757429534        4.40256628619965        2.47698463313484     
   2.34023971520327       0.549978779125563        6.06779726571979     
   5.97234739823519       0.570372622921542        1.74948326218585     
   6.27991129089009       0.535227454403485        6.27170783698041     
   2.20307459795024       0.704115419035591        1.88543291316797     
   1.98614249744445        4.55743890275975        2.60945358180927     
   6.27956194872646        4.32276099106573        5.75887487537985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.661941711929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.896800698967073       0.211703707333686      -0.634435856467243     
 -0.396583241717760      -0.459645441876219       0.641347794923611     
  0.796330230402469       0.748865271430477        1.07083870449851     
  0.686833202960863        1.90580128346037       0.929616307860100     
 -0.218823786494607      -0.447476134013594      -0.343842891373945     
  -1.53831982284139       2.752119769587649E-002   1.17034350734340     
   1.20615395281760        1.15081430648500      -0.443435212313539     
 -1.069578828355860E-002  -1.47440748517980       -2.00365727352731     
 -0.225303628926655      -0.172774273981961      -0.385569180191581     
  -3.43016995594640      -0.553326649278027        1.03054189594311     
  -1.63522952862893       -1.75128623003966        1.54476154105099     
  -2.79568302039187      -0.547637305056053        1.74239089164568     
  -2.01496365605738       -1.36792909713180        2.19768565952285     
  0.588317166563564      -0.363817062078980       -3.65744621164341     
   1.66172251656199       9.046024942211052E-002   2.25902140541750     
   1.87447813532390        2.56578440137870       -1.38730125033104     
  -1.07747047490133      -0.253714997259935       -1.12944140070149     
  0.915376722136168       0.741540804711469       -1.39954837810203     
 -0.544647881931285      -0.805997503309719       -1.21063829306003     
  0.289831800711212       5.626952872354224E-003  0.420725851298352     
 -0.587025356992108       0.144775108353168      -0.773954544710237     
   1.90757531201414       1.676028307973970E-002  0.267185417839732     
   1.25026685646546      -0.264300215104221       7.661087945409291E-002
   2.47207986029747      -0.258780168867730       0.840299388400892     
  0.867567737527029       0.172706351328537      -0.130033838628768     
  0.377629333316195      -0.429443943565773       -3.75874028596611     
  0.654674122122226       5.651772860501222E-002 -0.185010701565310     
  0.116213942296790       0.131618451918192       0.885109964495331     
  0.583289827152477      -0.696962188048074       0.168485033039614     
  -1.69854371927484      -0.631394763738707      -0.867549646936892     
  0.273410397525777       0.141533033903637       0.494286765020590     
  -2.64025516193070      -0.740531886727897       2.896999707800335E-003
 -1.282779705132314E-002  0.540078376041288       0.178319957081128     
 -2.121571865082699E-002  -1.01560180825210       0.637428388295935     
 -0.627430016620424        2.04667878358031        1.19752292316681     
  0.466095449718244      -7.256748773188194E-002  0.535712576384169     
  0.157892246881614       0.649846708032903       0.835131344430279     
   1.27753083002914       0.729401837682119      -0.470310737280545     
  0.322860485338950       -1.37423573221804      -0.204890053160376     
 -0.168775583674691        1.60181006952065      -0.138195109609708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3237752158335        42.0224009233212        28.2162699459917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.6747171884310        1.74842723363374        5.24471331431070     
**************************************************
     Configuration num.    606
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.290575597042748E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91321235372336       4.335993919253450E-002 -3.142839058498293E-002
  7.228711148664780E-013   7.85748424625148       3.343944813707148E-003
 -1.157251959202188E-011  8.579523663647545E-012   7.98356497693960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.614708665190608        5.34216935940520        2.54096473306657     
   4.87693591079720        5.21752721436577        6.57598930693050     
  0.629651753129071        1.52057247565201        2.44749114386593     
   4.75526205410172        1.24141015408545        6.21924320633526     
   4.38987404909540        1.15253016337436        2.34459753111586     
  0.886232363095592        1.25102868589659        6.12473885367002     
   4.45998737535669        5.17444822582896        2.44500264439876     
  0.747104510931803        5.35098088968242        6.39987991586563     
   6.72304730516912        3.05674088476092       0.396892170942484     
   2.61039777612664        3.31588709677106        4.57089199585069     
   2.62609005865684        3.27841659475584       0.423606611506094     
   6.59285437729231        3.33612281040064        4.35459774946853     
   6.82469033148535        7.13580586035443       0.392913450254445     
   2.68418612111789        7.19259976697439        4.25361987357499     
   2.61311785971232        7.26820568962213       0.443345493413249     
   6.61689890946532        7.22840599143736        4.36937511275957     
   6.88355157922261        3.37657467159246        2.25645078369266     
   3.06864919225296        3.37253465753576        6.29066962816663     
   2.43101401290763        3.28953846002359        2.37708918873077     
   6.37712945346814        2.94911706993542        6.44941113985485     
  0.784628003230936        3.02945295309043       0.213108070665214     
   4.63458734330575        3.35901245752186        4.12665485111671     
   4.71721377091741        3.43484983832015       0.689352100267526     
  0.725110927514196        3.44152464223043        4.23504053032462     
   2.82869648429304        7.06613857965486        2.32599541372487     
   6.66747109361315        7.32807132186782        6.32901012957658     
   6.56947982625134        7.21088890097019        2.34258966674687     
   2.43110352721389        7.22575667684035        6.20878458332871     
   4.85041979432119        6.85823975624920       0.433427464984539     
  0.661405742893788        7.25047090790049        4.25373988877887     
  0.754604957240091        7.78137280470437       4.121463236698135E-002
   4.69069886048312        7.35487613019758        4.22231681894598     
   2.33470084126693        5.23314271764151       0.350946461096842     
   6.36160522481219        5.25979096506924        4.53602905322476     
   3.18762469692946        1.27097235790023       0.273092093911945     
   6.86552987536650        1.36759301842138        4.19501064988609     
   5.98071758231463        1.34252722648840       0.266230837410592     
   2.72981625522872        1.29712596610076        4.30806941055982     
   2.68163329314780        5.18586844961994        4.33332995604032     
   7.19337373614031        5.35211911067491       0.566225400024561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.453854647723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.547742542542254      -0.644425292907600       9.971093575273741E-002
 -0.602387313022731      -0.235793066315613       7.354966629442062E-003
  0.311090129351678      -0.531472641124674       5.746495642829701E-002
 -0.647222556642672      -0.264791660240060       3.592319999610471E-003
   1.51463151533223        1.07596983928666      -9.814869674765475E-002
 -0.803780999616094       0.450771530792851      -0.223360670034840     
  0.689598730012115      -0.137449104996466      -0.206036803049373     
  0.181741240855539       5.839331218588667E-002 -0.129753809438538     
  -1.37895961514670        1.41659796491147      -0.516623639379969     
   1.22401246690474      -0.528824129039795       -4.66720607439465     
   2.48204445844493      -0.396329547034605      -0.932068196569597     
  0.114225915622324       -1.13514884540404      -5.394031972782336E-002
  -2.18918933439741        3.46267729398296      -0.456864813151829     
 -0.332576500983086      -0.511652144431005        1.60715890844085     
   1.10602399485950      -0.620846094753413       -1.99134913893925     
  0.119314609569878       0.121997614944820       -1.04579796707196     
 -6.652282444824545E-002  0.150938986338402        1.67678752724639     
 -9.045253585620562E-003 -0.240970670861348        3.86338169401725     
  0.158348957815056      -0.231547716101233      -0.396460940731858     
  0.825242325165115        1.54878363443520       -1.73510202334638     
  -1.61808407712413      -0.979795031993602      -0.618370397263823     
 -8.891553175613662E-002 -0.869828725819170       0.145067123029530     
 -0.386788390173117       0.977234669205328      -0.215213849883734     
  -1.15341506014181      -0.139351731465452        1.43801198884846     
 -0.667299944186010       0.426870703912758      -0.285877473702021     
  0.108182991380811      -0.551062068339755       0.394523873172058     
  0.705154445918270       0.126510888958557       0.248649960220376     
  0.783726376861014      -0.264194985586122       0.983551265797797     
  -1.00253486887898      -0.452909517043278      -0.301453392577142     
  0.934344155878882      -0.408748187232637      -0.191180682606312     
 -0.398975766961305       -1.00021792704680        1.98930532161005     
 -0.914783062007941      -9.386129902860330E-002  0.749298484589000     
  0.162058704302746       0.465832247788753       0.119500251091868     
  0.672749130822471       0.500062935145123       0.102980441144571     
  -1.49170055389433       0.649802825294837       6.697255109230123E-002
 -0.430055729790404       0.143869127662767       0.300202991437126     
   1.80480874634354       -1.57808672384067        1.39721494229566     
 -0.394190367403616       0.721864190657751       0.127782259521418     
 -0.109063607640291        1.40705716056582       8.861823923306922E-002
  0.243516650068555       -1.88849324417900       -1.40672082068642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.6191324743388       -28.3018712361480       -20.9630960450181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.833862053642868        1.62452744039852        14.4324306685627     
**************************************************
     Configuration num.    607
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.290575597042748E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73973062298866       0.387273225199444       0.101049339065361     
  1.608418014651098E-012   7.95394115253253       1.924708718522932E-002
 -1.194288558573946E-011  8.111857116550245E-012   7.97203893716782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.205528779593440        5.21879642427180        2.88505046204908     
   4.30049360106776        5.27787044288745        6.78894030396213     
  4.955250837477262E-002   1.39655640842103        2.77002487107528     
   4.48318318214155        1.50645716930081        6.79439275332310     
   3.94367806586848        2.10236249256934        2.84505425448239     
  0.387196647213165        1.27581862829765        6.48469082067391     
   4.04999940442121        5.43188825801313        2.83215788818943     
  0.371456277802788        5.41572783340074        6.63295362071881     
   5.99899434803587        3.67223343855174       0.737373611153352     
   2.15239764284549        3.36183022309731        4.81186785874408     
   2.11557062829443        3.56226983206757       0.585947204127138     
   6.08966400187011        3.61974604726137        4.74691526617976     
   6.07571315443217        7.71434915199513        1.06179569912113     
   2.22303718158630        7.41332007197552        4.71552066437328     
   2.21992156271585        7.50768764531122       0.827944020678738     
   6.09864979414944        7.65677654623697        4.83160810809225     
   5.85018930157621        3.37600739662458        2.62697782895133     
   1.93394188416942        3.43547741124094        6.64462387972054     
   2.39749267129384        3.71291425378501        2.72310251871055     
   6.36849025396858        3.60085774837682        6.78178903725009     
  0.192853437219234        3.76047730137218       0.785686559042117     
   4.11972687718193        3.36636793682284        4.84727196226496     
   4.17152984473939        3.20267129998617       0.623684320830708     
  0.316442439558653        3.45838370787763        4.37327027549157     
   1.66605434130519        7.22063035636473        2.76646275065495     
   5.75229278371118        7.48361754291578        6.89945041894975     
   6.46962177322535        7.77376773347643        2.86473717827447     
   2.38748549487702        7.74315032254979        6.74355468332865     
   4.04903976570822        7.99191876639399        1.17337284652246     
  0.230485305202742        7.33405648052302        4.84026978537393     
  0.292980099820272        7.03087354676718       0.780347697030489     
   4.24245812328735        7.68606130291689        4.59145961074412     
   2.53320361332751        5.60981662762573       0.822171046198522     
   5.93440568408668        5.53993825644117        4.60422832528814     
   1.94503490341217        1.59834147485013       0.620578096878942     
   6.27477826354420        1.65357694045220        4.84500409568001     
   6.26841190620530        1.67969138929770       0.518552049843768     
   2.06834993114847        1.41193119972622        4.47030687974858     
   2.13276895518185        5.38157934207156        5.11506345097576     
   5.69196931033815        5.62388206850133        1.20720338137555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.373029246464     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.129824238095182        1.12241416025593       -1.42229563834267     
 -0.510379003292910        1.18904372641941      -0.128612277574433     
   1.35860795369651       6.183713468887563E-002 -0.791578364002194     
  -1.36287468544163      -9.673018863901037E-002 -4.083739485780379E-002
  0.544703880013312       -3.57196991785323       -1.00251923622724     
 -4.995469717879587E-002  0.396477700673058        1.16161042097166     
 -0.256960474790619        1.05550776709378       0.502987369111256     
  -1.02849441991760       0.209128511268909       0.984579396378749     
   2.12807210120135       0.284921287960589       0.507833745422483     
  0.624578767599414        1.09996862284592       -1.61283197930534     
  0.682045225674440      -0.486015713294430        1.59509113423501     
  7.052878814325318E-003 -0.318021911532445       0.383046839349702     
 -0.908446993100511       -1.05077302946367       -2.23066952014670     
  0.469719649553876       7.557887676411240E-002 -0.138631564100723     
 -0.543978192343529       0.705866557322621       1.569147608771704E-002
  -1.13983732524149       -1.00532775212464      -0.555220054883874     
  0.633481943836673       0.480161670341081        1.99987327015324     
  1.058324022712324E-002 -0.344787037640176        1.43427264282224     
  -1.26617101240839       0.324941156672869      -0.175166554219782     
 -0.282540542262897       0.837988133822265       -1.42468346432486     
 -2.132171573050740E-003  0.111416033029719       0.290818415064281     
  0.384393654159260       0.501103913751754        1.00845174635867     
  -1.72807981930772       0.791214677577941      -0.763905242070967     
  -1.48712062905817      -0.905412911701130       0.614401414059071     
   1.55230550684388       0.457566848402809       0.350187549462346     
  0.740902617881774      -0.869122640146615      -0.240154362141515     
 -0.742876314389391      -0.240666602489714        1.26267724928565     
  6.951830404523335E-002 -0.511541305030931       0.242294984066608     
  0.847252831342712      -0.351429205810811       8.701921825779692E-002
   1.89532116488384      -0.639327668275481        1.02842269074314     
 -0.377838478173883       0.184461747744095       -1.58926543332627     
  -2.13002648218708      -0.468931663280569      -0.205561190287546     
  0.307792666053488       -1.20448813179029       -1.13020563559675     
 -7.420127438167669E-002   1.23116081858074       0.338961575056645     
 -0.622658360988237      -0.303511832636918       0.733387294136879     
 -0.156542628941964       9.914727008031410E-002  0.396949393463635     
  0.978268273187931      -0.481400121620156       0.464459739860974     
 -0.167682498529762       0.356648609455624      -0.154390786573330     
   1.08371898928450       0.706190673505669      -0.750018860381324     
  0.387198861517788       0.569965017708748       -1.04411565717270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -4.703459222710674E-002  -20.2997501248669       -20.1250406979774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -37.2707990488196       0.376543633787659       -9.59935713136643     
**************************************************
     Configuration num.    608
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.315613689989680E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88220788922066      -0.192469447417882      -0.271961993105049     
  2.651780213365104E-012   7.87136965371930      -7.786884497940301E-002
 -1.230528957273473E-011  9.128779239149167E-012   7.69536233846323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52410314881024        4.46312293229386        2.56781770030426     
   2.62819498890130        4.44906988672935        6.69781953539427     
   6.64897524769867       0.350081197232738        2.67579484752692     
   2.74709751085197       0.607083124943185        6.94187368751591     
   2.71741116691431       0.261335067311892        3.07479451656797     
   6.56878967296079       0.439023876950387        6.62028515168151     
   2.74873779557898        4.29787537200199        3.07084455945611     
   6.47175659413826        4.48227925541873        6.59351862102251     
   4.47791792649022        2.39068226984721       0.909529492346520     
  0.499158968801074        2.45230348042023        5.02774806687234     
  0.784627229841690        2.60843334970807        1.17479937065449     
   4.51314157937937        2.53148894320589        4.85990316188093     
   4.53787916246017        6.43899224691201       0.819468732360085     
  0.507796667262302        6.39154404106767        4.66888718159730     
  0.669300931428338        6.41588534330949       0.767894002671159     
   4.52475370165263        6.45225834604691        4.75579194085919     
   4.77421081955937        2.67013354237926        2.92724247715809     
   1.11339540611978        2.61724544824486        6.83771485031713     
  0.266581374086276        2.59760057586664        3.03377914493170     
   4.24962298198649        2.27974255251020        6.61199366245426     
   6.39039649397608        2.98221757959737       0.587319582616509     
   2.62052073676374        2.77204230998474        4.80949694200407     
   2.64574539402307        2.22313610522991        1.63891776130902     
   6.47813628968942        2.14002935511738        5.10518274632404     
  0.805303939686370        6.40003635270962        2.80109971303851     
   4.83893506362871        6.67951547686093        6.61966251246582     
   4.44086429231288        6.19023814951295        2.74149402876267     
  0.752635445828528        6.53794036189162        6.62711468839757     
   2.68345229577012        6.72649567556514       0.725200458985518     
   6.45366596330749        6.77417310699033        4.57296437708353     
   6.64302436904345        6.53240244176919       0.857193313545564     
   2.51325580558991        6.40013162466497        5.12585938655822     
  0.768804283131769        4.42134919583439        1.09486147114646     
   4.56283680563659        4.47530845489790        5.11047433956748     
  0.490735963091395       0.602194761086814        1.05557381350400     
   4.31161462549340       0.665254941026671        5.02052505639485     
   4.98308608423676       0.575305749061681       0.948776674649594     
  0.839891401502013       0.582360059612845        4.85474764949688     
  0.126314002061450        4.43904130878663        4.95281239417807     
   4.23658195132880        4.53403586538782       0.888062527720155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.541745317627     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161092978079735      -0.429085359667325      -4.886273853228449E-002
 -6.292597147794721E-002  0.687448546501783       6.388663014679849E-002
  0.213654834444501       0.774680103608280       0.297554896527333     
  -1.68413775230351      -0.865024996955452       -1.25279556258923     
 -0.625431770992983       0.408637049352330       4.206966082810592E-002
  0.363264600385877      -0.180428252298048       0.954060424523723     
 -0.389026958435602       0.845210904269295      -0.964221646824394     
  0.101895125272866       0.380305333031358      -0.371190462092035     
   1.30164329744258        2.90432317169988       0.582197419685267     
   1.05845524759604        1.35278176761545       -1.29620056686637     
  -1.21469760604750       -2.37593166607484       -1.15341132398193     
   1.63723231746211      -0.144032944337903       -2.09167360923950     
   1.67081896875557       5.702681956430344E-002 -9.182634608369836E-003
  0.644412192968443        1.26449025350145        2.52953938298637     
   1.00802904526646       0.551032916889516        3.22165655086818     
 -0.230845165773137      -7.323223258045213E-002 -0.359092527658874     
  0.377854934850938      -0.279700889321666      -0.722682731560297     
 -0.677147621060752      -0.683852341562187        1.36752392680543     
 -0.105304333176181      -0.252637600378682       0.657632787899794     
  0.565269128730159        1.56125349933147        5.08514710120377     
  0.591982934249610       -1.60318612095319       0.583503524683769     
  -1.67120026047156      -0.141149103936770      -0.877437279617463     
 -0.481771547773017       0.158843868044722      -0.723862399582636     
 -4.322546732210479E-002  0.892130969175761      -0.734507266219060     
 -1.591175632918949E-002 -6.691725473089744E-002 -0.118798204178934     
 -0.662948103196269      -0.853096004875335       0.726997545416145     
  9.581934054697965E-003  0.758779229293650        1.32259809678320     
  -1.55098130659189      -0.213522341838489      -0.700861233760475     
  -1.21054775838466      -5.133647023860338E-002  0.466422908301985     
  0.698597736606149      -0.806397673496831      -0.570167754803011     
 -0.961769751098676       -1.66333267648934      -0.162125539389593     
   1.06373938972988      -0.549108056573446       -1.31484720682776     
  0.339148193559858        2.74736660787720      -0.660142893074790     
  0.397256081175325       0.933214018765981      -0.697094725532252     
  0.253221568409844       0.352860125028590      -0.214226615268794     
 -0.155391139441177       -2.95141003369881       -1.85764790889749     
 -0.671788705282156      -0.772322072481155       0.397784121879698     
  0.183457415421388      -0.760711710505493      -0.342409005974047     
  0.348841747199630       0.670039961025851      -0.452490883516944     
 -0.242174423119523       -1.57543363259688      -0.595028916953370     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2114353348464        27.6026829704634        49.9615916934994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.4582944340914       -11.8102160540594        17.3732843193647     
**************************************************
     Configuration num.    609
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.315613689989680E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98405759291962      -4.015015863725329E-002  0.109314005182763     
  2.671387318007641E-012   8.03504871705125      -4.240493596109157E-002
 -1.237107305996901E-011  9.475847557825962E-012   7.81969647126003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56756425818167        4.59598587583907        3.16272088949475     
   2.52834733739028        4.70235586754576        7.20980488815620     
   6.59777439999302       0.589166857987275        3.17429734942157     
   2.26500120626560       0.557748688659897        7.02123932694661     
   2.26660053845327       0.617278060332509        3.21232254205871     
   6.20084528575597       0.366685805142089        7.15083021842494     
   2.37607728861588        4.22724469096228        2.83440728301583     
   6.36578026151118        4.68660954909530        6.95176007864003     
   4.50813746836572        2.51360723503247        1.27155997644830     
  0.564112096951432        2.71503011844243        5.01555470751321     
  0.485211728603559        2.54115102007455        1.07510400367810     
   4.54326658877765        2.43663506496256        5.12286824650211     
   4.41103241916244        6.60209228927960        1.24189927244418     
  0.464495512860718        6.61868129011407        5.13964228895186     
  0.462275550755471        6.62956526388056        1.32538553188353     
   4.43081787126438        6.37849186592593        5.06886944269286     
   4.76383053056103        2.20859422312317        3.21670615593347     
  0.734298121603794        2.73413571786717        6.94491276298006     
  0.426678094924498        2.34310652928801        3.05383529582668     
   4.60396078386843        2.59807665261617        7.11110959306696     
   6.49712977311485        2.86973190402110        1.36338980788885     
   2.53906714371388        2.58181613383601        4.74027940477502     
   2.44848175058192        2.31716165266033        1.21881127125458     
   6.63976818898654        2.35145932673162        5.30319654488950     
  0.568047835280471        6.58142391048753        3.19421818994951     
   4.57401395531234        6.32612353241737        7.07380827192322     
   4.76119385274931        6.79804143137933        3.21850618724558     
  0.912244885709029        6.34807970552413        7.17702871773111     
   2.50896522519809        6.81605240114792        1.19683899635775     
   6.61650603047793        6.57869169024075        5.72940532030043     
   6.36101700888053        6.44283163693042        1.33620478872179     
   2.58739565490684        6.32500367482402        5.33106549816578     
  0.598645115389341        4.53534275164752        1.26196530814283     
   4.63997955778740        4.35350524835228        4.77599532693854     
  0.196234247605704       0.622305334401666        1.00858938045873     
   4.11574914275140       0.312711553393895        5.39365758776027     
   4.77395494966503       0.505429541363829        1.18923866372946     
  0.596762743057746       0.688089974921346        5.11017807016365     
  0.223721481941475        4.58433634693235        4.82050581463189     
   4.39669501888151        4.54184927286034        1.31963999047860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.931818020414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.668628491384899      -0.293430373219768      -0.786453905677359     
  0.332140219168473      -0.787820632365099      -0.271860059610016     
 -0.433175072891199      -5.507578757906876E-002  0.138048685457627     
  0.297816940678700      -0.185073129132958       0.118106808206930     
   1.00865387035879      -0.408756417760766       6.088776128846193E-002
  0.505007021101508        1.03225938720049      -0.204595830914562     
  0.602548927654092       0.863281274226681        1.27000463708829     
  0.443091894607371       -1.83603183048552        1.40325238400044     
  0.851243244278298      -0.430152206992084      -0.648992144520291     
 -0.474657766072557       -1.77665593042174        1.19381571668795     
 -0.917871800109366       0.778209371542754      -0.628624880052478     
 -2.789506639604418E-002 -0.134782185413223       6.547305592890471E-002
   1.64527342919130      -0.437808061429404       0.691563542298703     
   2.34180597831170      -0.595930410135090       0.341708015247988     
  0.572784594279002      -0.219572417930458       -3.05851775854550     
  0.652399379328952        1.03260730112435       0.188247905485826     
 -0.891713780891432       0.243276290029805      -0.253403131618469     
 -3.139007921066518E-002  0.278904686106768       0.383788243289978     
  0.218859192373310       0.494151655424667      -2.703924833797194E-002
 -0.723188448465138      -5.231710543423970E-002 -2.997267158795328E-002
  8.369380421305271E-002 -0.322934638756406      -0.563431593894610     
  0.256807618803789       0.333877279706080       0.304980633752821     
  0.878373680567140      -0.146087146561693       0.134541904212460     
  -1.41835151576679      -2.705547160377225E-002  8.082626044160465E-002
 -0.658521648216929       0.548886865026863        1.07966496232202     
 -0.667145857105138      -7.634316379932662E-002  0.485154415329189     
 -0.865700174685799      -0.651660032957787       0.283520592930989     
  -2.18055230870547        1.20960352760044      -0.910186309161202     
 -0.945909619627188       8.188651018169325E-002  0.768321861927459     
 -0.783180731048207       0.512072579981228       -1.92921864871231     
   2.12753025688387      -0.181892628592777      -0.560215579222995     
  -1.64159956056970      -0.321583267368331      -0.844147703268280     
  0.302647619158052       0.684522350552571       0.335278753795217     
  0.346919999131517        1.21103095689027       0.411063239810661     
 -0.260885408626310       -1.33584378754892       5.988839012657892E-002
  0.752136798192995        1.15043389628802      -0.101921028057710     
 -0.578610684066842       0.441858373376845       4.760140224748955E-002
  0.280754319803142       -1.66783827600464       0.268711731772298     
  0.482031520607030       0.895649726663089       0.368333730043560     
 -0.800468947517867       0.138215248761475       0.307383991982307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.0244268828634       -60.9097199328380       -42.5832546206342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68849992791363        1.59293006030276       -19.9532069106118     
**************************************************
     Configuration num.    610
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.315613689989680E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98631334256161      -3.705649652275740E-002  0.117926847587436     
  2.665351264345599E-012   8.03598195210113      -3.944674621973278E-002
 -1.237753817059836E-011  9.475934214919386E-012   7.82241337514608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57166785155186        4.60200543789861        3.17997836185210     
   2.51077360282450        4.69607433457665        7.22479561843307     
   6.57279409693203       0.571821283521868        3.19936020988073     
   2.25003902622485       0.561051407634700        7.02379544724652     
   2.26288910701657       0.645021947308895        3.21319528024208     
   6.18497882220997       0.363155771790967        7.15199520819868     
   2.35602902287934        4.22993749859130        2.84452141497105     
   6.36404421439840        4.65865079107315        6.97681503590784     
   4.49113542484886        2.48020810589953        1.25185074619007     
  0.572752262072021        2.71621451656278        5.00002558531178     
  0.488075197377751        2.54874093268725        1.07364498308083     
   4.55734643253547        2.41469976089507        5.12848868156965     
   4.40792753115960        6.59805457089498        1.24622534332404     
  0.462687604426353        6.64078246076613        5.16468301652497     
  0.447861365977793        6.61424367550747        1.32441044159839     
   4.43194149796877        6.40021962246735        5.09582992990503     
   4.72547996548818        2.16486647406830        3.20750772418063     
  0.769760858862097        2.77925217008425        6.97884670101534     
  0.381323365340042        2.31902105581549        3.01483656905684     
   4.62781547683770        2.62925953285099        7.02857430660801     
   6.44897357659796        2.94778536650800        1.42478349851949     
   2.53171283076492        2.62898416007643        4.74474907304332     
   2.44273644361355        2.31593061341218        1.21588439392247     
   6.60871777754608        2.38612333360735        5.26809724803364     
  0.556583152384078        6.59051839756171        3.17517109453873     
   4.61460590557489        6.27056628543181        7.11924556221038     
   4.75756147269449        6.79138278835576        3.28050675882864     
  0.891493961373737        6.40381048294538        7.21969407744949     
   2.50702283288387        6.81558439766051        1.23744659672445     
   6.67972789658989        6.56631730267617        5.74020029788123     
   6.31400417559439        6.45334952117644        1.32570027837356     
   2.59327519197015        6.34596032519840        5.32347106244521     
  0.576794654612781        4.52958004927060        1.30275214343485     
   4.63469408993269        4.36600999099474        4.81824756786134     
  0.232498043592224       0.615434366974484        1.05658804526257     
   4.07754090170529       0.351012686808027        5.43779037343190     
   4.75009707591019       0.582630439734657        1.22158858382159     
  0.590396591346901       0.677956215286812        5.13756475314709     
  0.239448265180700        4.57055715218366        4.85791208193573     
   4.36340196616996        4.54020052289631        1.34758721173170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.606938075467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.729581292312048      -0.281442629268593      -0.473184237124586     
  0.263842915678881      -0.618529284323381      -0.350257038933156     
 -0.243285695326442       0.113320367404602       7.072339973383538E-003
  0.119795705377671      -5.876834354164290E-002  0.339689787990424     
  0.912015867277210      -0.490658166198738      -2.468886527382289E-002
  0.519023191175464       0.938520140055128      -2.813318369266187E-002
  0.782664661596892       0.901372649823810        1.25892392276309     
  0.525330055688006       -1.84998651514264        1.23439213589354     
   1.00066769040866       0.975079021116088      -0.455507428604282     
 -0.755722258049091       -1.94281365056729        1.53706453053145     
  -1.25722551908226       0.598324646527234      -0.326714758202783     
 -0.315838687395261       0.530780972424300      -0.693982485067063     
   1.31641632557022      -0.338883874067157       0.959080489075980     
   3.45338736951497      -0.732976277610501      -0.200136948406669     
  0.373977336907290       0.135583008202686       -3.12657006101773     
  0.354266308796321       0.635518063420709       0.536253730796670     
 -0.998114385199043       0.319549402571258      -0.184415926307959     
 -0.200431307632438       0.172288633574532      -0.591717191282581     
  0.369970826398149       0.514260302035679       0.915665019739776     
 -0.835600281204349      -0.183214719541378        1.51303106888829     
  0.500491544764018      -0.816393443720220       -1.14821043957710     
  0.283761243084391       6.965454170456881E-002  0.266766772244131     
  0.773571827031585      -0.114130440815637       0.102210162901245     
 -0.907763085511818      -0.276212151208243       0.119920230384483     
 -0.596715745829077       0.404536878870290        1.98286032409681     
 -0.905390067134915       0.314329461560733      -0.124830683625591     
 -0.600469378259654      -0.416224101226445      -0.259230108661103     
  -1.67631190559943       0.770183561475902       -1.26884451191161     
  -1.09487338393498       9.810117708419665E-002  0.687863510037643     
  -2.11109283308278       0.561604775697843       -1.41203016781104     
   2.77645628699417      -5.371815984783764E-002 -0.327803654333680     
  -1.67042670872612      -0.313177230224570      -0.701325030897241     
  0.227529417176428       0.851982661825099       0.157788163902545     
  0.416789663891080        1.00877522883928       0.264051290313787     
 -0.531783404360970       -1.21999810652813      -0.167680869564979     
   1.02787320952489       0.806500329127000      -0.199865995247757     
 -0.270973152999847       -1.18107701899909      -0.350395637361362     
  0.207534573281765       -1.34180906275117       0.206425350549864     
  0.403438986085909        1.25369872630164       9.072911986430347E-002
 -0.911552738137154       0.252855081582315       0.232181571115809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.7377390612912       -61.2151564224194       -32.6006388877995     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.80043907970537        4.41994555664150       -21.9727817422910     
**************************************************
     Configuration num.    611
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.315613689989680E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74454725110737       0.277777209796743       6.381304186254298E-002
  2.876899734163589E-012   8.15187596913921       0.233820725563171     
 -1.376478871640386E-011  8.543082943783060E-012   7.77155118372608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.33174944730966        4.66697646492212        3.96781233709639     
   7.25215962673198        4.72846350343284        7.95065745292010     
   3.21537520989850       0.335710024311208        3.62402520125912     
   7.54195780233782       0.817596425331407        7.63931341915098     
   7.27746269727633        8.37354587300969        4.16295473253138     
   3.45730756819466       0.727116860763024        7.45397092929045     
   7.08196899300356        4.60216741062978        3.95516741788845     
   3.39751796366851        4.61474741095921        7.79099345537296     
   1.29598724276550        2.60389595356640        2.06579715255374     
   5.39092333959755        2.71879138225481        6.01732790156163     
   5.23457966586538        2.61727607599645        2.01107509466438     
   1.40008458713083        2.50213099850081        5.79872121560838     
   1.58840560170520        6.48780299835120        2.02729479543890     
   5.28594483029490        6.77364371574529        6.00459964783674     
   5.32056219810368        6.80858620052895        2.09883831222049     
   1.52648511074818        6.47958510647538        5.95726147766293     
  0.891257271805060        1.99438612906855        3.92753764677990     
   5.10018445872345        2.98377628528124        7.84913306501861     
   5.15425014519171        2.13840278742500        4.09135845616442     
   1.58987609265665        2.87152062541383        7.71659699807382     
   3.27814734339866        2.42387946610465        2.10653826353663     
   7.25767167877263        3.05120813119192        6.19809922688454     
   7.11059273551253        3.10682148650398        1.86551442239426     
   3.26100323173207        2.47631947943141        5.44625993508016     
   5.02448170141429        6.64194869917797        3.97347133143217     
   1.16495407073456        6.13606174076709        7.84534674587671     
   1.75973484521660        6.65765262773624        4.07900855240459     
   5.73539077664834        6.92008352947246        7.94107611915464     
   7.31405476057638        6.62893291300968        2.46128192354676     
   3.39760377927050        6.65886025852006        6.47140397489232     
   3.43846957063738        6.94263923699601        1.75086921862217     
   7.14175693320367        6.43479635748553        5.64595050040715     
   4.96093988921706        4.63462729440850        2.20929943197466     
   1.48146154362662        4.55673797596258        5.68611668144902     
   5.52769056062242       0.624597309481053        1.71879275839213     
   1.64697053591795       0.408521572081578        5.96465669226832     
   1.66187058566187       0.342844152113143        1.65782221446019     
   5.83553487730635       0.663857936112293        5.98232321952782     
   4.97101096174910        4.63983977761686        5.68226007986770     
   1.42331404391300        4.45913939312592        2.69778921196955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.534235403145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.635912225644675      -0.715069370550217       0.391304076271482     
 -0.455929632462258       0.955529525359812      -0.569593729857658     
  0.611087703056714        1.73356149183902       0.307672088610927     
 -0.440996391460437      -0.711233999683491        1.28707402429882     
 -0.520800762805435        1.00533297847646      -0.432213886975529     
  0.423958551312134      -0.169659598969448        1.35037030505365     
 -0.386087522050741       0.177968511137568       0.525719331374697     
 -0.481346276794905       0.158919576844757       0.400745939460130     
   1.41293590513968       -1.25718674508639      -0.205462571252203     
 -0.994965526246725       -1.32760485518331       -3.55093543542789     
  -1.22565593481381      -0.218414477638706        1.27540846019154     
  0.349527945102032       0.495493724773615      -0.736931462307628     
  -1.79725186946471      -0.197609013544720       0.403448540464401     
  0.804388481645110      -0.394694777682193      -7.506896714620091E-002
  0.573413956891563      -0.276805547531611       -1.35198737941232     
 -0.905048580928206      -0.592212423674936        1.01993785104450     
  0.780764705307228       0.865442059773517      -0.392319270349439     
  0.165473548286179      -0.682980954510922       0.776197602256199     
   1.60701776839748        1.17501850912974       -1.47656520187728     
  0.245989536154213      -0.201578151464279        1.49166416523668     
 -0.270793196525290       0.305332673363866       3.883613912104882E-002
 -0.493899799385612      -0.786795876903519      -0.327589104133562     
  0.564366354004811       -1.35759569820484       0.345073565920375     
  0.406053902932861      -0.318012843101365       0.872133191158620     
 -0.112489291285309       0.918191442801314        1.41511841947164     
  0.531902093552122       0.903126366766014        1.35048856907336     
 -6.820682237343177E-002  0.369784860260672       -1.48325185822744     
 -0.193214572094196       -1.00654804025036      -0.130886783352848     
 -0.181886275437066      -0.257906615215149      -0.463040898061034     
 -5.585362201355811E-002  0.460868606677074      -0.441391225917477     
  0.457691722986563       -1.01933623554129      -0.230642664172565     
   1.17832252341487       0.384667506677046       0.321816004972809     
  0.429006059157075       0.493493046988131      -0.479099698405280     
  0.170254264357262      -0.771804548375766      -0.227979054580759     
  0.190685815070940       0.449218950154199       0.366037565670939     
  -1.08047592523806       0.248513645491511      -0.312892422891867     
  -1.35534521507764       0.999007337837513      -0.419962380187910     
 -0.921561295340162      -0.171589532067017       0.199972519294625     
  0.599699924361636       0.360065450680306        1.00561941132165     
 -0.190609379362739      -2.905945161844142E-002  -1.83680878304733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.74001032789750       -62.7032940511391       -21.4131289649186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7438322926755       -17.8132903476792       -4.44833485166166     
**************************************************
     Configuration num.    612
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.315613689989680E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77594315920099       0.153290958201518      -0.153268292692268     
  2.895358848766929E-012   7.98754827059813       0.190384860107074     
 -1.386865255224533E-011  8.583438151374661E-012   7.89717407088436     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.36179359820162        4.43408980149434        4.20488268787479     
   7.32414333609750        4.36473033768480       2.159266306038314E-002
   2.93471512349826       0.547820086717223        4.12254218347925     
   6.94240558081224       0.601186196325743       7.884650410768693E-002
   6.88629108702424       0.334008171208357        3.68964307304791     
   3.31551788962061       0.693638317297134       0.114198086348117     
   7.28222328174615        4.60746474623899        3.93355516379993     
   3.38611319775379        4.29288895839770       6.748261809834001E-002
   1.39378451576798        2.32413881652352        1.92351167111131     
   5.27268346938814        2.27402585852428        5.76111919606468     
   5.34793540865087        2.44349421058272        1.95810291150994     
   1.33271287434877        2.36275892336165        5.93600655631406     
   1.20313478345259        6.44708756023554        1.99464537718596     
   5.10926810736795        6.37114556194142        6.00510616449149     
   5.06627030869435        6.42874271611279        2.02095711370571     
   1.24034116802029        6.43119185197660        6.14567215840423     
   1.33766081330711        2.92996865693220        3.90648461871715     
   4.71507644053787        2.41273439828572        7.77235269185543     
   5.88075443449058        2.19822837010488        3.86640681367633     
   1.51028304723658        2.19021050080877       0.100544937218178     
   3.37487100801736        2.29188514467426        2.32348732377465     
   7.19723216511850        2.46492734416763        5.95187435517000     
   7.21669448497369        2.55109608715750        1.41963452993745     
   3.28496542322310        2.24575230425144        5.67936269727497     
   4.87714284024834        6.86055391447429        3.98781481065286     
  0.923674625128384        6.72992576141750        7.93104746611257     
   1.25052929683270        6.15455335083858        3.95552000980857     
   5.37908744284416        5.92402232587680       3.861444243131231E-002
   6.96879450836828        6.58720102096543        2.05734996472473     
   3.20900244825342        6.28814404137376        6.15456439555652     
   3.11941977158813        6.57746844376520        1.78974424196546     
   7.11755112557076        6.43388543673405        5.61270363223507     
   5.28032662695049        4.58717118388046        2.38481397304965     
   1.40528230522780        4.27133385506080        6.06508224859458     
   5.24577899513589       0.456254353612850        1.66700470981015     
  0.929963369000298       0.409171898119335        5.53335068921527     
   1.14451430642033       0.523006496725755        2.32415900332820     
   5.15016713496574       0.224556861166514        6.13953686783619     
   5.37826169386110        4.44360088094023        5.42953798338224     
   1.48031281399981        4.44955458339069        1.51172752635389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.925953919421     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05863972283820       0.161525746365438       -1.10756382065119     
 -0.563207943899766        1.14677975836421       -1.49228311076430     
  0.585231336437866       -1.37623459994838       -1.34319230059145     
  0.696515625956954      -0.645537716268693       -1.60190960983118     
   1.74667636337728       -2.31104017774535       0.497286211614153     
 -0.279728673539868       -1.95179724357126      -0.305304762870246     
 -0.299049545988564      -0.358084369911562      -9.690529516693742E-002
 -0.412940424781278       0.917095474896666      -0.134842062137300     
 -5.974591014377356E-002   2.82339913488182        3.45713050716246     
  0.246551435257923       0.664051878229925       0.553409918244299     
  -1.94501027543029       0.355269040254877       0.474606203117975     
 -0.912804610177072      -0.420235434225697      -0.304007168637797     
  0.450032941679029      -0.126076390286795       0.373427068923690     
   1.15434008727511       -1.05591097407442      -0.992179898657387     
 -0.296730736809076       0.794175779244468      -0.163308057383287     
  5.305988236087293E-003 -0.586841539534639       -2.59554015652165     
 -0.261293569457767       -1.46888820584834       0.152884493562159     
   2.25460941630372        1.08528673204445       0.462416413789556     
  -1.92416042031770        2.45324000601460      -0.540285659729520     
  0.135575242311319      -0.311748114408077       -3.30755124803675     
 -0.150669140024799       0.281569317551356      -0.334726246609660     
 -0.272623318906196       0.349626608639264       0.941603074182194     
  7.944892637347079E-002 -4.450082672981415E-002  0.825250761630632     
  9.162588176392118E-002  0.560862544361700       0.384841758867365     
 -0.349333342134619      -0.357576837823273       0.301870207149545     
  0.244810735535923       9.786944497962098E-002   1.57403872563206     
   1.05199823073215       0.224696253985089       0.132500983081599     
 -0.343317675127014       0.143261158719309      -6.910595676450895E-002
   1.39927325604504      -0.420579434331079      -0.166629540319104     
 -0.334442435939248       0.346595539008560       0.218867896793610     
  0.538639876461092      -0.295314347189257       0.121964384343033     
 -0.816021217988745      -0.115210277700642       0.745627338889603     
 -0.523187352743632       -2.18608687564816      -0.383423562384145     
  0.170475056120836        1.83481174138651       0.924510358242720     
 -0.274139233072292       0.698681429540742       1.462826505484088E-002
   1.17035581659398      -0.454584234649821       0.441901417628069     
 -6.039153818077684E-002  -1.98849753376173      -4.499246464018520E-002
  8.798065593215267E-002   2.30114693621674       0.383726362267723     
 -0.667791867183722      -0.888894174281709        1.16080095078433     
 -0.288806760691430       0.117993439827877       0.842962122368532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6565380480516        3.55103463316296       -17.3820533148749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.7173470206923       -1.50758279312655        5.46973768343644     
**************************************************
     Configuration num.    613
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.341274012285726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77801287733167       0.141770935340666      -0.161041089441817     
  2.896517586202266E-012   7.96920176680469       0.185045282491610     
 -1.388270341234053E-011  8.593771258656528E-012   7.90663272073347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.36144834157063        4.41346951375920        4.19618706120352     
   7.33164988603769        4.33530229004799      -7.329786916843574E-003
   2.94843516834776       0.541215163101462        4.12064720892855     
   6.90265366576482       0.588281082335041       7.568752747555678E-002
   6.86940773449706       0.340213802421161        3.69639347414148     
   3.30826986532995       0.668508270854588       0.138776134141917     
   7.28146922538654        4.59506874922793        3.94345802714269     
   3.36630936079421        4.28109246997844       7.506647533484365E-002
   1.39194380203636        2.34360258868282        1.93431535847450     
   5.27371315639130        2.27128677832152        5.78786122004742     
   5.35471336866021        2.41444046521804        1.93126603641229     
   1.31321600348037        2.34733529208746        5.95840152631482     
   1.19551833247481        6.42870687064725        1.99254237559320     
   5.10163113859186        6.35012653882906        5.97269229587505     
   5.04368078556135        6.39828510784101        2.02460493760507     
   1.23993963111563        6.42794936388195        6.12687825438579     
   1.28935313134502        2.94303698574099        3.90419981065007     
   4.70664675790895        2.41145878768262        7.80433436255611     
   5.84645276312322        2.12885725507758        3.89864632185554     
   1.48454772428806        2.10285028501914       8.999896967476909E-002
   3.40461556150055        2.24217673912680        2.30295257693319     
   7.15591217044563        2.45488187563194        5.98100122021602     
   7.22849049446680        2.49862899138334        1.43171961317725     
   3.31616558562525        2.25624579605659        5.68578342194605     
   4.87346878704486        6.83058553129271        4.06197619101177     
  0.917335343693192        6.75701931647388        7.96584029141487     
   1.27404103623587        6.09988587439786        3.98320932208376     
   5.39422336338831        5.91593081359137       4.158913131278635E-002
   6.99954502656997        6.58606758037582        2.04583924706323     
   3.21144832411638        6.22147498188378        6.15290237967496     
   3.10347941848280        6.58642008964040        1.83769923317241     
   7.04800613151478        6.41225509886021        5.60224244702952     
   5.30698594433959        4.54546134589554        2.32453518556352     
   1.43303260615341        4.23630529317015        6.14547286564446     
   5.25080592418425       0.461386105803321        1.67978979183578     
  0.946706887028485       0.407009014312257        5.52911555773339     
   1.15757347115893       0.513216369352853        2.36561234642949     
   5.16968302856271       0.261564117890427        6.14594389311763     
   5.35825577958219        4.44020349940445        5.48515576650194     
   1.47505659118578        4.44894645713867        1.52935373576779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.170195176259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05126153691686       7.394849250686526E-002  -1.00048000567893     
 -0.679049857346983        1.10263670864030       -1.21028128943343     
  0.566815780624644       -1.21073617511035       -1.20886920081359     
   1.02382139667267      -0.906669270065017       -1.73369546950644     
   2.33637949606817       -2.98594205364200       0.336248906626764     
 -0.231917275691189       -1.88141033357496      -0.441065059169438     
 -0.603771464269118      -0.298407963858132      -0.126995373912667     
 -0.232395160617333       0.941706592778115      -0.262320844379878     
 -0.103709343843684        1.97882636832208        2.85579400841748     
 -0.117391047622480       0.584675787478291       0.552189782909565     
  -1.91144668133373       0.687646851714142        1.07015659755604     
 -0.670637187653666      -0.676308449448581      -0.450065615949070     
  0.502003217313754       0.145510174547661       0.709888931976635     
   1.16182207766106      -0.342163783246452       0.301033064346483     
  0.539325438875709       0.881325429364712      -0.122471373312726     
 -0.451094622098510      -0.704352476093485       -1.76722111970262     
  0.153822469312429       -1.50378394323440       0.226445418064417     
   2.25345260549866       0.919002820970349       0.340084635835245     
  -2.36543597129161        3.32239759984633      -0.794849997482003     
  7.327632399770964E-002 -9.595217288717263E-002  -2.60999670391603     
 -0.680732465745878       0.554588857581751      -0.229885774492147     
  0.663683366118700       0.397949527989956       0.961341230273886     
  5.836558457602968E-002  0.433461727421218       0.719300280588735     
 -0.736024425054912       0.488149947990449       0.254221905589494     
 -0.457974987047797      -0.336196523225214      -0.827741077920772     
  0.402939106773673      -9.129589246356559E-002  0.540052542163435     
  0.933011560462053       0.292118695582037       0.131864692559423     
 -0.539462341158897       0.223976595079513      -0.211756875488633     
  0.650534586041244      -0.571558519518602      -8.508467202076700E-003
 -0.628331856175997       0.643816865142221       0.300644394479288     
  0.657492127804956      -0.490832687812073       4.485272576903482E-002
  0.327765415042510       1.829526439683353E-002  0.794708527440988     
 -0.568767452370584       -1.99279692942564      -0.133233729624784     
  3.362926958308265E-002   1.93816840026360       0.782148967500124     
 -0.405329849934361       0.127756967171159       0.165700344077841     
   1.01770652644855      -0.371524298294561       0.408982103459460     
  2.957408159761175E-002  -1.47247144536502      -0.112679968808341     
 -0.123002119380069        1.49534117144576       0.375691848625161     
 -0.543548173410481       -1.21381427359449       0.699949534563259     
 -0.285395329191338      -0.106254682509803       0.687667642729518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7199571988470        4.92025821445618       -26.3947355943748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.4413746292740       0.645523216397114        5.80737045110845     
**************************************************
     Configuration num.    614
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.341274012285726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93131223220124       0.283465314655887      -9.497153618010580E-002
  3.140658404244197E-012   8.08496581950651      -3.053638282391609E-002
 -1.459292524127275E-011  8.932122402696036E-012   7.88980798360779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.67113922525325        4.15739434056491        4.56061278847609     
   6.41714445727312        4.21624624814298       0.737846443339661     
   2.62528625514622        7.94913318506694        4.79123651241784     
   6.55728601853638       0.342004008941240       0.753260718922133     
   6.47620008939061        8.31533542999936        4.60475756327705     
   2.44298723591413        8.12468407600081       0.719882943398006     
   6.39935852218702        4.06080164856415        4.73717053552618     
   2.36411426190947        4.22283026086096        1.02140632197355     
  0.529609555207606        1.91117826781212        2.87079167038518     
   4.49154661888196        1.98015799681823        6.73956203469949     
   4.62108052183810        2.08470828078782        2.71254609197546     
  0.475700023651963        1.95432610133707        6.91118431285491     
  0.506090618572712        6.08265644404673        3.03873603079911     
   4.64023446949970        6.02651351589892        6.80397219057493     
   4.57728011496639        6.16097367434178        2.70225904297090     
  0.472516890795649        5.95150145686564        6.80343759327675     
  0.719488849478313        2.39909040854580        4.72078379709815     
   4.48493806364046        2.12161910497636       0.713330670149323     
   4.27177735766629        2.23649687488449        4.72639212695057     
  0.624430523368272        1.63044790420442       0.981404076244523     
   2.54912719665581        2.09091515132170        2.69023550800848     
   6.39828709281722        2.34350047375836        6.41516607336564     
   6.44020721719939        1.99821872260037        2.75375205975508     
   2.48153497277184        1.70127759702726        6.80507516514698     
   4.34589407169200        6.12970334914412        4.79002478259778     
  0.196317963811322        6.40225621389662        1.25715221882533     
  0.843585921505678        5.92249721038607        4.88102630710157     
   4.84206274318292        5.83958883531608       0.815583044353209     
   6.49292497518873        6.22425480771921        3.24576261747117     
   2.55776527478578        6.15961079523968        7.04781294504954     
   2.49701282649036        6.15105530807792        2.76013895477388     
   6.50350315327611        5.84502059173806        6.47020502851100     
   4.62487920344417        4.03825933436102        2.71743532519212     
  0.722277337406581        4.13491683549118        6.95579509523513     
   4.65914706657290        8.05413984462630        2.80812923513948     
  0.383286322544964        8.04055121210293        6.55191081683374     
  0.637822966556084        8.03661235004645        3.22097616438507     
   4.89471747957432        8.04015349935543        6.63415584454732     
   4.35700286492162        3.96491682329450        6.76651237988405     
  0.354408966051912        3.95301429546947        2.49784569183313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.000008386407     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.368846870954157E-002 -0.597602793179260       0.815759831987855     
  0.823758166752886       -1.03767536324305       0.119907860327140     
 -0.148808968737757       0.543526270079183       0.219361345238224     
 -0.347319701912720      -0.353745126107633      -0.237887620203440     
 -8.758997360424464E-002 -0.283834124165405       0.777434444096950     
  0.292505134329705      -0.249043092544060       0.490043755785055     
 -2.156760410196736E-002  0.489371957880193      -0.575769800858600     
  0.611423744423225      -0.442092933966102      -0.628043769961507     
  0.658340339256239       0.900379225783737       0.494819463268256     
 -0.907241096703307       0.805624382689868       -1.67456854966639     
  -4.21281357616424      -0.442692148054936       0.226841207172502     
   1.21772736343501       0.196716964311551       -1.93901139527432     
 -0.490366359787001      -0.625044064757422      -0.560762210140142     
  -1.64093314553567       0.137816958153355       -1.27060610000323     
  0.368875836366027       -1.06065606747368        1.61749405808297     
   1.07984414202150        1.93687318112959      -0.822000962715522     
 -0.668371052114604      -0.160561977001097       0.996106736601845     
  0.731504699056829      -0.529553205621096        1.82752941799305     
  0.861930414301153      -0.807447163273566      -0.347745192276078     
  -1.05139779992340       0.128962102028971       -1.42896443629516     
 -0.330560399282204       6.680626871996232E-003 -7.561732192884378E-002
   1.13230288935936      -0.514032586539958       0.982855318352722     
   3.12897869681366       0.117523407592870       0.327472942314574     
  0.248700688779301      -0.134754616888069       0.119864837487762     
 -0.351958612803932      -0.402888711548354      -6.613258527069257E-002
 -5.791543842358802E-002 -0.329988631914733       -3.44847859037485     
 -3.413346809220356E-002 -0.548409568422949        1.67699601610459     
 -0.895845461396228        1.62175099500991       0.165603375629168     
  5.328811755558743E-002 -0.328306510154870      -0.122376233506697     
  5.458800344241087E-002  0.495024120353985       0.366424586198374     
  0.844344426993972      -0.441730771693235      -0.608578104783002     
  0.493776714928691       0.147732083472082       0.212695461261105     
 -0.128389056223332       0.638663451261554       0.215717975484901     
 -5.523635440498487E-002  -2.73765515838685        1.01092178161817     
 -0.392864601990833        1.61471754325146      -0.485414183144000     
 -0.341971511413627       0.184321117873455       0.497595980404961     
  4.110528552088313E-002  0.462028236190376       0.516780144121013     
 -0.285811032351090       0.401814899224467       0.485870072031340     
 -0.347097762827305       0.864696356739223      -0.198134325365684     
  0.232949851703614       0.314472875256641       0.331939066029762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.7827220078049       -78.7280082257036       -50.0754598477871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.3789331455510       -3.49217528388821        15.1407287867282     
**************************************************
     Configuration num.    615
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.341274012285726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92423906822634       0.272750500682098      -9.391830136156962E-002
  3.146813117135341E-012   8.08829275516199      -2.618256646397154E-002
 -1.457197167850606E-011  8.927365565933114E-012   7.87285882356903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.65436942451354        4.14920685145625        4.55847959936590     
   6.38722000188891        4.18936909027092       0.728058813193151     
   2.60836620590501        7.94080886554669        4.79901946743937     
   6.55399338282040       0.350935205736040       0.758240720950586     
   6.46611263598981        8.29649412938249        4.62157168801019     
   2.45015839359291        8.12385842303217       0.709603726137009     
   6.40219109682034        4.06000581050262        4.72444197718272     
   2.38075997071483        4.22024799597301        1.02564696557580     
  0.518346951902477        1.94747473999275        2.88114007359675     
   4.47242418202127        1.97884859661109        6.72782501050551     
   4.61297974810047        2.07806549438660        2.73478906798240     
  0.466237879445862        1.92629420064309        6.87026656255738     
  0.490878516362830        6.08011233829717        3.03849120307939     
   4.64579206583503        6.02104034870099        6.79933980597815     
   4.59900006011277        6.13865415354672        2.69751576632001     
  0.477400196068244        5.96215566904742        6.79952712273621     
  0.739971847661805        2.39374078222319        4.73182617541541     
   4.42160726878325        2.11765412623951       0.742258674512126     
   4.27207021435672        2.23857434143722        4.75305462141025     
  0.578633513588323        1.56260641466685       0.953771576872089     
   2.58351557703215        2.08187696547943        2.66775254340406     
   6.40663148098749        2.34211268239577        6.37989572105128     
   6.43165844771412        2.00556629212467        2.73470535044364     
   2.51176045087347        1.75205991330215        6.87251785438222     
   4.38415004870765        6.06353164365394        4.73896482594221     
  0.192020361767747        6.38762489461317        1.28952123590188     
  0.828166623253654        5.91614792454661        4.88949251497205     
   4.81240765743839        5.83671943067118       0.838524083623558     
   6.52883875372664        6.21519595709861        3.26368128014696     
   2.53604455563124        6.14606397134194        7.09640544261304     
   2.47496639452788        6.16474777063631        2.78031124620989     
   6.48998318948353        5.87538591650598        6.50257898038209     
   4.59661754083551        4.02277805672921        2.73202709870574     
  0.665859761734318        4.14735967713556        6.99803527179609     
   4.62239126006143        8.03550475342711        2.83452734349204     
  0.323634659804317        8.06997198302211        6.57629364557486     
  0.557982127033077        8.02319993463921        3.24161522317638     
   4.89477342914046        7.99526178771356        6.59323939949956     
   4.35482865612804        3.97394596106402        6.70128605045732     
  0.327566439578743        3.94829185365907        2.51055012794913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.955112313841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.686410860334037E-002 -0.518861551262499       0.771488975650957     
  0.871415244817081       -1.01234235088822       7.402461173268098E-002
 -1.069904224470622E-002  0.390515510599646      -5.125049519022495E-002
 -0.402827956145562      -0.517337866362882      -0.181750198540254     
 -0.195538092033127      -0.206420149754791       0.623890102602693     
  0.278794132403184      -0.148981287450900       0.847377747849210     
 -0.124710514455653       0.613605181042500      -0.448527249868511     
  0.496781783265713      -0.496720969309350      -0.622426621671652     
  0.726347953192508       2.855839578071697E-002 -0.301543952690945     
 -0.386946695899191       0.755932792023767       -1.29846974227446     
  -4.21889482046972      -0.572519541062024       0.152263090263493     
   1.42000948316765       0.718545499985508       -1.72929486577508     
  0.177565944313699      -0.616723729760934       9.359265908878242E-002
  -1.97734799639357      -0.106838177432701       -1.20965758447079     
  3.774421784066132E-003 -0.713631722641764        2.24513249882593     
  0.875331019560553        1.80270269393168      -0.671114824195290     
 -0.590272960385160      -0.105582517693921        1.12401698457898     
   1.09111585366748      -0.443474922742685        1.37839971693194     
  0.719338129822491      -0.897450487537183      -0.652547568043534     
 -0.899294414781062       0.398491405278767      -0.631549580384257     
 -0.984508918525914      -1.055545913211512E-002  0.105131727396680     
  0.844355695246899      -0.591403763216582        1.16307102005220     
   3.19813833099089       0.187483287776998       0.430125870426939     
 -0.500850119100759      -0.278817092586802      -0.250764218317785     
 -0.502924161996340      -0.234608502445135       0.523191291781501     
 -0.261805461618422      -0.119610030905785       -4.06784909287098     
  5.618789501630232E-002 -0.468785233231040        1.64617300730067     
 -0.689310045630552        1.45700584561288      -0.533780867269526     
 -0.837141057242979      -0.396935561496971      -0.186157497102704     
  9.190284004290390E-002  0.497587231111608      -3.059539093170318E-003
   1.13153506162656      -0.500402554418140      -0.672109797633159     
  0.813785864316122      -1.637856916653935E-002  1.943715678812386E-002
 -5.960819097433850E-003  0.725635423042931       0.129014593219185     
  8.565718885597089E-002  -2.69664624828572       0.941912893675678     
 -0.259654833952373        1.63915598382461      -0.453734440232905     
 -1.693946093875688E-002 -0.325013717131963       0.286530801100349     
  0.258254019943095       0.763823528228748       0.526411118615429     
 -0.485855240698994        1.04800202979157       0.605881273465165     
 -0.256606535291364       0.627475968280315       2.533447177187887E-002
  0.369291377242568       0.340095386508443       0.236636591722262     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.9851033746484       -69.2990820084522       -37.1867373836566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.6135437417795       -4.29378152966072        11.6203252489459     
**************************************************
     Configuration num.    616
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.341274012285726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87833586792240       0.247546384647793      -6.184745807627727E-002
  2.772832628005112E-012   7.95707789785103       0.178958312163054     
 -1.456141373411883E-011  9.152691967974273E-012   7.94151887015333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.09967683375014        3.78696345057566        5.24373601308044     
   6.19544665613202        4.11855411018843        1.46695450731881     
   2.04958237681035        7.86078022152672        5.54066749408055     
   6.11093790865806        8.04425563235176        1.20604848648558     
   5.98130404191419        7.95495133563016        5.54311427993482     
   2.38586188734548        7.72085444857773        1.50425846314442     
   6.15708441144217        3.84371034294696        5.05612171248362     
   2.13694977117471        3.80402559002850        1.22681998433768     
  0.246408162475308        1.78480582440078        3.25561325069589     
   4.08366700211570        1.94233501253109        7.05584323535674     
   4.16510693228652        1.91598963653517        3.41493209376979     
  0.165169044038379        2.08384550869218        7.22538380254457     
  0.186096474916750        5.83278533640759        3.37607111193195     
   4.05478725735100        5.91627659882829        7.08404599393387     
   4.10206943749847        5.92698493459549        3.38499875919669     
  0.170317129260322        5.68219121585006        7.11202265599341     
  0.177519344401484        1.70519626166219        5.21439177638810     
   4.06234331459327        1.70991693281319        1.15963338945908     
   4.25541558505226        2.28445494201427        5.20541176867209     
  0.213752871844165        2.56171695150115        1.36221767154251     
   2.31580374261224        1.93003566267603        3.49489737860656     
   6.15454262705060        1.81804208943345        7.10444890574641     
   6.16956578441273        1.81181043393302        3.23088027580437     
   2.11587252616542        1.77578716399778        7.14157620834775     
   3.74878257326582        5.52245221991931        5.26458518903483     
   7.87748073532829        5.85308917755691        1.45884960277695     
  0.634667865101383        5.89922430788202        5.21810552257627     
   4.37466238831946        6.28145380130361        1.39071920291647     
   6.11574085572861        6.30436560968701        3.51604744132227     
   2.11564133828083        5.83168936852642        7.39335249266087     
   2.14179098790590        5.63128150004082        3.24095518926402     
   6.07902246540237        5.84850904200137        6.86375754870348     
   4.39743977369120        3.73731735318193        3.08344057492757     
  1.519873578119866E-002   3.90195220791852        6.83148283701521     
   3.82763400916773        7.86521362583999        3.80583862962090     
  0.314396300278874        7.78576223597637        7.58274585936697     
  0.384801668391184        7.83365764060370        3.31406252037470     
   4.21101333942186        7.82150114695038        6.94137401318472     
   4.27713787444917        3.88147280541228        7.52097760139078     
  0.225997624472585        3.97498214668401        3.86593741459032     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.456142149880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311234205021641      -5.502885106233846E-002 -3.616197846849081E-002
  -1.78594194432984       0.306786194969534      -0.741235503527111     
 -0.315353375529170       0.213913826314880      -0.204277073771765     
  0.181260863349507      -0.146707158425668       0.509451289828919     
   1.54747430876133       0.324158101899717       -1.60619071915155     
 -0.583881958432106       0.357290624165258      -0.368349982403400     
 -0.906977201593136       0.425254509042428       0.635024415955919     
   1.65694031259065       0.696999582558513       0.452770835471999     
  0.258255946985421       0.884593570393605       0.501532674175846     
  0.875345762711101       6.119127415673214E-002   2.51695342260508     
   1.25674333275406       -2.06421470897327       -3.07730157097776     
  0.383819302793467       -3.14386232699377       0.189572523782399     
 -0.138160374273081        1.50411264294173       0.543571771579292     
   1.05568171871784       -2.15728107580923        1.80892638833864     
  0.588012073255557       9.269116045163189E-002  0.221285882009814     
  0.440454441242279        3.28654668426985        1.51230623627247     
 -0.138160589307932      -0.395963050486014       0.596826751079724     
 -0.113662400985733      -0.558412511688838       0.476789585409481     
 -5.377630295274220E-002  1.400538839100001E-002   1.12136169957072     
  3.532793905298372E-002  -1.95110880999899      -0.560424230115183     
  -2.55816315615815       0.555528998400984      -0.648705114849330     
 -0.713142157287989       0.558568544117880       0.285110371089977     
 -9.249232361878100E-002  0.115976635453993      -0.343986558207542     
  0.143373029991579       0.968587311054512       8.836815138083802E-002
  0.742373900575205       1.045480285579920E-002 -0.284497131276275     
  1.553285074108891E-002 -0.270567069412296       -2.18052642751666     
 -0.133513410778909       0.985095058791822        2.08461451259283     
 -0.293903308191204      -0.399470167882838      -0.510758458878967     
 -0.428224271071036      -0.725090236400342       0.270904267698235     
  0.498250308694406      -0.354453990738729       0.603535101004406     
  0.779148006400932      -0.130669386796889       -1.39155995200653     
 -0.658778139368219       0.583184624703784       0.170511517831746     
 -7.912791161811826E-002   3.01882314710488      -0.466701557534303     
  0.596464719871097       -1.57136521477294       0.377062690332053     
  0.447838083202204      -0.458343515123724      -0.425475610461961     
 -0.526432601064490      -0.226956655714564       3.211299710293092E-002
  0.408105736591515      -0.331311093012883      -0.928231192277584     
  -1.16322033718800        1.33419377289746       0.786117845698710     
 -0.586270156787701       0.418790922711589      -0.117307859210516     
 -0.930055540319316       -1.81370449312492       -1.94211264808713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4172226405666       -29.5672732450506       -24.1281904299119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0285871344940       -14.5236231736497      -0.243841174948930     
**************************************************
     Configuration num.    617
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.341274012285726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88140476220004       0.253093495804750      -6.466636680173642E-002
  2.743338684819036E-012   7.96290101832024       0.193733218359219     
 -1.454415931614015E-011  9.142804533207761E-012   7.93471108566913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.10810908796574        3.77318853311669        5.25348846387233     
   6.21791936108722        4.10888396385758        1.48816397660278     
   2.02913420751659        7.86709736625328        5.56840555365936     
   6.11317870728370        8.04098885699567        1.23933955852541     
   5.94875894430790        7.97632589952841        5.56555390264021     
   2.38155146384818        7.74864559243346        1.53644697186119     
   6.14809752347538        3.86269271140573        5.05496519074010     
   2.12687926466265        3.78886095192736        1.22046547408377     
  0.252293677650488        1.78531195069729        3.25173622956230     
   4.06181604923406        1.95539495622084        7.06339887804922     
   4.15675119949701        1.92075960215227        3.43174818142648     
  0.172939291431270        2.08733480629858        7.23034499306949     
  0.164353030723192        5.86164947257464        3.36965112773774     
   4.04843186083763        5.93496965280492        7.08895479510790     
   4.10670712830135        5.91097289588990        3.38750402260256     
  0.174526231104501        5.69648886224556        7.12939416007536     
  0.234138136176508        1.73920162174507        5.18857142648923     
   4.02356591893577        1.70789071051353        1.15859052370415     
   4.23305235966326        2.26124384952129        5.23820745215486     
  0.244142595842182        2.57261035058942        1.34702043847139     
   2.32237016604438        1.91433642950145        3.46544335329944     
   6.15511912316088        1.75548632768857        7.07147987113178     
   6.14727661626314        1.77113591685077        3.24173644790490     
   2.14708477113118        1.78610455618939        7.16895142240048     
   3.73851629396807        5.59910451243309        5.26335609301361     
   7.86600106024576        5.84794796919153        1.47821326937273     
  0.656851840530778        5.89749354121716        5.24703329010406     
   4.38333456815791        6.28594445364278        1.38772871168631     
   6.10746613220704        6.28174703301836        3.46713788932861     
   2.13737726032737        5.81370359363044        7.46077806249361     
   2.18925897259593        5.62986794501227        3.21094797231753     
   6.06348205498224        5.79980920337858        6.90958285096522     
   4.39964836251775        3.73785071869223        3.08633707665152     
  4.930310213220104E-002   3.89971535523602        6.77456801946193     
   3.84834313818675        7.88290329453021        3.81247313078204     
  0.335419257740051        7.78681170372569        7.58699734294563     
  0.397609093422735        7.80549460726293        3.33216000426670     
   4.23603884050231        7.77376573550685        6.94022989967233     
   4.21589122745801        3.87234855219765        7.50234994740195     
  0.195472559110222        3.92536870257107        3.88792167964748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.089469590592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.735586447909803E-002  0.205821539936902      -0.180515854152803     
  -1.81439382496796       0.338727052108011      -0.833778640845413     
 -0.247413188628564       0.233019355407886      -0.288131777827477     
  0.171145509304587      -8.399264386230211E-002  0.400921411377130     
   2.03523771664056       6.709614471258527E-002  -1.96893446698601     
 -0.561153215572177       0.193736780017781      -0.378700348234354     
 -0.788729194481587       0.309588509520313       0.824157941504877     
   1.92379428694700       0.974394984676380       0.477901656952011     
 -5.249014041320441E-002  0.756603850556619       0.603380865325543     
   1.46919168315624      -0.254125395580508        2.88108758793759     
   1.51313327350631       -1.98653929304469       -2.89218209603989     
  0.270165275269167       -3.21329283466317      -4.817501961215181E-002
  0.639639231273454       0.429826298581761        1.60640477184766     
  0.976460078069547       -3.23690052387244        2.02362691559471     
  0.702058323758904       0.498267965966538      -5.583394049662799E-002
  0.398335063813389        2.54755719870705        1.53077024843525     
 -0.105975718311099      -0.622278732244811       0.961117604004798     
  0.159047401305218      -0.538811547446367       0.546233392915055     
  1.586754283349757E-002  4.514882628518073E-002  0.153354206766561     
 -0.454948569642057       -2.15127899592170      -0.478299945849135     
  -2.90504944867752       0.620554640146043      -0.626526811029567     
 -0.501238966179083        1.02607525040729       0.511541713648867     
  0.331657085603416       0.200778932331602      -0.387556655784111     
 -0.678755825708038       0.763396765185224      -3.584951336992997E-002
  0.615970204486561      -0.285380075443524      -7.225881233308412E-002
  8.290346054411715E-002 -0.257406308202266       -2.44607659599612     
 -0.315116442223266       0.802796996509139        1.13435954789970     
 -0.352263657278118      -0.430538227209502      -0.471852474683275     
 -0.318824918316823      -0.619540432925675       0.580389326797408     
  2.144018834491922E-002 -0.148086078238085       0.366593464631038     
 -0.187757911503713      -0.201437965524704       -1.19633715251518     
 -0.289829923959202       0.721810588263562       1.957986551881290E-003
 -4.627836336473629E-002   2.99119542400377      -0.349723918826724     
  0.509586608350537       -1.11726264150510       0.620839983813291     
  0.358577477718397      -0.669087502555054      -0.320446624424991     
 -0.538973924940023      -0.217304444533295       0.111747412778801     
  0.391021674068864       0.189270022140196      -0.988941222509938     
  -1.54375841018785        2.47593316814729        1.09971216416463     
 -0.382163976879556       0.442180300268933      -8.450327411496079E-002
 -0.561843296696297      -0.786298647042999       -2.33822534886112     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6288052976279       -27.2708672619523       -19.8878195816615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.98867271580951       -16.5464792466046       -4.05865749983893     
**************************************************
     Configuration num.    618
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.308740600203185E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88244313615491       0.258783906977707      -7.034325407330411E-002
  2.709414188773837E-012   7.96714153808042       0.206128530140071     
 -1.450824180279198E-011  9.104426429739165E-012   7.92883800749520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.11693887615922        3.75944440471935        5.26227532223067     
   6.23547783502127        4.09735109288965        1.50403514401573     
   2.00767292772396        7.87054774370536        5.59399292287068     
   6.11475051113188        8.03723257823819        1.26864465810128     
   5.92104393234925        7.99354962061874        5.57664707247512     
   2.37451552672384        7.77440837921522        1.56376421301713     
   6.13567072305437        3.88207717698429        5.05456855774300     
   2.12162698515930        3.77592567192677        1.21503087277946     
  0.259727347961097        1.78952587597764        3.24735090515247     
   4.04017247536878        1.96661922091708        7.07726455671619     
   4.15001133922039        1.92056692016911        3.43969354483813     
  0.182068330182035        2.08271946672762        7.23487907261185     
  0.143654142162368        5.88841741083259        3.36459617789954     
   4.04418113658435        5.94475343867272        7.09539959917822     
   4.11214411926600        5.89527161675528        3.38724123329502     
  0.179330950581837        5.71451062993266        7.15037154310570     
  0.288126348500575        1.75992023989434        5.17314065761945     
   3.98278161890270        1.69590657882974        1.16214014296412     
   4.21229776157083        2.24055737101070        5.27123900675152     
  0.270109257377256        2.55594348831458        1.32207894372837     
   2.28168177918675        1.90888635021523        3.43299163944018     
   6.14765324762002        1.70761867504026        7.04028835203953     
   6.13069990272430        1.73214550807831        3.24336202492773     
   2.17010437489285        1.80817329397984        7.19276422873012     
   3.73128326398746        5.67241877342000        5.25750897286800     
   7.85723076139754        5.83803903574767        1.45580418695345     
  0.669089777743720        5.90429315196366        5.29185571205476     
   4.38310957815412        6.28379463001531        1.37829102637657     
   6.09064871651465        6.24682907954627        3.42525406275692     
   2.15636187723822        5.79308018811273        7.53299845779071     
   2.23478899059632        5.62674041808060        3.16087618903477     
   6.04613823736899        5.76358537951821        6.95348043499810     
   4.39741493609461        3.78826032551049        3.08270396064742     
  9.308892031845223E-002   3.87941595140055        6.73257684460226     
   3.87219568844245        7.89147410818759        3.81048163863518     
  0.348971326416527        7.78002029941249        7.59412656597928     
  0.414062492329459        7.78270504864354        3.33454880579563     
   4.23376690463372        7.75908021892104        6.95100956779281     
   4.14552446718916        3.86317403912285        7.48192775021092     
  0.155718984398709        3.85948899689314        3.87894956822627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.123389376255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.130962462888106       0.437379416490723      -0.425120014065365     
  -1.74350089317404       0.360821222634843      -0.859972951668488     
 -6.321582664403816E-002  0.296263060786539      -0.399015149516961     
  0.121147488050974      -8.103761283231646E-002  0.298456288390885     
   2.16068004646839      -0.154097700063808       -2.17259883880287     
 -0.516079817742331      -1.786820082339691E-002 -0.375770561586188     
 -0.710741840366462       0.213855479192173       0.927041169187468     
   2.06135080518271        1.19813898446468       0.613005943520461     
 -0.292179522731177       0.611846529246602       0.661778005043228     
   2.04612319201937      -0.505784693406038        3.11698554026448     
  0.976563676113942       -1.28633286120025       -2.73744059401150     
  0.104900727806557       -3.46384632588339      -0.320441546566353     
   1.10923803860350      -0.634193478461323        1.73437272195615     
  0.872075348454048       -3.66399021229166        2.24100364838196     
  0.781594708755012       0.649611451505449      -0.383149582157352     
  0.249628528165320        1.44707856390472        1.71176980187234     
 -0.167101207441162      -0.878433764747450        1.20673605115518     
  0.459400788024549      -0.411313278201301       0.649522028026747     
  0.101133603450937       5.785724799889826E-002 -0.927855023472411     
 -0.888232102865654       -2.16477128677635      -0.292047303703655     
  -1.96247175507639       0.621954165323834      -0.609937919546621     
 -0.226408854091983        1.44946023449684       0.782646140691065     
  0.444891821936234       0.340085909964371      -0.378593601707590     
  -1.51854341922820       0.522780149990645      -0.137852561233912     
  0.504398577256438      -0.516608110710365       0.155526811518687     
  0.150191497759151      -8.034980877022568E-002  -1.96764400748019     
 -0.522538444696761       0.571988009699195      -2.001264998456190E-002
 -0.301182029793735      -0.418007393223648      -0.416390689992928     
 -6.508928449521471E-002 -0.509077921329217       0.775243992120666     
 -0.350597438038531       6.530534772361424E-002  6.230719302202305E-002
 -0.962562353594471      -0.211744392208237      -0.917843380072447     
  7.453651398164436E-002  0.784807604005357      -0.178596785342431     
 -5.109011305475311E-002   2.00014138727926      -4.384753422070004E-002
  0.324108038159623      -0.108927188643876       0.927857292953691     
  0.168587110675092      -0.517569362726268      -0.162569399950127     
 -0.520898702792057      -0.161062202743300       0.147259819554096     
  0.294553324069311       0.648686968904372      -0.936316918823400     
  -1.64695304066093        2.89367720090214        1.17583103579588     
 -0.166797776439848       0.537856558497437      -8.715794507975340E-002
 -0.193314901498718       7.100135697634777E-002  -2.43451562970537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4822139310409       -29.9735800692632       -21.8070781830244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.15980277917752       -18.3376466060628       -8.17844325863509     
**************************************************
     Configuration num.    619
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.308740600203185E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01637881649660       0.155324063777619      -7.976007528970097E-002
  3.350137307051444E-012   8.11040386718129      -0.306759617184927     
 -1.300017889059040E-011  7.673102573189138E-012   7.61066122564371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69748486640984        3.80745692527697        5.31369927817262     
   5.79602395197160        3.75993245459952        1.39377759247155     
   2.02743127684648        7.79105236305604        5.25465965688292     
   5.67187986526654        7.96220161843942        1.57393149451605     
   5.93024870406442        7.71609057848958        5.23636388338496     
   1.86225176939865        7.61719162061580        1.22800299039304     
   6.17976197736907        3.57078700757650        5.25578361692112     
   1.67710936698210        3.78036344352504        1.47412136261085     
   7.89782584709762        1.88826282142976        3.36094184183947     
   3.74332466245599        1.91769859592587        7.31570070950369     
   3.70555165499988        1.81083297960886        3.59818691445776     
   7.80471415017844        1.83852293866321        7.26666509786537     
   7.85957003205763        5.99316563981248        3.34500909775992     
   3.80149626588853        5.62993194655690        7.15144138796084     
   3.83237769320975        5.72101588517639        3.38610600346031     
   7.74506352834967        5.86200429674180        7.11551795691160     
   7.77321939615073        1.71554392638327        5.35144847689987     
   3.85837691153495        1.80788953480970        1.73559213041652     
   4.13746466745776        1.93236396432199        5.44319815122527     
   7.84856838445173        2.07353285956458        1.50212098872713     
   1.74862409687094        1.65691865761456        3.38839166266985     
   5.78808863419856        1.91585278387317        7.32920690458337     
   5.75996073286258        1.95223833840250        3.39757610704127     
   1.83877479743814        1.55269691013545        7.06577085490415     
   3.79766441744487        5.81730116558168        5.34768276090556     
   7.69280898339496        5.42107495703752        1.44053285868645     
  2.243469552664286E-003   6.12026792099196        5.34402273043185     
   4.26081051994583        5.62582173355101        1.45761413252614     
   5.87421364826600        5.95495659873151        3.31357349878555     
   1.70617272495324        5.92183152655471        7.12927519037612     
   1.83025675151722        5.83582696458344        3.09776873602921     
   5.73665855825657        5.25991402530585        6.97196131263154     
   3.40839729941419        3.67602921530201        3.51273218259514     
   7.97421952862692        3.89828120088913        6.79943694123453     
   3.80053161596079        7.78717441088391        3.52498258615648     
   7.27170212040495        7.76527979992900      -0.134864443416185     
   7.91328573600654        7.88629224903023        3.00269638834934     
   3.88921180266385        7.51344036909638      -0.174482000967542     
   3.20025845087062        3.70305053529114        7.28724847050031     
   7.93898352003868        3.98136473010139        3.72600379023317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.031407116312     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01366349894420       3.708843622906690E-002  3.877647918703717E-002
  0.205699364418410      -2.118624094031374E-003  0.707191250056038     
 -0.378028112674490      -0.376478749927871      -0.554074346870091     
 -0.393062573256322      -0.186305505158502       0.111613592134538     
 -0.581801231175940       0.600352089854533       0.208525080928784     
 -0.275801288455049       0.701575394791724       0.968299594067019     
  -1.79805413757832       0.511580331345758      -5.997969022021840E-002
 -7.423165200114340E-002  1.556961953076653E-003  0.853590336327282     
  -1.75460809750614      -0.777507307233122        1.60564019284324     
   1.81947706735012       -1.68354926129991       0.899991041584334     
   1.26822546529325      -0.751364346285596      -0.127262583191987     
 -0.267341842649982      -0.297453401372583      -0.426330895089163     
 -0.227214451277932       -1.33979439421614       -1.02565921125380     
  0.551663058913302      -0.407894263192082        1.23833369412154     
  0.541702905385481       0.364086218472355       0.377821184658713     
 -0.715614957888601      -0.293437845875549        1.03050568990042     
  0.215244578562967      -0.782393396011262      -0.965195700410732     
 -0.710016824432777      -0.444504730842643       -2.40770161653297     
  -1.18138794242029      -0.708960695914443       0.228033110304164     
  0.169276420925328       0.199937747703323       0.319836938642416     
   1.37651027314968      -0.349835037018276       0.546740000324143     
  7.232582850992408E-002  5.851991600152686E-002  0.162887875208261     
  0.640040367337452      -0.180248961900358      -0.106308501589165     
 -0.715213352745123      -0.492440535870497       0.537511439272040     
 -0.670848411336213      -0.461195779507062       -2.24234781433344     
  0.216547710304798       0.395610289483085      -0.293349456692187     
 -0.548405251116622       6.707576888403777E-002 -0.803965503054207     
  -1.78807195074165      -0.149538776465176       0.385277674054592     
  8.538397827180921E-002 -0.188031189332709        1.07143463537634     
  0.775157542359567       0.139105652930085       0.692394439840174     
  0.395718147243088      -0.146501383550499       7.008667017044774E-002
  0.462905813839467       0.602610086284809      -4.108136266038716E-003
  0.215528633667695        1.89361577379461      -0.345291438142695     
  0.234893397541511      -0.776263520491848        1.00349685102427     
  0.287778629889616       0.384106218545577      -0.421594667656981     
   1.19918855124587       0.540046976505437       -1.00572634491319     
 -0.253603645420267        1.44332094480429      -0.501779724353852     
  0.226011630114685        1.99533854281826      -0.694778358124825     
  0.586179548245312        1.47572180402780      -0.145970532065436     
 -0.225191653239952      -0.617330280346772      -0.926824477844538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0372554944265       -39.7678693791634        20.3656836686663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.4167137463157        26.4440408431739        7.90998064818834     
**************************************************
     Configuration num.    620
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.308740600203185E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01503598088821       0.153282502224842      -6.185671566094579E-002
  3.300889371693349E-012   8.10786731246962      -0.292920258134061     
 -1.308630136397011E-011  7.827542956416077E-012   7.62177399386432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69910454111098        3.79476477855860        5.34418585177234     
   5.81076495983265        3.76169297333052        1.41622463347148     
   2.03965737703621        7.79503431370975        5.25956862150470     
   5.66545361646153        7.95648154718599        1.59788934173218     
   5.90958305331047        7.73228185978353        5.27304187670183     
   1.85560542058569        7.64063710743088        1.27805343735360     
   6.16590056069956        3.58442467092642        5.25825462120452     
   1.66598420560618        3.77366563596633        1.49868653359950     
   7.89621410330230        1.85994947755790        3.40904608453802     
   3.74913166003418        1.89356436773269        7.33981565919804     
   3.67424743730140        1.80244841179327        3.64028853283807     
   7.81680912684804        1.84205526445571        7.29717912924580     
   7.86342145447067        6.00314219562314        3.37575426289979     
   3.78223984993485        5.62431458846579        7.18865288146005     
   3.83341086353384        5.71568450290089        3.40827447573899     
   7.72050488511795        5.87305349911818        7.19650061449546     
   7.79192834747564        1.74953163384202        5.39172924494019     
   3.83747411995699        1.83722114277910        1.75978528225623     
   4.12347790681508        1.92910916442212        5.47539555436729     
   7.82805999915816        2.13242172457168        1.50984522188044     
   1.78872510483482        1.64562853376049        3.37084788918918     
   5.79070084355359        1.90244198549134        7.28951318003494     
   5.74632697468631        1.91992916366757        3.43073974455935     
   1.83374072988279        1.54031277379267        7.07454139643290     
   3.79071238299587        5.81292246963707        5.42585554582502     
   7.66462341994529        5.39735063665549        1.54079991817253     
   7.98759768755162        6.26390421305723        5.28091465699031     
   4.22387824031204        5.63999750139488        1.49656410226298     
   5.94933352499270        5.90635224766860        3.30287521851147     
   1.70889549773489        5.88720912664477        7.17418810020521     
   1.85459520936267        5.84007959992610        3.17121137336935     
   5.71721646924026        5.26497102610090        7.03063634107387     
   3.40827914266148        3.66216484667868        3.54516176676189     
   7.90708864774697        3.90336401615047        6.83909536986835     
   3.78872601858851        7.68721037936273        3.55099643242342     
   7.31303951039491        7.72085501915234      -0.134946767500123     
   7.94875514431265        7.86819332078267        3.03855417559921     
   3.88506133285347        7.48228646288437      -0.161506395500637     
   3.18708023503545        3.70358551485509        7.30045957474471     
  2.277730457895282E-002   3.73829507166849        3.81722642002753     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.687806977126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.963057086047513       0.175203927870560       0.353501642624895     
 -3.789983689021307E-002 -0.115894953671641       0.596303385482419     
 -0.600397783296618      -0.565285464104532      -0.335892212394959     
 -0.304176397688159      -0.151475065896304       6.215471387709112E-003
 -0.409131734057969       0.481797574982645       0.192166715534986     
 -0.116223658691557       0.498487152904758       0.697219929093435     
  -1.54181841635861       0.577831605214332      -0.132005584320958     
  2.639296251715183E-002  3.497459261083297E-002  0.907610718484955     
  -1.17205390305566      -0.395686284419077        1.02126380007171     
   1.40863364479325      -0.919305796062995        1.07432049547109     
   2.07130890521784      -0.495658491736604      -0.490316076576878     
 -0.456927786125068      -0.133627711548541      -0.781106579642012     
  0.444132778988058       -2.10336303445053      -0.605123733697888     
  0.566689223045299       -1.03554052865273        2.20950418934943     
  0.582326422709041      -0.148797249819313       0.645168147465053     
  6.754557528051286E-002  -1.21825354361699       0.173566233667410     
  0.183379111232075       -1.04414135580793       -1.28605313935880     
 -0.521207538689739      -0.712590117137542       -2.34440969712715     
  -1.26837005869365      -0.927340108094294      -3.787473972010880E-002
  0.244641787384544      -0.218612748890255        1.13792155262660     
 -8.140557798567545E-002 -0.638116804796171       0.430471475030411     
  0.190392780369648      -5.641262287348939E-002  0.513124752747731     
  0.877300810439879      -0.243453873284313      -9.049990988263222E-002
 -0.542924940901897      -0.438180360544482       0.698293300770331     
 -0.501687565157335      -0.376614428132755       -3.64273753060403     
  0.568855437050471       0.475705090815926       -1.38000217694762     
 -0.425836177939157       0.157485235455263       0.215948021552654     
  -1.57903847392072      -0.331754340885244       0.434877539560932     
  -1.12422197512386      -0.105062842644847        1.26645581620955     
  0.295195641689919       0.300791053984564       0.753171390095833     
  0.185544246099422      -0.138150321931786      -0.133078696666408     
  0.431450349060358       0.584225308995968      -1.450768553957169E-002
  0.284711697857367        1.85173850606248      -0.215432224592189     
  0.422304577126163      -0.696559196671059       0.995937026281280     
  0.483208715314737        1.33820804652372      -0.432139885705211     
  0.565638235818132        1.37766275225476      -0.322011803870728     
 -0.315968454340569        1.62657640120253      -0.556066972695513     
  0.293802428039906        2.72191382035298      -0.501718822018240     
  0.752139089070784       0.887871991409653       5.197305138751963E-002
 -0.909582162615241       0.145607069291572       -1.09132994839776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.2278362375133       -34.0506617707539        23.5431499180322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.1991938767697        27.3189831962790        8.86006302188645     
**************************************************
     Configuration num.    621
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.308740600203185E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97176946413936       7.909419607915109E-002  0.100821758424511     
  2.946393763874700E-012   8.03960402210966      -9.433540849550437E-002
 -1.324962124434376E-011  7.812269477148132E-012   7.75407372120536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.75698578543702        3.71762014190462        5.73131224342390     
   5.88156880939439        3.65532623893536        1.73543028651833     
   2.02582861959852        7.65764884352358        5.43805140286887     
   5.55909460666187        7.82015553803459        1.87014399763726     
   5.73910011745071        7.81882412977382        5.72102569390321     
   1.84195717835756        7.79720018109094        1.81426475801054     
   5.96375274297446        3.73738597786804        5.40536855766787     
   1.63437749085930        3.69884983181514        1.81855869550894     
   7.78708268502508        1.57186776706235        3.84286983079779     
   3.75656083101847        1.58994833347723        7.62324314038365     
   3.64346773224525        1.70785229226255        3.83418034591440     
   7.79768171281818        1.72797839601888        7.62338937883718     
   7.86938861798588        5.82231062664082        3.74498640211690     
   3.66011075292066        5.57775341873420        7.66668934739652     
   3.79571917386157        5.52858269177810        3.71294588070786     
   7.56187796609414        5.78379720780713       9.000238627559637E-002
   7.96344107356274        1.37798465833410        5.78027028469833     
   3.68077444639038        1.64583727212971        1.88536315761043     
   3.45349553879905        1.46659981358137        5.71927288773404     
   7.75311541776481        2.06735053747557        1.82749545733628     
   1.77024788011916        1.24874538010085        3.64341564417290     
   5.78067658155146        1.77554888163514        7.40826529847084     
   5.82768236131121        1.57424303964362        3.84592570037392     
   1.78161298151478        1.32062135434753        7.70952284559963     
   3.62638253681764        5.60757509138196        5.75376356948499     
   7.78554977889583        5.44544470793004        1.97051407797217     
   7.64510133966996        6.04728872903190        5.72093944913398     
   3.60434552598336        5.61243240795693        1.78484775841924     
   5.67023580189871        5.41029377507406        3.84758122642462     
   1.62831167801044        5.79358677172523       0.164773392978082     
   1.74268323627875        5.77564521425463        3.73673806378814     
   5.65424769720042        5.53027658790293        7.61256853801969     
   3.67753909465791        3.55484598452935        3.79358072184508     
   7.78356473622943        3.71125302531531        7.51386736541996     
   3.96418390886725        7.92041648404994        3.57449854966530     
   7.71226688178929        7.93862985692345       0.123080709568725     
   7.66511321222866        7.64793255532476        3.25059061311802     
   3.98952701055661        7.80110439717442        7.45053157983745     
   3.56478840184139        3.56955832061598        7.57601823895314     
  5.534785381191452E-002   3.64221441789708        3.70631672659782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.606268465672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.442482154752257E-002  0.111904508128389       4.917676238304516E-002
 -0.339359590336388      -0.239793310730369       5.839865252747232E-003
  -1.02464286495050      -0.696423971920722        1.22712262241433     
  0.715171012698995       5.866834769642355E-002 -0.658743419895860     
  0.364306186363797      -0.385747566266834      -0.302162719505872     
 -0.120450978874460      -0.941934668076225       -1.52159405295836     
  2.494188184934242E-002 -0.440199351195294        1.45017348233139     
  0.536237312512980      -0.364801840437495      -0.435236590532201     
  0.509260951458328       0.943988997102264      -0.696661578353871     
 -0.828777418197477        2.33796170035786       0.679474948176130     
  0.874598029009037      -0.908654169176635      -0.916637961652116     
 -0.228379655797384      -0.771949245185092       0.926996963762624     
  -1.46360221299880       -1.16846438259371        2.23252196307635     
  0.190627607628795      -0.147023611859143      -0.509509519161538     
  -2.30323256617063       0.364896296499448       0.412344873814747     
   1.98417038593463       0.913550693104246       -2.21221994810583     
 -0.264429755159089       0.508371508356643       -1.40370001067715     
  0.658443491215971       0.376901946622734       -1.27480990763477     
  0.667399025672440        1.23819039850214       0.155157171068551     
 -0.305007250578687      -0.393927727772183       0.552626170111021     
 -0.228153302393760       0.987440160113752       0.657439860219417     
 -0.303831338410735       0.392142816465474       0.193342924025576     
 -0.811995021903307       0.879122218494606       0.278442478525278     
  0.383971198876837       0.689354342148845       0.177046967363310     
 -1.498494031859336E-002  0.253659237440283       -1.48230025848180     
  -1.23087881149362      -0.507556946243932       -2.01702289706323     
  9.246825218692477E-002 -3.952094248806162E-002  0.372182905892362     
  0.919622270290977       0.424115402498424        1.36821252520585     
   1.79390945358876       0.779016191153136      -0.925233758272584     
  0.556851928483539      -0.199691373040598      -0.793344940848325     
   1.37820991621654       0.371258488517993       0.277308524765367     
 -0.412340092174341       5.661770510525911E-002  0.164433455832197     
  0.158954888616294        2.63091870202173       0.249670190305775     
  0.128572700371771       0.956118387183914      -0.272399713257953     
 -0.136062698833173       -3.82258593736828       0.722312615735633     
 -0.949234169764956       -2.73754716376446       0.810204835777870     
 -0.397323376316829        1.37406315791943       0.236473860226412     
  0.278999009745177       -3.27442419212118       0.641942374747952     
 -0.380369913987181        1.03834474280938       0.140933267192352     
 -0.377855378017533      -0.648841143121296        1.43049134816602     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1667311399545       -22.0317226940264       -5.81149106969209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.04787112748885        2.93056615742251       -10.4365457374110     
**************************************************
     Configuration num.    622
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.308740600203185E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83202847162093       0.137999227782347      -5.942121035592952E-002
  4.056329442026620E-012   8.03114318050537      -0.359693054468776     
 -1.415176167123561E-011  7.171982420965302E-012   7.67905799825875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67949820463629        3.63909676852285        6.28565562681545     
   5.58206554041233        3.88005579839700        2.04062200411078     
   1.70613661538056        7.54244599018341        5.79195483528945     
   5.29628587826460        7.60934264608916        1.91740446500021     
   5.54220151714773        7.67476508434927        5.73191995618159     
   1.42984392855279        7.46814145434501        1.89529894142625     
   5.66734891750722        3.55305396197761        6.01559772359830     
   1.44418703892309        3.53636784502963        2.37594731875268     
   7.39053794156358        1.63203909960235        3.91821776120378     
   3.72465163702061        1.77233171971412       0.311590966681959     
   3.54653177080267        1.77180208281969        4.12234746858523     
   7.57649377280096        1.65469190084046       0.187948117953674     
   7.38618582540028        5.69758894129620        4.04253795651811     
   3.64507021332354        5.88113314340720       6.204413955949814E-002
   3.55578238365636        5.71425513668501        3.85560181001743     
   7.50185042665690        5.83535538743548       0.145704981248749     
   7.49116200823460        1.73890744480546        5.81862156261198     
   3.67028224641720        2.30679967924165        2.21855915743374     
   3.73786618397083        1.52527444559252        6.09843656974299     
   7.49746818319642        1.63169723747021        2.07832997166962     
   1.65385942345117        1.60361461448575        3.99064590758172     
   5.53902357105336        1.89724561319423       0.143766478317881     
   5.39477526997131        2.10679743015585        3.74855948364608     
   1.62443281069878        1.80127798268090       0.247757527826012     
   3.31214268290790        5.98771047098265        5.78171736482435     
   7.47354188794697        5.55318082782090        2.03848922337540     
   7.48550093560735        6.37605582412428        5.77653623136155     
   3.66126052236599        5.89872932146589        2.01358357674105     
   5.43761766501129        5.44387506951615        4.14274825514472     
   1.73156610214463        5.43083008096329       0.435221563641687     
   1.42196245411752        5.84577574814751        3.77869562784067     
   5.59547251670494        6.10943334415630       1.577190287126591E-002
   3.16103318121840        3.83044602807154        4.07525311069376     
   7.63104623776001        3.72999631281291      -9.214599641787696E-002
   3.58645662079244        7.64805244042143        3.64475580514119     
   7.70192541567877        7.82711584145566      -0.150541397436046     
   7.12053754751515        7.71929399612908        3.62169870087877     
   3.32079996373083        7.78266950959264       0.364746294268688     
   3.88480719485968        3.85924269449581      -0.107473447271237     
   7.53544839303935        3.75551898753251        4.12388491426565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.593568575587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.548441361528106       6.682113173051996E-002  -1.15666239453733     
 -0.217775877948877      -0.390548735718762      -0.241036923686184     
 -0.896324990991244        1.84417407343711      -0.409087759166595     
  0.971797406346361        1.44482066956553       0.454748627832258     
 -0.413682828692513       0.576657634622119      -0.291793804578300     
  0.389469178716983       0.365186246092968       0.901241838445713     
  0.133041733231558       0.402692825365809      -0.881074356361110     
  0.241795223028745       0.463550612831987      -0.829861834982116     
  6.705435051324193E-002   1.29118766137036        2.15241206332149     
  -3.17270233082227       0.229280472738709        1.17283147639142     
 -0.131714620916998      -7.657372004992147E-002  0.175711731854805     
  -1.36671642752755        2.47201737781220      -0.491561256578874     
  3.913014631865389E-002   1.10029600593874       -2.18673131324119     
 -0.755245879690805       -1.92098138539623       0.346833588200922     
  -1.35685710723207      -0.793546230685708        2.01797857268033     
   1.04777662078198      -3.274558371961514E-002  -2.06093338870870     
 -0.186210491894013      -0.683660778929905        1.40871847636161     
 -0.914827994351959      -0.909413830152627       -1.62407593987990     
 -0.577011375250562      -0.493130478958940       -1.53506975075231     
  2.598106470383451E-002  0.477112113488046       -1.26254692657043     
  -1.32376037379933      -0.668517989931634      -1.146412580057365E-002
   3.04186891019392      -0.994299419750671       0.487834348899269     
   2.13677106749854      -0.689573974040250        1.08068402517660     
   1.30605526866402      -0.247515467768710       7.452420069695707E-002
   1.22025540744221      -0.862313247336211       0.881750165869507     
 -0.887818340053750      -0.501733085156478       0.283165490668760     
  0.690728163799212       -2.15994956151351        1.26283720410543     
  0.518879956716019       -1.75804438632168       -1.37340059917026     
  5.085731024240515E-002  0.159149671509578      -6.791159153739491E-002
 -0.869523437321220       0.278148191748376      -0.904347488462281     
   1.71349748317497       0.248982321733366       0.471088151005386     
 -0.633298663165479      -0.324134122867794      -0.356201805083531     
  0.243957313518521      -0.941202158729298       0.829857911550157     
  -1.42113376302713        1.13762397336119       0.781266325958826     
  0.302569098270591        2.46545350354547       0.645301507747394     
  0.155410736386032       -1.57675814730781       0.740545643687084     
 -0.440025828967602      -4.339413214377762E-002 -0.215256720564097     
  0.436982139544018        1.54077922970399      -0.812600997432200     
 -6.589590671630524E-002 -0.115307700948590       0.373620962069685     
  0.315829488780284      -0.356223727573667       0.185752470504653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8759434553918       -6.89816429269907        36.2597865845670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5262731826813        29.0701427184039        2.94805191922181     
**************************************************
     Configuration num.    623
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.338690863157253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83843110832256       0.138515684656364      -6.617478660808561E-002
  4.058689794631625E-012   8.01925767827893      -0.364268306444527     
 -1.417490102836965E-011  7.173081840104833E-012   7.69170010152162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68627528455313        3.62566103418981        6.29852272831874     
   5.58293725456332        3.85367691330644        2.02704453951375     
   1.71458928533231        7.52825681330431        5.79435322171368     
   5.31301350918242        7.58025967332763        1.92539910777145     
   5.51144480343253        7.67002923215158        5.71043207986066     
   1.41366458804256        7.42694851151941        1.89912075000904     
   5.69557572089809        3.57025928405776        6.05641224558202     
   1.46700825304951        3.53651988462671        2.39055884501922     
   7.38056605424548        1.62928771846642        3.93003324392908     
   3.74119267099835        1.75760873852754       0.333809598108510     
   3.53560757685859        1.76462199530674        4.13490020288652     
   7.58576010510655        1.65522528086542       0.180363106514158     
   7.38606826608901        5.68786825185717        4.03346602813218     
   3.64914067546525        5.87708253772486       5.170762461549833E-002
   3.55559099958177        5.74873788308594        3.85627085983756     
   7.49201228563727        5.85210515749051       0.153258099421160     
   7.48064004643904        1.72282734697717        5.87159238293214     
   3.67828328673725        2.32232436898614        2.18984010079783     
   3.81016701089443        1.45701362913473        6.10738317768583     
   7.53337705411701        1.63426044730380        2.04775495702036     
   1.63189229150792        1.62065367841265        4.00568877196943     
   5.58266351966841        2.00837623621393       0.169229931023489     
   5.37104652950017        2.03631798653073        3.75542755578439     
   1.66811600686153        1.70048357145818       0.333620965991250     
   3.29055094397159        6.01778200724356        5.79294383689065     
   7.45422214507194        5.53071288027619        2.04173958768842     
   7.49500340490249        6.43702010051373        5.78762868688421     
   3.64405682050602        5.84055911488975        2.03324527003520     
   5.38532452945526        5.42418098813885        4.12285185292718     
   1.69379282535662        5.44316452976183       0.430929169952712     
   1.45393681008752        5.88537868104824        3.81466662092733     
   5.64726625013433        6.12143638706932      -1.031257741650856E-002
   3.13277326430691        3.89542524796097        4.12310937606945     
   7.64565725558138        3.73839947343933      -7.925085937481934E-002
   3.62639835630109        7.68052049143398        3.66204784662528     
   7.70122853480856        7.76222293110334      -0.195343664217092     
   7.12955266995164        7.68214743261490        3.68515344703566     
   3.33579951409558        7.77409615333907       0.372902665432234     
   3.89333299377255        3.87262837998829      -0.116350877627732     
   7.47214381634983        3.78523452854427        4.13326408959269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.302393002334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589129642101033      -4.830608993137231E-003 -0.814696702462973     
 -0.205490931863959      -0.373741303742145      -9.505012857668826E-002
  -1.22168412860381        2.27406228827472      -0.260979637344359     
  0.824654697922136        1.33779403263823       0.409497115837152     
 -0.242470809653242       0.455926681598407      -0.201288863386444     
  0.514638119381270       0.698976981859663       0.706020428010454     
 -5.990952478288664E-002  0.418854670520481       -1.11439847610567     
  0.118996842791287       0.437968097297106      -0.897525791905223     
  0.255265508320940       0.964384906701844        1.90465950606582     
  -2.36214656000043       0.204514690277141       0.460143748144888     
 -0.127985340712949      -6.722742137571622E-002  2.088652202441036E-003
 -0.830270001733488        1.51037636557507      -0.718232184777786     
  0.117184718586343        1.84427454062032       -1.29663115293990     
 -0.622571099033622       -1.70800178440585       0.645897010600689     
  -2.08154456025340      -0.924568200399957        2.44211560636581     
   1.79349664186111      -0.461857890489772       -2.19266866016529     
 -9.518067863136062E-002 -0.475129706158961       0.495658361382403     
  -1.04955154177667      -0.741472725561410      -0.660311509472236     
 -0.934881173334236      -8.033538597061674E-002  -1.10066311482487     
 -0.261359865793558       0.330256564888809       0.258190887322829     
  -1.06094415416001      -0.508948423570861       0.129560781358288     
   2.09289996925805       -1.22350074847189       0.667308078232380     
   2.34954839766438      -0.402631680983609       0.844919526387986     
  0.726129313272455       0.207431533400930      -0.414195556889058     
   1.69854091334703       -1.18256345503656       0.881817668700889     
 -0.695061636139366      -0.379634880309710       0.254000731839204     
  0.545769330581906       -3.09159670969739       0.327253054168002     
  0.615423192980968       -1.34973806901060       -2.07304883044847     
   1.34546418807216       0.177611609183125       0.117653842835206     
 -0.220821828040062       0.191421061036813      -0.911446026842886     
  0.822482274754926       3.454903435256414E-002  0.329454656283016     
  -2.16394402109240      -0.438515127634811      -0.256397467187278     
  0.307917319305468       -1.62398157681750       0.592334178280481     
  -1.16999530394126       0.763994403654631       0.764947410185625     
  0.270943551427282        2.19078122035272       0.378746536631769     
  0.122052464746042       0.387894994511463        1.33628818834349     
 -0.507527653630234       0.586561871712205      -0.805720720722358     
  0.570940308073614        1.32015921814463      -0.605698288599471     
 -0.250785053193966      -0.207067240561330       0.306324111279913     
  0.486426130950040       -1.08963525291281       0.164362440531201     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.4093962640485       -3.69741986564913        31.2970988655010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9163523682501        27.8014905164106        4.92327711891851     
**************************************************
     Configuration num.    624
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.338690863157253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84402075453194       0.134093248979839      -7.294542919320916E-002
  4.061502379583609E-012   8.00652979748957      -0.367174881660149     
 -1.419859525710192E-011  7.185343050372979E-012   7.70395000084590     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69525413636604        3.61221160462508        6.30794296728541     
   5.58422636804885        3.82209478009517        2.01556779024944     
   1.72155563104548        7.51964349067180        5.79894320981799     
   5.33261313973104        7.55359293921194        1.93647109943257     
   5.47961267343803        7.66337904464014        5.68690850277612     
   1.39768115895864        7.38430722174329        1.90486807313554     
   5.72014823312199        3.58470314839203        6.09291705358541     
   1.49074620256698        3.53682747797936        2.40385841881929     
   7.37307750206235        1.62375594176507        3.94944320122644     
   3.74869260054377        1.74041130683824       0.355643033647292     
   3.52330414234332        1.75580872606988        4.14701203751093     
   7.59292382145480        1.65403752775156       0.171763262701666     
   7.38541591705435        5.67561205022305        4.02049383267336     
   3.65069596423266        5.86400020854897       4.398817031558844E-002
   3.55161835525679        5.77705591160713        3.86532068975909     
   7.48620255705517        5.86042921837110       0.154574807161212     
   7.46241965689245        1.69241329122904        5.93540212115173     
   3.66999596833553        2.31950537091582        2.14907745419932     
   3.86344547287376        1.38296638241366        6.10079146726726     
   7.56816987781584        1.63723733212808        2.02342605851725     
   1.59502578097119        1.62187407870022        4.02616860272506     
   5.65255246550820        2.09456425763248       0.206342638731175     
   5.38150682759483        1.95679941446254        3.77722886651605     
   1.72249017413629        1.60398562562600       0.411071809255882     
   3.29084779486500        6.02940528042534        5.82144990895426     
   7.42373484146792        5.50174648099485        2.05344024455511     
   7.51444542510373        6.45699272046175        5.80478649401423     
   3.63497292145192        5.76144385417471        2.02497668231093     
   5.35121815561782        5.40846397045467        4.10605297645569     
   1.65316993511083        5.46120153143946       0.414030211924469     
   1.48972607439125        5.92279889573179        3.85578860480166     
   5.66462569024164        6.12608773208748      -4.168422901791581E-002
   3.10762148976004        3.93496290245349        4.18204812561430     
   7.64126625420407        3.75008001847171      -5.170511528494212E-002
   3.66615027086370        7.73454798536108        3.68572987651911     
   7.69959185072203        7.70292219707431      -0.222710757054912     
   7.13624842419970        7.65079248219305        3.74155372105913     
   3.35366599396106        7.77992184483226       0.370414927259148     
   3.90125492524670        3.87441281516024      -0.117763283179084     
   7.41293464366587        3.79550424785540        4.14843699113947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.995705177702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442158988397868      -3.473922449207295E-003 -0.537580336375712     
 -0.145035384648200      -0.284714663800222       0.158126873477132     
  -1.41168407196138        2.51175005834333      -0.119382493687166     
  0.692282547933518        1.19718968582974       0.340227620920951     
  0.222182206546591       0.116090595738219      -9.894674533554020E-002
  0.609692211792415        1.05308900261966       0.578021136716191     
 -0.204567482410838       0.431143990110055       -1.31314393826979     
 -5.278522158624773E-002  0.399473081665162      -0.899255794356514     
  0.529464240869570       0.823185343433354        1.62838819708357     
  -1.16630494878703       0.253341053078533      -0.643910784472830     
  3.411374866101037E-002  5.088080250037121E-002 -0.344794456995877     
 -0.236345386214259       0.903101187037735      -0.568443174284124     
  0.341969928335227        2.39336735170592      -0.541760238445645     
 -0.578504248759102       -1.29374082565210       0.908901400641267     
  -2.59747413046450      -0.761564444013147        2.04006375721942     
   1.93457793268689       -1.13276822281122       -2.09470518403397     
  1.407197321148364E-002 -0.259568798167846      -0.566738695326889     
 -0.891645807030540      -0.480214156950152       0.660729040406565     
  -1.24857777536157       0.653008995971050      -0.329738276789247     
 -0.424570015843599       0.206183070209645        1.52965372074922     
 -0.611350250240339      -0.361119577119715       0.291892035283977     
  0.455330611117713       -1.60880077030608       0.646916202006665     
   1.84252425939587      -0.155761977649972       0.565867658922879     
 -8.368512472551319E-002  0.527518280545251      -0.837553058631527     
   1.89262101985840       -1.26788219368549       0.561072888448497     
 -0.476484848099212      -0.187459260173364      -6.803112096534930E-002
  0.274574022138163       -3.63661440868872      -0.258608204369651     
  0.603863596516395      -0.840115109252524       -1.60267066831447     
   2.17720254034334       8.701161717305056E-002  0.279143635359052     
  0.324473283135454       3.971775828756511E-002 -0.826562568538386     
  8.828510143306229E-002 -0.135503036447024       0.104719490497285     
  -2.81696151973347      -0.531694097121018      -0.173036484039621     
  0.421615716953746       -1.87885795638765       0.344609996941524     
 -0.715467344614313       0.375490828089652       0.586922406931274     
  0.174286331619398        1.08002381980577       1.553000711300819E-002
  0.175233832967997        2.11335068396844        1.75602617111500     
 -0.499289583550325       0.950686100495778       -1.22515132124017     
  0.699759966947703       0.593215517908950      -0.354720661028955     
 -0.409726914238176      -0.296108271587331       0.223494776200750     
  0.623883606112029       -1.64073748021735       0.184065786576190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9566817903141       -2.25989838457667        27.8039210504480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.6482922745284        28.2626464758790        7.95141743209221     
**************************************************
     Configuration num.    625
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.338690863157253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84467507200937       0.133350257710055      -7.364857492058664E-002
  4.061434568112697E-012   8.00523779890808      -0.367349344617440     
 -1.420153069433200E-011  7.187383027888556E-012   7.70522984068941     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69628767408402        3.61088262218131        6.30879967707695     
   5.58446452614889        3.81866316060271        2.01461646889923     
   1.72206754356473        7.51921424757691        5.79947449003784     
   5.33471972841422        7.55102192779648        1.93767865613138     
   5.47653138579633        7.66250937974518        5.68459439342527     
   1.39602453578581        7.37994057379592        1.90564321013253     
   5.72269779409754        3.58611813009460        6.09654283236638     
   1.49344632148719        3.53677215122345        2.40508712196444     
   7.37264054008802        1.62310080378718        3.95162084768378     
   3.74916341427951        1.73852205084274       0.357689559763788     
   3.52226297446048        1.75469576230302        4.14829026732863     
   7.59379225050769        1.65390170752312       0.170767139660329     
   7.38550119362679        5.67445390575494        4.01916415046249     
   3.65078099739319        5.86214747063286       4.343935785896476E-002
   3.55113412050816        5.77954262499976        3.86675655044279     
   7.48594222047135        5.86061778396483       0.154492053487459     
   7.46069684882805        1.68900014188797        5.94172122958008     
   3.66820583896331        2.31912413520047        2.14546774672761     
   3.86780467721189        1.37590412673575        6.09967731310895     
   7.57150199805326        1.63721273392112        2.02216119697079     
   1.59070350141262        1.62148709671997        4.02842969780419     
   5.65982912423046        2.10175214270530       0.210308728403516     
   5.38437865011819        1.94793160819723        3.78039671143617     
   1.72843321858937        1.59462565158751       0.418375248989917     
   3.29248981248266        6.02954877723615        5.82471406366432     
   7.42029715669594        5.49855018770494        2.05509319049410     
   7.51695603630008        6.45646180342617        5.80654576645617     
   3.63448821148211        5.75291852373453        2.02254152757078     
   5.34935836402681        5.40733967545637        4.10442507776810     
   1.64909400811929        5.46323551465068       0.411535811495288     
   1.49335950672920        5.92608348135883        3.85999657325655     
   5.66419260967214        6.12596030224511      -4.494111784432295E-002
   3.10567068897621        3.93678487508891        4.18818568315021     
   7.64024144561028        3.75088986522464      -4.823902106335257E-002
   3.67023902816209        7.74061661620195        3.68830922073826     
   7.69981444436366        7.69802843916260      -0.224108817426914     
   7.13679265594858        7.64815109762348        3.74643845674513     
   3.35572320201683        7.78085285818122       0.370065999773039     
   3.90200150443210        3.87424964546294      -0.117691875258661     
   7.40757888646205        3.79522386963076        4.15031296745601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.967417512016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.424132708215959       3.952904493557664E-003 -0.507193466050409     
 -0.141126591270646      -0.266696218796835       0.178744504289048     
  -1.41366639564938        2.50970500063124      -9.426687669856877E-002
  0.677066406697226        1.17247667282172       0.320152703563179     
  0.280282340475717       7.099332266741298E-002 -7.768577444699806E-002
  0.619863292191123        1.08029193101916       0.556858784503534     
 -0.217630311341870       0.436491003329613       -1.31953483024860     
 -7.194547948726174E-002  0.400215365225448      -0.905139326645826     
  0.557343427378133       0.818625541867671        1.60166276261601     
  -1.06249048524914       0.263350349883858      -0.752361914563696     
  5.300266137142050E-002  8.829111284203556E-002 -0.387783304410462     
 -0.180752228490834       0.867184217083340      -0.506829142219162     
  0.360919373999584        2.41647783443642      -0.473223906226538     
 -0.575820695537973       -1.24585348705572       0.924688326037561     
  -2.61518065511401      -0.765872719792534        1.97225069277629     
   1.90753176208256       -1.20555664716394       -2.08373562169147     
  2.368707854368954E-002 -0.240854689444335      -0.670348401335746     
 -0.860840214521911      -0.456291606553000       0.789205519940841     
  -1.28006774716961       0.731884772379798      -0.251552201493179     
 -0.430808036542024       0.196071115476176        1.60610316468035     
 -0.548770198077181      -0.353612213068278       0.313866098560011     
  0.302482926631289       -1.64994990770471       0.633332783360620     
   1.75668857466092      -0.134342729288905       0.543890635520870     
 -0.175651138265095       0.550658912629541      -0.873456534433504     
   1.88293390376318       -1.25239161920059       0.515039548933940     
 -0.452051706255464      -0.164356284954877      -0.108977382120747     
  0.243490059624357       -3.66085334092115      -0.291051039756765     
  0.599022766429036      -0.786490183307502       -1.49560955883567     
   2.22141323570921       7.957720206263476E-002  0.287563188030114     
  0.371628546970568       2.248258323963661E-002 -0.811074125931185     
  2.923457718264661E-002 -0.142878323148208       7.903905095986115E-002
  -2.81862754388641      -0.533022101182131      -0.166003586738125     
  0.436762856220891       -1.86694632577346       0.320844956543971     
 -0.664227302029254       0.340294717598140       0.562409133133096     
  0.153457768658603       0.928520018102319      -2.447445553494607E-002
  0.179202696617878        2.24974044679731        1.77696174773345     
 -0.489693087154455       0.971933505183992       -1.25108740154349     
  0.712134184277383       0.504328053401742      -0.330240052002957     
 -0.421983468337055      -0.310500926077872       0.213877688099524     
  0.633909379481330       -1.67180421243678       0.185080081139655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9035481830669       -2.29854070878896        27.3770476259988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9425942790673        28.3502885456040        8.17720112071956     
**************************************************
     Configuration num.    626
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.485540262478624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84936490076137       0.123026596835468      -8.043507568438603E-002
  4.041089779334107E-012   7.99225440221838      -0.369176077281340     
 -1.426555861645941E-011  7.236351914751726E-012   7.71847414065258     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70526479655921        3.59607140117338        6.31701580398075     
   5.58545051746863        3.78141425866638        2.00656906778021     
   1.72401016146610        7.51900846030377        5.80435491886475     
   5.35490885482458        7.52501801688176        1.95043702070486     
   5.44600013950803        7.65044852902589        5.66284289478271     
   1.37846250117918        7.33747860319121        1.91486884096450     
   5.74513719752636        3.59817528729307        6.13274340097004     
   1.51865310242073        3.53541748672172        2.41639708378981     
   7.36819940140469        1.61511352215974        3.97844124978835     
   3.75069953734977        1.71867788355803       0.376971598388344     
   3.51152817874305        1.74416091802104        4.15925868656152     
   7.60225200101898        1.65095110399064       0.160428706964477     
   7.38396678263209        5.66297727846974        4.00786342219450     
   3.64901126770082        5.84203611162038       3.985164280387244E-002
   3.54149748198407        5.80253943084108        3.88453762428747     
   7.48458080987488        5.85698726165312       0.150074067498249     
   7.44357368794082        1.64799473502047        5.99722052355845     
   3.64620858942687        2.31023759546372        2.11832698887051     
   3.89857174260085        1.31232215970671        6.08807681563569     
   7.60128802318536        1.63308789791921        2.02601667254042     
   1.54552645707626        1.61607291527526        4.05285743506575     
   5.73028190414547        2.15707928302023       0.251565045687138     
   5.42220129902685        1.85872340963197        3.82004657638056     
   1.78720292953422        1.50725756131346       0.482872151113678     
   3.32012324214721        6.02065272260915        5.86038903656933     
   7.38011287537143        5.46666573753799        2.07116437359459     
   7.54234626836729        6.41822673164488        5.82161296497905     
   3.63219188017045        5.65973091186932        1.98938030135572     
   5.34909255185837        5.39738384364893        4.09258111382990     
   1.60980860151659        5.48497772642479       0.376789187956880     
   1.52504723692233        5.96358309301051        3.90124748741600     
   5.63769881471960        6.12031628348011      -7.702942138926322E-002
   3.08802190889758        3.93540854820208        4.25298309621684     
   7.62571133273001        3.75641758047329      -9.687556402311467E-003
   3.71111043645410        7.80027397923001        3.71584221414051     
   7.69965038731036        7.66654243323601      -0.226530560798230     
   7.13552933742261        7.62720974404875        3.78346719045774     
   3.37821671129551        7.78878516496660       0.364021344827913     
   3.90425896604306        3.87064789755082      -0.115445545059531     
   7.36049356735571        3.77443321046652        4.17287892332908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.722485393097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252923901566549       6.117085907792618E-002 -0.331418957671639     
 -0.112837165453787      -4.678332170821107E-002  0.560894486234225     
  -1.28950238707278        2.32343420375873       8.983829895193096E-002
  0.538635517110025       0.978330431740834       0.229588540369666     
  0.927253613356568      -0.400077336263572       7.121866821176372E-002
  0.738332725528015        1.39660251967800       0.466697150984048     
 -0.388595462486563       0.465079443806510       -1.46825337956257     
 -0.249980398688738       0.374753574672709      -0.824775296245197     
  0.864091720592436       0.849866567607166        1.42070882970647     
 -0.158098231409620       0.399529656763872       -1.66246703510943     
  0.266014191422771       0.662869296475323      -0.709439737521302     
  0.336238864770760       0.620488673729547       0.410156770436675     
  0.483691751232693        2.29441523200755       8.824162003678937E-002
 -0.565446807582563      -0.801890934849619       0.996709009198218     
  -2.26535223237075       -1.02587020474319        1.19382731358846     
   1.20122998533735       -1.67889201017523       -2.00637160444309     
  0.101320601144419      -6.450307525337168E-002  -1.55913248887105     
 -0.501635058279551      -0.218551308881774        1.89415249021032     
  -1.62245702264571        1.53136785643732       0.522936498132574     
 -0.419975429918694       0.125641450022266        1.81722189544483     
  9.759564622862374E-002 -0.298825262485845       0.480785669594135     
  -1.08478918407049       -2.05285979396594       0.375492568243030     
  0.736382716490549       0.164139507909378       0.293331119881857     
  -1.15792423793035       0.784381352878031       -1.16989320191387     
   1.56248562797284      -0.935246832149556      -6.882064649635632E-002
 -0.169551026506759       9.400201694904170E-002 -0.530124355017883     
 -2.670000946087894E-002  -3.53317798292507      -0.320804289827126     
  0.474238358461503      -0.216708855413568      -0.139584428649672     
   2.10920231057804       5.885433604308721E-002  0.299013495686090     
  0.760533870394493      -0.153960760856848      -0.610761127215204     
 -0.430425111114836      -0.284785801408405      -0.165782324780144     
  -2.18342713659404      -0.590098270402098      -3.476924117204118E-002
  0.553658941346546       -1.56580427927572       2.406993242397847E-002
 -0.159945756077448       6.438167062805929E-002  0.307414588569768     
 -8.595619860534071E-002 -0.716037160767057      -0.480972369473828     
  0.111847663650712        2.95173956519543        1.75811708287256     
 -0.339131787815362       0.942689224016528       -1.38511961954114     
  0.834854729555601      -0.441130058503660      -9.427555789578797E-002
 -0.506441333857662      -0.485574318725827       0.119108024564668     
  0.769099950598689       -1.64101932911458       0.140561878729397     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9691073122975      -0.710837112783869        25.4995153959519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8496551723332        31.0147638868852        10.5472261592556     
**************************************************
     Configuration num.    627
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.485540262478624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92791171041605      -5.677398616710946E-003 -8.018576477434415E-002
  3.779869961243076E-012   7.89655353954445      -0.260885085150985     
 -1.471331877163699E-011  7.453315504013731E-012   7.90831013403673     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.75844052781757        3.50425988053091        6.47009174469169     
   5.62324948092411        3.44855802770179        2.21269177523351     
   1.60810196488713        7.72331212079636        6.11754095887932     
   5.66023364005004        7.38403421930002        2.22351167426271     
   5.40560241138893        7.56806733506904        5.77090979373949     
   1.36903270117878        7.21052263357974        2.17714021956444     
   5.85743191601728        3.79483210433877        6.45400543433553     
   1.63513052852743        3.56697592709415        2.50531399786323     
   7.51925594145829        1.62992518911446        4.43319685909611     
   3.67119523167343        1.55705614096633       0.483090908383504     
   3.49719331262084        1.75344629484999        4.36559101855327     
   7.69811498432813        1.66963156410657       0.409268570083497     
   7.46401958018107        5.59683038419687        4.16576086827963     
   3.56299996692727        5.54943842089699       0.253101515056046     
   3.44516365729396        5.67662454223783        4.26939772972575     
   7.54613215507693        5.63459016717887       5.528932263380743E-002
   7.41672685996773        1.31246395565075        6.44903164969223     
   3.54929303117954        1.89013481468349        2.29765137528414     
   3.33330752779873        1.53766732955839        6.42558009443145     
   7.68242168272718        1.77149463311852        2.39557973036918     
   1.55671173573086        1.35166942332308        4.74016344742115     
   5.59709490416122        1.34640822280305       0.409334474591145     
   5.46097702204858        1.58716718440924        4.33213645917975     
   1.66361961654535        1.46704054937491       0.312921250027402     
   3.61591358970800        5.94122553052817        6.27134106785921     
   7.31355594470075        5.66218000875174        2.10683987086096     
   7.75882605521468        5.05216286743263        6.06796297559028     
   3.52229549993619        5.18762575707101        2.37113180201523     
   5.40406238462857        5.49718958781093        4.32037964820775     
   1.68836736582999        5.74775059488651      -7.639179686445676E-004
   1.47643386380390        5.86123991918847        4.16376908754336     
   5.67750356288970        5.59012454712398      -7.998271715464703E-002
   3.31388858996299        3.66510176683101        4.52681030274067     
   7.73567994514392        3.58724065130547       0.428382871649680     
   3.61355350725543        7.58158992261351        3.73235804505301     
   7.46369092667804        7.49430054507911       0.444539968246730     
   7.46451464221264        7.55210295968847        3.88853670411220     
   3.84813873484927        7.48538434657404       0.596524171991951     
   3.66143815465045        3.51417878562113       0.100864618782437     
   7.57856435769376        3.63429053293770        4.32242942666689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.261033446473     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.282178426249537       0.132638408903789      -0.270445666878751     
  0.115863250205069       0.415758125870080       0.578604991663685     
 -0.189915147507773       -1.74132657621985       0.768401455698333     
 -0.720394565979840       0.706144217111391      -0.609830451453198     
  0.276220558230428       0.645305591341372        1.10701741615016     
  0.915700424456228        1.35552298653675      -5.249054316904520E-002
  -1.56546452619643       -2.22150538197229       -1.68821166844000     
 -0.428759887325584      -2.888768540833029E-002 -9.163400884362354E-002
  9.683272185416258E-002 -4.078469431477010E-002 -0.873893033513515     
 -0.183732835098112      -0.947569344690407       -1.40435112279249     
  1.360455394152886E-002  -1.70851769415783      -0.139802368404081     
  -1.62965161043178       -2.70054364854957       0.782092146498780     
  0.292901878730463       -1.19028427774308       0.411295862321617     
   1.48761635797225       0.950596754971975       0.659574330367358     
  0.133575249702081       -1.13561091830261       3.422066450882585E-002
   2.15219238511920      -0.607260331751030        1.13176436579887     
  1.287053688415843E-002  0.662425846212491       -1.54363759409244     
 -0.259768037584645       0.630451535257182        2.29064520153205     
   1.52261467828091      -0.703256256076206       -1.04433503773970     
  4.329533349742937E-002 -2.428204642888609E-002  0.436375128410920     
 -0.300647429333988        1.78003480441843       -1.62889417601993     
  0.410732346888127        1.32886394657577       0.120425742674055     
  0.622058528636482       0.527049868617272      -2.644855413599296E-002
  2.668812841294687E-003  0.233089420915480       0.804461287297080     
 -0.323031680021229       2.333240939181307E-002  -1.35778738708538     
  0.283150640717946       -1.04969228837434       0.571111582959604     
 -0.236125776664306        2.15099434774499        1.07492371439006     
 -5.826174417528302E-002  3.112062916327116E-002  -1.43449747670517     
   1.21879268155493       1.435232473704118E-002 -7.506833825578954E-002
  -1.16833536353653      -0.311356299111661        1.11480140411258     
  0.376177491784585      -0.480498140426584       0.133541428736519     
  -1.46981205645491       0.138485804347984       0.834196943615237     
 -0.215197248823853       0.455365097144131       0.279575794433458     
 -0.366677692590253        1.13039199529964      -0.651616159670525     
 -9.953013903807369E-003  0.115195740201101       0.715977764933957     
  0.730969549277369        1.16113022247854      -0.991887092917705     
 -0.482532018889982       0.511680082841786        1.02850721722832     
  -1.11558800826161      -0.174503056652844      -0.370663988039024     
  0.366599891875646        1.05606606700527       0.346909684046610     
 -7.340176003473162E-002  -1.09107541003843      -0.962616386054734     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3256279636486       -32.3333954086842       -22.8875815896292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.70799135076064        26.3138210145648        10.1709047506105     
**************************************************
     Configuration num.    628
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.485540262478624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93898669142004      -1.210299828731674E-002 -7.377641413052780E-002
  3.746855028321535E-012   7.89398793995063      -0.243986784226098     
 -1.475379299247405E-011  7.473128863159409E-012   7.92748492048631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.75374766218075        3.49758898877732        6.48982736232650     
   5.63457444849466        3.43113650747643        2.25297561813821     
   1.59072354563600        7.74033187504934        6.16652052658749     
   5.69216663873689        7.38544927901214        2.24956394635151     
   5.41747110552343        7.58860511074155        5.81170563821290     
   1.38457181124359        7.23249322492569        2.20381419812542     
   5.84767364575439        3.81178271884956        6.47721651174242     
   1.63824673204843        3.57291949947134        2.51242344272505     
   7.54515479967449        1.63486086533062        4.47506583672873     
   3.64706534726211        1.54244982611193       0.490556613584933     
   3.50427437943705        1.74359215660084        4.40474621858028     
   7.68514105923984        1.66934700726431       0.467403333955364     
   7.47839199733579        5.58146710229820        4.19863016111742     
   3.57058540125138        5.52869955143445       0.290187883821552     
   3.44419747021277        5.63604752185544        4.30170739043844     
   7.57484463065218        5.60734353915987       5.984546360816700E-002
   7.43753354990542        1.30544392393950        6.47443842549072     
   3.54930097253636        1.84609920667655        2.30923850770185     
   3.33207367916887        1.53427848368358        6.40788623909331     
   7.69792207063167        1.79723956940051        2.42081003743025     
   1.51010396564381        1.38051516659562        4.76221851989977     
   5.62240052469339        1.30041929303516       0.402619457449918     
   5.49804944046687        1.65346381296032        4.38579401685174     
   1.66571926064362        1.53274707532061       0.301751054200206     
   3.57371302882655        5.95659769051805        6.35743843409863     
   7.35423321847990        5.67350219534523        2.14808904897097     
   7.76929592966225        5.02482528662624        6.10201263063565     
   3.48102043474408        5.20780524316350        2.36372659390921     
   5.41384717982227        5.50588130628760        4.35068724721312     
   1.65206752888012        5.78354513195323       3.982382820388721E-002
   1.49830454858921        5.78745267126781        4.20380584230265     
   5.62651161398121        5.52374641845271      -3.437610817848603E-002
   3.35275113508387        3.71469213948982        4.51837711482439     
   7.74488562634309        3.56864649103322       0.448910847726660     
   3.54935019257846        7.61201396083144        3.76463878432588     
   7.46689300875357        7.52077273976685       0.483229190363294     
   7.52940721263793        7.61774718235905        3.97243789326250     
   3.82367593383122        7.46766769288126       0.613698130400222     
   3.66107751126197        3.52920312145262       0.165054006665966     
   7.63114038254702        3.66769553293881        4.28391220338549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.404226661740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.151254885962766       0.211716662406842      -0.204115499793301     
  4.887077316220905E-003  0.423970087817544       0.496390846547217     
 -0.148502902492641       -1.79045107245675       0.695571942136109     
 -0.884136367648393       0.682745039339213      -0.586847770118204     
  0.137576974735687       0.524961250431624        1.14067428773555     
  0.908912231912016        1.09874501510456       7.833142992295299E-002
  -1.56379278766604       -2.49003716560086       -1.75714343475923     
 -0.386322210990966      -9.070132700565815E-002 -0.104430998048544     
 -0.367871937113590       0.600444717130549      -0.826326120539559     
  0.460560894856866      -0.705117589548694       -1.40680589468248     
 -3.244535693715666E-002  -1.29316665040958      -0.443148460577011     
  -1.42559880370856       -2.99360586198866      -0.256573460764468     
  0.465176670294034      -0.487451496637167       0.327750457742767     
  0.871811864684841        1.21911320853248       0.647483435016436     
  0.272375706046463       0.103045563937121      -3.120427985618742E-002
  0.985564916818674      -3.898711913561176E-002   1.76921294859229     
  1.023648222998888E-003  0.756064779240618       -1.05486063206258     
 -0.200330313355781       0.726430235065114        2.31037258833601     
   1.53982289878561      -0.511845244351163      -0.580776518841172     
 -9.533560349133167E-004 -3.637689822071030E-002  0.619820106110762     
  0.623995712724852        1.80720068305054       -1.45456295967295     
 -9.478015422836662E-002   1.41724585217521       0.282803858222582     
  0.188904020834425       0.372175574774458      -0.127182006942454     
 -0.309301094333624       9.739098927548259E-002  0.762354434416419     
 -9.928125126305463E-002  1.513715547736338E-002  -2.21584501696591     
  0.238885254502379      -0.935852287634343       0.430506538184474     
 -0.269383944063991        2.03435430432015       0.980668284607867     
  0.169354241487500       2.826311092464099E-002 -0.903004360587058     
   1.14105771995754       0.176060898721363      -8.930924106588174E-002
 -0.551153369448710      -0.413652873667609        1.08674396113397     
 -1.324526154764826E-002 -0.111296514799628      -1.604488117393788E-002
 -0.385691629035923       0.487371771649960        1.17365743103881     
 -0.224571918026650      -0.860340830360699       0.492595542197984     
 -0.405987451369465        1.51249247353441      -0.708887063195468     
  0.337423965734065      -0.151973139409325       0.861244502131995     
  0.805655679447920       0.327194229056078       -1.12216339260916     
 -0.723089453877207      -0.703798275763882       0.731061552392672     
 -0.933920489612890       4.325777501792236E-002 -0.266147040177522     
  0.206046499855721       0.414800159629151       0.120157889901298     
 -0.182125574314635       -1.46639930952895      -0.851615908147238     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.5202774100659       -40.7202995739962       -32.8600701528389     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.56138196111017        22.7779259030109        6.84211133453509     
**************************************************
     Configuration num.    629
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.485540262478624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92088284443420      -0.167897444076853      -6.316177318797417E-002
  3.411978215692214E-012   8.00302403177326      -6.616769308057131E-002
 -1.463621458224680E-011  7.451370176231938E-012   7.88927563153920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.65917362740532        3.74974712380633        6.86586120809509     
   5.57972703692325        3.58466302855000        2.78298239137568     
   1.67530605118634        7.82497547431885        6.55860872701050     
   5.42682649545335      -4.500205510079086E-002   2.91719528080524     
   5.61289200044699        7.53048902357013        6.74997161436878     
   1.47299764650473        7.44548226020263        2.68660741630794     
   5.84209914908964        3.38375912670322        6.79026631459531     
   1.34296193123880        3.53487918863042        2.79939392946889     
   7.46586198947353        1.40700349574225        4.75779660467317     
   3.55703701501192        1.47707407069961        1.09369794211231     
   3.54800076340413        1.47738859569494        4.95777041538148     
   7.56446303637340        1.29467548436088       0.894580137540977     
   7.21738777388292        5.54855097289208        4.85739088598067     
   3.75544981008747        5.53734100695984       0.772521436096700     
   3.57806983013802        5.40704218159052        4.78484011708171     
   7.51817989754951        5.30404305815771       0.765399332525683     
   7.69476465689113       0.971994532564530        6.70000428917982     
   3.70473788066502        1.38810077017777        3.05832057191442     
   3.49892899830296        1.72790600321940        6.94538384054164     
   7.47545213575948        1.51834038169291        2.84107989019477     
   1.49280694697843        1.52092072187288        4.76112405118592     
   5.50652481781457        1.15704174182817       0.493846035556537     
   5.55588587415870        1.78029658848056        4.98401300437353     
   1.62970662082677        1.69484799040722        1.14945692656719     
   3.54129817949003        5.54113588884594        6.77209783055578     
   7.31720172943303        5.47253913574825        2.73099577695504     
   7.50743506996787        5.20182830617803        6.75298681516397     
   4.15276050933558        5.82144603469016        2.92624645886939     
   5.43104294580337        4.82269072665285        4.71879199937790     
   1.58927638736307        5.25444720766270        1.19746989164330     
   1.68058395013315        6.04470580353293        4.90821861318605     
   5.62650786943197        5.50792930361755       0.446852818055885     
   3.05500368288381        3.53503079427874        4.99839435366394     
   7.55410506289234        3.21948570514761       0.912476601395357     
   4.16261016739111        7.38138703291414        4.93224452398070     
   7.66987692464389        7.19069253173115       0.776707292392485     
   6.99624342134044        7.49657266645154        4.61460792518555     
   3.20729207687373        7.42855051913469       0.853805538684331     
   3.81354822731850        3.50479794022756        1.07530357897869     
   7.85488653540140        3.38909168565620        4.78932214813569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.824654209620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202768978330533      -0.419871982656763       0.186021276738553     
  0.226538925886722      -0.212983588007142      -0.283124245111714     
  0.572078903758440       -1.02971643174279       0.842910811982175     
  0.996950417171581       -2.40661645391216      -0.361050126545415     
  0.104576283746122      -0.792544431393810      -0.127735143773323     
  9.145276205450854E-002 -0.321107779097906       0.376142306235897     
  -1.06996889329879      -0.493907577991532       0.290339017172326     
  0.655485805181530      -0.131613022481333        1.10148182422691     
  0.519919260061077      -9.867299330560447E-002  0.975167301690621     
  0.248675412558995       0.314951454458944       -2.32068739239632     
  0.291757045951197        1.05969528123837       0.390287547773659     
 -0.160326622682039       -1.21151521683942       -1.27742406128860     
   2.11913745799700       -1.37341838332022       -1.42838097703551     
  -1.62015311303202      -0.414094864658247        2.17347179849494     
  0.700375618451244        2.08499337095329       0.674440558853190     
  0.627794643165812       0.554502128514219        1.58301371549121     
 -0.723635747984945        1.40834117731324       0.923167881671710     
  -1.04381737801367       0.939136543097791       -1.04221230942874     
 -0.633093952231041      -0.592003012898343      -0.165448305135854     
 -0.817516811716199      -3.862029310520693E-002 -0.430693796419332     
   1.00867115129573       -1.23339063822883      -5.703733669659240E-002
  0.814447361492786        1.05572686302558        2.13563979919269     
 -0.485914378406717      -9.210679657500713E-003 -0.308510159620536     
 -0.456593031463808      -0.375170696996047      -6.278256436391433E-003
 -0.332512811316347      -0.445446786162231      -0.489939614816733     
  7.342597822055801E-002 -0.327836320975544        1.02286102622962     
  0.607704832793972       0.393535345549473       -1.23074913880486     
  -1.71809928246275       -1.08709763662794       -1.27455330384928     
  0.679291367590885       0.136808689504568        1.74978687033800     
  0.527093089609304       0.535389472037449      -0.819850401710754     
 -0.831671942032731      -0.147624369888205      -0.929024943097915     
 -0.406874930030527      -0.100880049840576      -1.396605262611600E-002
  0.623241182047876      -0.286057465072187       -1.52447392105864     
 -0.852010998829065        1.39786656138554      -0.785292696510728     
  -1.34653651839405        1.03091252127659      -0.138100203938921     
  0.393408954224286        1.65425642094818      -0.133363567370220     
  0.975959764645314      -0.658786916108195       0.183356309075092     
  0.514245761126474       0.792374717331954      -0.255348415566222     
  0.125799879615781       0.280514437065205       0.153801761465842     
 -0.791023996532953       0.566562536546043       0.650930390949019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8749843515043       -67.5931359259140       -38.0980714363794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.77389569157649        8.12232245450899        8.71081925820650     
**************************************************
     Configuration num.    630
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.485540262478624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92292133765090      -0.175087166303373      -6.724298099435762E-002
  3.415094998499844E-012   8.00387028794253      -7.613882037928396E-002
 -1.462850782745234E-011  7.432767062887815E-012   7.87905192507301     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67265576493625        3.77137728611251        6.86019137992578     
   5.61567519280476        3.58543129120664        2.79842344894160     
   1.66681584483520        7.83281998193278        6.54781034250854     
   5.43234806192971      -5.158966598076713E-002   2.91988492477016     
   5.61703453907066        7.54246840331935        6.72705666171511     
   1.47582286078632        7.44701474911400        2.66105898742682     
   5.83917218832650        3.37357044812300        6.78391611476826     
   1.33077859269652        3.50481047178114        2.79251426704974     
   7.45835987489766        1.41129487139729        4.76295964302700     
   3.55758451803837        1.44169863966646        1.09128817658799     
   3.56510861632251        1.47946244098472        4.98398366954994     
   7.54534316902020        1.26516471196802       0.890380244264853     
   7.22774877834040        5.52718352934333        4.87011612987219     
   3.75011176180384        5.54050853260512       0.757237723516847     
   3.59344960295212        5.39676036008927        4.75467151241277     
   7.49880400294362        5.29697885971629       0.752038652706666     
   7.70841028509387       0.890898723674881        6.64987095790121     
   3.70156798740344        1.39262942930133        3.02499202465348     
   3.48879181157244        1.66010218196322        6.97318978742446     
   7.45484952094292        1.50310991041250        2.80343675081352     
   1.47488977101401        1.52250228487283        4.75091842389761     
   5.51513387878350        1.14517046933972       0.549740570971253     
   5.55637560102016        1.84490061524323        4.92340503708711     
   1.62914515304107        1.74387610899544        1.16861125915194     
   3.58502942578495        5.56978253347802        6.73045612534137     
   7.34475441117944        5.48552978971650        2.71720166751614     
   7.49774876719104        5.16285440961260        6.80068232211711     
   4.12181850542044        5.75181548054412        2.94846596896465     
   5.47371336914567        4.75254046782248        4.70738560085138     
   1.57969018752928        5.27489847861695        1.25617060130404     
   1.71756118997490        5.99409853812401        4.86720780760062     
   5.61456522274627        5.52171104612034       0.398639612018359     
   3.05958468929644        3.53346284924351        5.03371510759167     
   7.55649240203005        3.24336939634606       0.873489943989183     
   4.15959447193158        7.41632879484896        4.95822699695305     
   7.63895662222837        7.17689920470476       0.767443623882412     
   6.95566166777393        7.47633397942603        4.59498935205475     
   3.20839533684292        7.43525570110835       0.823805316989452     
   3.80953963553140        3.48645459354021        1.05689357008088     
   7.88212958387022        3.38821727529448        4.83874597953745     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.445194221302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.281630168808271      -0.457105792834039       0.449896730756269     
 -5.596870331094726E-003 -0.610997591040275      -0.873871132763056     
  0.966469247379305       -1.34251024610706       0.617507824755620     
  0.798387164673354       -2.35944981324562      -0.324270391874279     
  3.715839130132071E-002 -0.817855040648936       0.160447572814813     
  9.174071873675060E-003 -0.309005624653035       0.475273267550237     
  -1.18155439520043      -0.486900710647160       0.398266692172203     
  0.748146069512224       6.010060478373906E-002   1.20660447981699     
  0.629849916709360      -0.575111761521550       0.335161625079364     
 -1.122727170849014E-002  0.767307612064073       -2.29850584182590     
  6.859360336099796E-002  0.987822525015387      -0.421989145825969     
  0.175102693842578      -0.574705882357899       -1.48544315256189     
   2.18042898907299       -1.47711089963532       -1.33166255556711     
  -1.58554348001568      -0.603506453534811        1.97782010280363     
  0.837348161803443        1.73311280928085        1.18304933053474     
  0.850084335748012       0.540353230904724        2.75557544228414     
  -1.22716036766997        1.87877092237590        1.32919212207080     
 -0.987402413503507       0.861400257634527      -1.912237297163004E-002
 -0.468019960592381      -0.465914592613386      -0.614456248996290     
 -0.776502275478310       9.170988808729991E-002  0.385319327535082     
   1.28818427519972       -1.26728362816743      -8.314528748269133E-002
  0.741915571320835       0.815833831386670        1.67766306040215     
 -0.552608332818475      -0.248929587487348      -6.266200314116790E-002
 -0.436073469898208      -0.712785150491089      -0.260296080045917     
 -0.437509945089022      -0.514115364679143      -0.173581475938253     
 -0.225352204347758      -0.407072794733631        1.29730645757550     
  0.846949577022201       0.616837600885693       -2.85246891852026     
  -1.47598050321467      -0.610178144461635       -1.52934681163610     
  0.155125922068814       0.736335449124011        2.08157416951474     
  0.549826981353554       0.591776631438573       -1.19022571994938     
  -1.05287485710400       0.177319955025292      -0.675806095508264     
 -0.381253876981131      -0.216897021031333       0.198541832721138     
  0.836318348693304      -0.309258185152591       -1.69565069137028     
 -0.777766053456164       0.580824777514231      -0.619459032941970     
  -1.41560904475218       0.851576764588146      -0.652667486605037     
  0.535665472233525        1.95743097838656      -0.155969063080766     
   1.16330079378582      -0.458314072356341       0.150182613318559     
  0.409960195842714       0.597958043966532      -1.911649387135512E-002
  0.262861376665750       0.469694993281605       0.171582838684798     
 -0.809521550744529       0.508985512147131       0.476037604594326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4325238547936       -65.7000085478936       -28.5944929629930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.83975515878442        10.5676681373219        8.44307718005988     
**************************************************
     Configuration num.    631
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.535163948798301E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92492238077144      -0.181153211110450      -6.759058248081740E-002
  3.432691058997137E-012   8.00400684425103      -8.562202477718017E-002
 -1.460489179647282E-011  7.424583720017661E-012   7.86959488947657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68707497969487        3.79077902134799        6.85568776377481     
   5.65029198715341        3.58504980441466        2.81532101648695     
   1.66114716638251        7.83823068026802        6.54002828538824     
   5.44050613188558      -6.234203561795470E-002   2.92573339626177     
   5.62170861101312        7.55280969794650        6.71061303874795     
   1.47955468170053        7.44738650334815        2.63878285990261     
   5.83405614943394        3.36358083186986        6.78272273928814     
   1.32023725455737        3.47527635011319        2.78911238870384     
   7.45152544265746        1.41394750855334        4.77408007738095     
   3.55723418700185        1.41035819161436        1.08401983224760     
   3.58087133289602        1.48620901013847        5.01295285610181     
   7.52617264436561        1.23443258256311       0.886286551224263     
   7.24237032083127        5.50415877022707        4.88261130216595     
   3.74108459310599        5.54248260766110       0.749730169380587     
   3.60938969816279        5.38962594637152        4.73057250330679     
   7.48123929418100        5.29112261861538       0.749485989182871     
   7.70636657567517       0.838991640286939        6.62203722804235     
   3.68513531522688        1.40771555301101        2.99265692447288     
   3.47548997349518        1.58963626064822        6.99323901955226     
   7.42187357102615        1.48655504706108        2.77238826348062     
   1.47409676997135        1.50555274198941        4.73717626058605     
   5.53676753224687        1.14943336740667       0.631330207114110     
   5.54726826960305        1.90967484564140        4.86306412567375     
   1.61811523294890        1.78172582708266        1.18451956849229     
   3.61984363189867        5.59543827497881        6.68893783258894     
   7.37044709580518        5.49585350418899        2.73069353063936     
   7.50016994507965        5.13207972935096        6.81365147833333     
   4.07301931498593        5.67182812968027        2.94519475878304     
   5.51609239086212        4.69626926418089        4.72575806004758     
   1.57385238306047        5.30960191822021        1.29874034043516     
   1.74112335033545        5.94514008264712        4.81605104141012     
   5.60088804526241        5.53314223394780       0.359807865019187     
   3.08034249722648        3.52752261912657        5.04536366429617     
   7.54289222351375        3.27848206651189       0.831874094567457     
   4.13918319603981        7.46710313463086        4.98000379725455     
   7.62191047621606        7.19342666718567       0.754176949258182     
   6.92341914464215        7.44788305147930        4.58400511629106     
   3.21587916640785        7.45537487867516       0.803205531007313     
   3.80739756159736        3.47142375242102        1.04259051436823     
   7.89276430580712        3.39400209527658        4.89738372175025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.318273437602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.333569389284518      -0.438010175833503       0.577843899406824     
 -0.202592488025787      -0.846917741142283       -1.31321503445313     
   1.14951380292955       -1.60969604773745       0.424786737810205     
  0.473546350920734       -2.18343545771583      -0.253413460351461     
 -7.976402218446343E-002 -0.815878120345329       0.463645532767223     
 -7.549462742116744E-002 -0.278744922585861       0.601450842779653     
  -1.18680778035979      -0.423906361274853       0.508903906153389     
  0.783337010666983       0.392037174260639        1.29400701618107     
  0.689295757479087      -0.839218385026186      -0.169215259659866     
 -0.282062329979950        1.38683637113057       -2.11080117903375     
 -0.223029678567465       0.975201547425948       -1.12783532641533     
  0.653321416049258       7.612701095722224E-002  -1.56078157738503     
   2.17940550564725       -1.48577409752163       -1.45648950362869     
  -1.54493463009220      -0.642005882865434        1.79967832153428     
  0.793479289528827        1.28020907683512        1.67540561127979     
  0.982701657454804       0.947049596313926        3.25006552777514     
  -1.44804122600994        2.16736100136947        1.56435201311936     
 -0.711073102132291       0.614209938577568       0.739323232385545     
 -0.207637352667281      -0.223945512047357      -0.948236119475662     
 -0.609131014845579       0.261490405854106        1.03785840934533     
   1.19469352279343       -1.20046372412112      -7.403779562994567E-002
  0.313337751173720       0.467258999018934        1.00675254400937     
 -0.412312052743069      -0.563686690373984       0.173688252172363     
 -0.263987637308573       -1.08827052003039      -0.595222507664788     
 -0.536534717746979      -0.531675170252312       0.197105181533938     
 -0.444518119448873      -0.461714742399518        1.21792057718146     
  0.969541605967769       0.794594420505740       -3.30586106316854     
  -1.04685310257594      -0.174361822634966       -1.75153910009344     
 -0.381750076895802        1.34796451649854        2.03794442947440     
  0.540804114453529       0.414300670842649       -1.38812130540661     
  -1.13415645455859       0.403517584546859      -0.412274201970980     
 -0.216231965919027      -0.285058315662315       0.338260114511216     
  0.833497661241242      -0.251139907967326       -1.62604608930716     
 -0.603751596349231      -0.191736093068281      -0.287579655807430     
  -1.36486168300748       0.579540020728117       -1.02965055304585     
  0.556931672750856        1.65658779489504      -0.106397998335916     
   1.25819584471697      -0.180780002078138       0.185789540322881     
  0.306699601806402       0.117907634260991       0.120822936050300     
  0.322286212319871       0.585778456074524       7.591641422185016E-002
 -0.690516242239125       0.251365318501296       0.223657471388811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1042128852132       -65.5770714737431       -21.9083209960916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.62751598155708        11.7398229285418        7.92213221141320     
**************************************************
     Configuration num.    632
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.535163948798301E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92492642775834      -0.185556638646308      -6.959740161112793E-002
  3.441313926116948E-012   8.00010196351642      -9.576273700854679E-002
 -1.458785334473578E-011  7.421127093545384E-012   7.86134576446431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70046559304249        3.80908410844657        6.85309993388589     
   5.68389943176065        3.58268359491266        2.82852884352994     
   1.65820579488333        7.83632343184809        6.53164692696806     
   5.44797194615385      -7.711705370264439E-002   2.92848162728801     
   5.62501693387608        7.55937132059167        6.69383938000903     
   1.48409927888756        7.44281142971289        2.61673073845849     
   5.82523366766583        3.35469510261957        6.78201030178366     
   1.31238979003570        3.44528910098780        2.78714961510696     
   7.44543911260265        1.41588500651922        4.78464718216864     
   3.55570812449231        1.38326260548063        1.07215288552492     
   3.59452423163134        1.49498028674922        5.03840149653089     
   7.50838808829235        1.20536486964860       0.876191257015662     
   7.25930231636340        5.47890742384384        4.89035421234114     
   3.72616281053488        5.54089140454572       0.747751035540254     
   3.62565633611557        5.38166616362363        4.71048269427327     
   7.46373714733426        5.28587295358395       0.752745780593074     
   7.67986793644231       0.814682114852953        6.61419500757231     
   3.66242906732586        1.43114900566978        2.96838866767382     
   3.46223654839651        1.51571922291738        7.00450222457507     
   7.37923445246348        1.47106273307605        2.75480333635414     
   1.49075368953772        1.46986601106472        4.72052403471618     
   5.56166421426745        1.15891692782353       0.722089176206823     
   5.53215521949704        1.96801881813068        4.80364249903283     
   1.60479527205842        1.80041746865356        1.18916857089249     
   3.64797270173143        5.61063424126487        6.65441771827520     
   7.39518365872447        5.49163294886846        2.75837398505466     
   7.51462704316331        5.11092399956768        6.77611201743804     
   4.01155525723798        5.58499193226390        2.91051446307264     
   5.54402343340602        4.65439916079495        4.77252272990883     
   1.56924034549110        5.34781602253423        1.31945145871411     
   1.75178713335589        5.89507464812328        4.76003580158234     
   5.58591575635726        5.54055593864461       0.330712755603017     
   3.11718088324101        3.51588371264117        5.03479981438535     
   7.51029321557562        3.31145231673171       0.785896129979265     
   4.10234099556407        7.51840923924332        4.98710662182993     
   7.61457277832802        7.23354108069113       0.741076497946195     
   6.90134976677158        7.41193868929860        4.57821125024032     
   3.22521011418719        7.47342819421119       0.787495449665050     
   3.81030135472308        3.46333784221363        1.02476502435634     
   7.88689857547568        3.40028346001531        4.95573967502159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.493928022857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.301116085429526      -0.425429678364247       0.539227671847860     
 -0.431273644075498      -0.871456144558749       -1.48486353205347     
   1.01754181000469       -1.74380484688238       0.267222810206525     
  0.118262122738683       -1.94495424963063      -0.144659097852041     
 -0.297778503042994      -0.872559947396168       0.649591268102899     
 -0.111053555726221      -0.199276298672742       0.789188660381498     
  -1.15552102951209      -0.374109185711127       0.642289073400761     
  0.821905367567989       0.726962955076335        1.33988189789853     
  0.691773496839900      -0.860863217302911      -0.415256495314381     
 -0.323726027325535        2.04681911884258       -1.68986961453861     
 -0.524324507811649        1.06436820109175       -1.63676944211030     
   1.14528679001464       0.772065694097736       -1.43031910142120     
   2.02990570637980       -1.42067827129193       -1.85384537682539     
  -1.37965066268734      -0.641827777409132        1.70892686248408     
  0.647959791214686       0.872660950545983        1.80274934049545     
   1.13249459386208        1.46800840815816        2.48642077702752     
  -1.21836131148827        2.21513437422751        1.63754722379476     
 -0.403892300320100       0.308447668798732        1.05246787749409     
  6.893624869666733E-002  0.137102549449207       -1.17728243025586     
 -0.280285595149940       0.418581533058326        1.30601478776543     
  0.836899189517305       -1.05287450948101      -1.402853788447749E-002
 -0.417702133086020       0.230757214487610       0.313780329006895     
 -0.148665266957759      -0.952064458232281       0.386833791593334     
 -0.142628790517659       -1.35049563932523      -0.872077203755706     
 -0.667505343329250      -0.483930619378075       0.460827553313551     
 -0.601082575028870      -0.508322672407241       0.850021798904826     
  0.908106417364172        1.05738650259620       -1.87966840824394     
 -0.620119381003502       0.155368083540985       -1.66780499131711     
 -0.708034256670626        1.87534416297653        1.47530856779351     
  0.492495346510543       6.200888272079536E-002  -1.46020621269911     
  -1.09928720306003       0.539917477945725      -0.150911357814949     
  2.866370637622169E-002 -0.305791913373006       0.399221028415292     
  0.595525337325168      -0.154283391402385       -1.33757101910956     
 -0.346635380712980      -0.693867095274554       8.833774420903075E-002
  -1.13434578796024       0.205421952777944       -1.20167435761525     
  0.502231864598673       0.725156551064390      -1.715774192851103E-002
   1.24836528728519       0.120582046876795       0.239002861201837     
  0.177412786299634      -0.515897016633645       0.204291274384569     
  0.314609149677452       0.574058684489368      -9.157741430059928E-002
 -0.459810713578003      -0.197535521592662      -0.115349385676933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.87414106774171       -60.8874895943640       -19.9480986910991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2198965208367        11.6783081397260        8.84641391507867     
**************************************************
     Configuration num.    633
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.535163948798301E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92532371780751      -0.188252043439684      -7.144622668459359E-002
  3.461310308716356E-012   7.99579557537154      -0.105044123074774     
 -1.456746211898988E-011  7.423923737163863E-012   7.85384816552202     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71187748005712        3.82612054131955        6.85525598693705     
   5.71909017059841        3.57857066287317        2.83749278001423     
   1.65933684802170        7.83048117209767        6.52484617904995     
   5.45486327106521      -9.716861154249960E-002   2.93132424693122     
   5.62940273147629        7.56326597180907        6.67895153460226     
   1.48911913428894        7.43565995031352        2.60055271883787     
   5.81416723246022        3.34704666589994        6.78620585704973     
   1.30706432821663        3.41552275279452        2.79015537507503     
   7.44204312475382        1.41748091681378        4.79388422337658     
   3.55414070930460        1.36223315907471        1.05644021549438     
   3.60710874582306        1.50633871714424        5.06071869057067     
   7.49552234688038        1.17981876775247       0.862689242112078     
   7.28253737393971        5.45126972447550        4.89635099374868     
   3.70751861988532        5.53708644420945       0.750981355360492     
   3.64031160680932        5.37552534460625        4.69688517580698     
   7.44945034422718        5.28632915531620       0.760175282296116     
   7.63886201987094       0.821297644093876        6.62942532279762     
   3.63405773077211        1.45516797258401        2.95801144744995     
   3.45104367917634        1.44064038247223        6.99736712950091     
   7.33160423377223        1.46078018453562        2.75736676884330     
   1.51395762628293        1.42003681622181        4.70716599704134     
   5.58071108849043        1.16501967379830       0.817983582306910     
   5.51745088857239        2.01350714218439        4.75123236272318     
   1.58820484745345        1.80635733815501        1.17487775546983     
   3.66735551786255        5.61932683084854        6.62898437190048     
   7.41160968944896        5.47705219538736        2.79960765943605     
   7.54219284258271        5.10413598621365        6.71019364726883     
   3.94353375521300        5.50360240574600        2.84811890580813     
   5.55918347802407        4.64127846526169        4.83421327030076     
   1.57493614534718        5.38903845294031        1.32121742584491     
   1.74629614681551        5.85297111069095        4.69617528252605     
   5.57427241366106        5.54843390918757       0.320561756162566     
   3.16888325569824        3.50484531493852        5.00573890119800     
   7.46862022077628        3.33618094002100       0.742893676529207     
   4.05667420707987        7.57098102536526        4.97864656006333     
   7.61672216852281        7.28343556162025       0.731751567701266     
   6.89252722247265        7.38316174556328        4.57622467981203     
   3.23399928498300        7.48241996578780       0.778799310806318     
   3.82001972686198        3.45926123069161        1.00808413355011     
   7.87500932104414        3.39877613006248        5.00950500422789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.680833672948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.217217170257560      -0.456706082394039       0.388782424447048     
 -0.700263326791089      -0.745698435723380       -1.40723502247057     
  0.588657754283294       -1.78268290104022       0.128645796678943     
 -0.199247273983964       -1.72824822676322       1.275249389845793E-002
 -0.587074311046875      -0.986306513027137       0.648361956673663     
 -9.517592273456472E-002 -7.817891846813711E-002   1.01578545436142     
  -1.10790730185241      -0.353436427789538       0.718570559259797     
  0.890020820662564       0.961550480128525        1.29376250113031     
  0.646336189025485      -0.764549622358424      -0.437671307000246     
 -0.192757803916694        2.59337120684864      -0.983946904167102     
 -0.720386495651037        1.23834956783603       -2.18823694542256     
   1.46057083359040        1.82378631262317       -1.00792090789281     
   1.72803930981810       -1.07365265452280       -2.74513235827608     
  -1.12949893100551      -0.643932461055623        1.70189029831658     
  0.426507722714227       0.572899694925003        1.35509324431405     
   1.38967344408750        1.78412062674674        1.45645134346285     
 -0.694167362148770        2.04045980368860        1.47196826817010     
 -0.201738453318328       3.321035044637886E-002  0.860988755248603     
  0.321738546069494       0.580912301169074       -1.04811219756380     
  0.151299975520566       0.511238579867596        1.16153702919322     
  0.423080397650552      -0.825531177602568       6.476739339066505E-002
  -1.16512499178646       0.149232503766128      -0.332957106869133     
  0.115819531820417       -1.30383864225223       0.653603622788114     
 -6.244880655140349E-002  -1.43426394891608       -1.02649526027086     
 -0.833606872786684      -0.392448211253872       0.538179504957807     
 -0.633264118287455      -0.556638878617434       0.241989496195628     
  0.768828450684717        1.20952906385590       0.590097306208054     
 -0.247401089878685       0.410140803637170      -0.990603398202487     
 -0.833030393364146        2.17291631497710       0.592821858582480     
  0.296178208562000      -0.397297370006377       -1.46562472418917     
 -0.923509293106325       0.584017682472840       0.129099660556591     
  0.209186308194317      -0.282307997410189       0.349831364495399     
  0.195587248497849      -6.184399143213676E-002 -0.893848615175840     
 -3.895905639436306E-002 -0.876345306965592       0.423702288252287     
 -0.755213443191014      -0.315527128681351       -1.16910847970276     
  0.447670256844920      -0.649838638155333       8.342458838504901E-002
   1.16729770808926       0.301447135465637       0.358079627037334     
  5.603533454337335E-002  -1.05638489330357       0.242853374124163     
  0.262360363921507       0.436219545104824      -0.337693490363368     
 -0.197153110244791      -0.643946906331420      -0.453736663259935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7079030711635       -51.1886517347822       -21.5298126403305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9311502634176        10.4408575806385        10.8216523728215     
**************************************************
     Configuration num.    634
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.535163948798301E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95993899457086       0.176556689661216       0.324778434755225     
  1.761787359990697E-012   7.82213283957415      -5.146176647754869E-002
 -1.474237188799175E-011  7.995343707299856E-012   7.83189230373804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68567696367392        2.89871311447415        7.61694715131516     
   5.54257369504042        3.15575649620805        3.76973855320417     
   1.75028593427447        6.40863752577417        7.37530287429641     
   5.71062685819485        7.01701948217711        3.77001490540406     
   5.67950428828268        6.86503788416974        7.55785930084825     
   1.65785672117381        7.13080260632031        3.40117369392755     
   5.66177807757569        3.07567989432281        7.71615632288128     
   1.72043353205614        3.38334756596195        3.59841788605084     
   7.65297174381696        1.18903831944413        5.67364978972198     
   3.62968404502982        1.17181776249098        1.53130848730043     
   3.64262965852088        1.32190130179832        5.55260086140126     
   7.59452443705448        1.11681752044733        1.70455745057973     
   7.74711800554680        5.15874479716075        5.77857330128223     
   3.67279907010082        4.99581427941334        1.54437735374038     
   3.65325459991599        5.11891791573120        5.64268276393056     
   7.58836130406014        5.15536503462690        1.99825940499224     
   7.54148428835808        1.18763093127052        7.71347724924179     
   3.57108459636922        1.23896613986759        3.50671248375244     
   3.75466991019231        1.27061832835662        7.42737019493052     
   7.49899851386063        1.19054428321690        3.71130239582879     
   1.53977069062574        1.63368517953655        5.39597587554986     
   5.54400559692281        1.10788652252268        1.67855137061936     
   5.64083289205284       0.869472032593351        5.50675597216749     
   1.53356390623406       0.868393695788507        1.20772048970405     
   3.66703927064066        5.51679037490842        7.47120571316145     
   7.87410294748581        4.98953440204562        3.89698694294612     
   7.64770879028374        5.29758743415388        7.72808634679253     
   3.65087109677005        5.06503758343867        3.63290027740022     
   5.65926590936463        5.45750545767505        5.41955873644247     
   1.70132213670245        5.05576829511392        1.70796408752674     
   1.57150067409868        4.57907412217381        5.72247566868110     
   5.65971712582868        5.15376616024325        1.71724121459235     
   3.97878536782524        3.22362243284585        5.77812242419626     
   7.62532663532193        3.12257106865517        1.67467224346040     
   3.09040451798625        7.03998484721691        5.45159033983023     
   7.60095032422517        7.06288882243014        1.92793738702890     
  0.117768499252848        6.99978278535507        5.56391038880228     
   3.70016064054721        6.91856089740127        1.63154960505409     
   3.28231815495271        3.02611463383891        1.63003209353605     
   6.93547298736511        3.18939771870266        5.57389966935553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.572893686876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.828664463241761      -4.460285844280032E-002 -0.519285032042081     
 -1.559152984573497E-002 -0.147279099434993      -0.777775537499643     
  -3.16515608502973        3.59804063956263        1.30113693783728     
 -0.902662743224722       0.681851580088479       -1.49426972940258     
  0.277380046451267        1.14841617409645       0.277218853062954     
  0.675289541683813      -3.680418650009558E-002 -0.201793016208197     
  0.574841825547397      -5.281432196951970E-002 -0.282792795274246     
  0.742900515316930       -1.53230076822580      -0.297752429393546     
  -1.04935984418237        2.09420180864496       0.796035793379359     
 -0.620827126011928       -2.09292532141776       0.747638703699040     
 -0.749828816311651       -2.01511900859653       -1.03482572898656     
 -0.800894891868685       0.960156220519640        2.31361629234403     
  -3.66430402728216       0.184845542609288      -0.242816638465355     
 -2.133131165834967E-002  0.927506227149807        1.94752947676109     
  0.209382791627019      -3.560101034117706E-002  -2.99787970849535     
  0.892410747000104       -1.40422699003438       -2.22939212748395     
 -0.409789651697555       0.345449739713846       -2.69437838754081     
 -0.156063572406419      -1.609440002123989E-002  0.708962300084166     
 -0.210285626042550      -0.400641826165032       0.995888707698248     
  0.787930804559501      -3.553534536565397E-002  0.195751048373572     
  0.873710924562083      -7.306982533157207E-002  0.117145201717983     
  0.685703206308615       0.551154941877765       4.531914942636352E-002
 -0.601110196592069      -0.103566356098369       0.529768647987536     
   1.55158889845475      -9.312609592099574E-002  0.507868537892177     
   2.50426069745073       -2.24071348205000        1.23255113455790     
 -0.883055817484041       0.996487335819437      -0.850798623442071     
 -0.799272343887726      -0.640621466946409       0.861790119334153     
 -0.103196034691097      -0.667311949973428      -0.418178179351246     
 -0.106498943604760      -0.252043868049088        1.19961003912601     
 -0.463241778843243       6.980148561842220E-002 -0.430234249324630     
   2.83044761818623      -0.457960602291514       0.216501102055622     
 -0.311479015107049      -0.853102282402033      -3.647505746632201E-002
 -2.913558047965150E-002 -5.573424793556674E-002 -0.183461545204317     
 -0.133687081060358       0.547878865854498       0.332967974695812     
  0.799972492630865       0.705633108144784      -0.344954122885997     
 -0.109506960524358      -0.306476750603593       0.182909433482874     
 -0.144366404983508       -1.57715846961262      -0.835964345218957     
 -0.105855822525677        1.61257740594290       0.175106001383138     
  0.987809687848033       0.815747793215597      -0.360639771495785     
   1.98598844717069      -0.100578436830797        1.55080780507670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.31078977158365       -5.18552995000423        8.89958127894297     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.2869075591181       -3.04856571314532       -23.3790420489688     
**************************************************
     Configuration num.    635
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.535163948798301E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95714662045408       0.177769273542826       0.332045989458459     
  1.787289643417638E-012   7.81968667731588      -6.324786004630627E-002
 -1.473403182009306E-011  7.997638282433826E-012   7.83067758684002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69353649399635        2.89752053449486        7.63445736918948     
   5.53841248675198        3.16767111655154        3.77612632181527     
   1.77053590317150        6.42405681787804        7.37627699089236     
   5.70433850797061        7.04888313528899        3.77395509579489     
   5.66518700756217        6.85307810462194        7.54433287648631     
   1.65192029992008        7.11236076756677        3.38922682067901     
   5.65807546399708        3.07942964174703        7.70795474759243     
   1.71969546444961        3.35839387118348        3.62285304626867     
   7.64425408129809        1.16133356239775        5.69796861392916     
   3.61557860972227        1.15842984428719        1.55071819402976     
   3.65268093660700        1.31064027316872        5.53967932543176     
   7.60187519479405        1.10869936873077        1.71331320047243     
   7.74733922118745        5.16194542640560        5.77615777389026     
   3.67510718619852        4.98597670642413        1.53283823278234     
   3.65852016971067        5.11323833014454        5.67664372722741     
   7.56998764278749        5.16943764177711        2.00565718446655     
   7.56258770145794        1.19750002928670        7.74368895163107     
   3.59400373235166        1.18567172519292        3.49621378636588     
   3.70344942940613        1.25936205655158        7.37412173056162     
   7.50852803846430        1.22082747264903        3.73848698784339     
   1.55912994804121        1.61393830698835        5.37010204519168     
   5.49806316788789        1.04179632150623        1.63931048545213     
   5.64261194566815       0.902445564677449        5.48819489182542     
   1.49682873774049       0.848254682742919        1.17440673969501     
   3.66309192167082        5.52517088499317        7.44759567447221     
   7.95268744606223        5.00674529270243        3.86992506679201     
   7.62026986768598        5.36318522924956        7.66804264354905     
   3.69421237311340        5.03389176438764        3.71517797907588     
   5.67983394235537        5.47439087303166        5.47954509610168     
   1.69501423184654        5.12118884431769        1.67937807457461     
   1.61348040495029        4.57270131187694        5.74663434926032     
   5.65484553895947        5.12713364205473        1.71378537246541     
   4.05146780554261        3.19854952812930        5.76143776105726     
   7.54167512460467        3.16253956504133        1.67374527329365     
   3.09963724319461        6.97329105136398        5.42666738574547     
   7.55488227272780        7.01874933185705        1.87585901759678     
  6.944437364527457E-002   6.97296697256046        5.58176993721471     
   3.75428630975633        6.92252155806930        1.62059430751903     
   3.28492191376359        3.02675750306287        1.61083948101981     
   6.91136599933985        3.17967275572383        5.53632258040720     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.699528510308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.961578838686340      -6.180517364097553E-002 -0.750636677801395     
 -0.130184551856075      -0.168440255697882       -1.07641339717127     
  -3.65623757746162        3.76652205547474        1.13998349344560     
  -1.01632202831323       0.278140992327546       -1.35542055777019     
  0.330179010257732        1.41426257629634       0.476439884545366     
  0.712563582877978      -3.585793850915015E-002 -7.903602366036032E-002
  0.559563716900756      -0.193763203310773      -0.300267608532618     
  0.959852737852336       -1.46025787958914      -0.347460470266524     
 -0.784534253578251        2.58968487101779       0.680677026698938     
 -0.819671131084516       -1.90668665705638      -2.514198879044406E-002
 -0.879130604932348       -1.88119734060859       -1.52363046126918     
  -1.73485623216067       0.734972811945325        2.81367968022692     
  -2.95245830639431      -0.234140623127613      -0.834154443731991     
 -0.109367631627286        1.25618619294048        1.86604657925438     
  0.307250810724936       -1.13488810375512       -3.92162512885294     
   1.02457315808866       -2.08825311863553       -2.16557282924568     
 -0.615722519617539       0.437810212837957       -3.31493505985976     
 -0.229789683255590       0.132088790632230       0.732936513745692     
 -0.220759408774542      -0.530095174562573        2.25407543779529     
  0.818489152150832      -0.363989452108867      -0.261398862073253     
  0.613537277068588      -0.211664305578199       0.228844561206433     
   1.43597750108980       0.709691294818899       3.274759702254824E-002
 -0.577494941515231      -0.273593644656829       0.626591540197740     
   2.35775187435647      -1.930758901517093E-002  0.756937024129432     
   2.72635993970764       -2.23669020470652        2.67871716796029     
  -1.28836193061998        1.18436791560560      -0.172043623138508     
 -0.769297890501625      -0.909551851969990        1.55563602990279     
 -0.249003451085297      -0.677446151536288       -1.43342073459326     
 -6.332902120376360E-002 -9.345765037147975E-002  0.692053520554658     
 -0.173262187450121      -0.240481298267326      -0.264818724743514     
   1.99983780082756      -0.399614854333532       8.429082083119972E-002
 -0.427328866423966      -0.865113328896890      -4.305329636364794E-002
 -0.261693506881676       0.217703122818310      -0.104025144651592     
  0.215332084438239      -8.899531436463320E-002  0.263553086324417     
  0.563612932116569        1.43749227906427      -0.356654867773529     
 -5.087625116168724E-002   1.28458892907965       0.249293343550592     
  0.131327724217362       -1.27005698417481      -0.942880815428654     
 -0.322469580528783        1.19631113363650       0.237607971516598     
  0.947938935983241       0.629616631866660      -0.109411035872965     
   2.59629068743888       8.457112188967889E-002   2.01181156707016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.86431436900108        3.70243187036990        25.2134749423644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -32.8895607285275        1.23975262009004       -22.4902477942777     
**************************************************
     Configuration num.    636
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.578037945401014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76612419871275      -0.131712436634694      -7.405951205147787E-002
  1.692537599659309E-012   7.88048102841064      -0.104082522203782     
 -1.481020851177622E-011  8.278227102271805E-012   7.92253628821342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51322426028186        3.13003310563614        7.37810956125535     
   5.72182349880052        2.78889392696301        3.54555210350954     
   1.26055501726841        7.02753330533824        7.64270012172291     
   5.40244785683936        6.72318444498347        3.30039285485358     
   5.51648945060351        6.83425939216454        7.62400542479250     
   1.58472237817857        6.62883027188168        3.73803548464942     
   5.39929375390793        2.90924619518320        7.38018415397921     
   1.65535506135991        2.50409091513786        3.65274017237032     
   7.34665251634933       0.726652898392149        5.59660433815659     
   3.50608890575216       0.943128655921637        1.84595889855250     
   3.57827149777240       0.893125194963021        5.67973828096105     
   7.54606159400067       0.917702575592247        1.56962049149863     
   7.31657248361009        4.76939527966343        5.46175532726070     
   3.44185133444658        4.86233380255861        1.32110343324978     
   3.44573044287785        4.82920846955927        5.52954735906787     
   7.46417768896048        4.77090650213997        1.52789371099545     
   7.65904290002687        1.00980654758053        7.58130867037635     
   3.97984325874581       0.999854449108261        3.78838526181416     
   3.14871796055604       0.957519726567810        7.84722776245105     
   7.47365304651196       0.633365968801717        3.56996163866725     
   1.48407195002751       0.511157059786339        5.47170097894314     
   5.73464567528938       0.894752793179888        1.34371504016302     
   5.48961457820559        1.04758491479140        6.00872846134600     
   1.76229971646309       0.516678873852901        2.13297245286740     
   3.73560056823803        4.79596190626996        7.41117603770402     
   7.59827287117195        4.48665988279814        3.50498922460960     
   7.08114240647688        4.79002693840429        7.50829301218986     
   3.36621619783989        4.28606778402857        3.77497893400073     
   5.38818105299664        4.53004101498056        5.22219245953722     
   1.52404102413937        5.19147955132099        1.08999784240452     
   1.56847238386809        5.30112685002288        5.75821865942792     
   5.46307876609041        4.41657697507548        1.67663277924453     
   3.29805513531398        2.87425744445655        5.80837194646601     
   7.66355721504727        2.75728534837928        1.79795397131150     
   3.67086356507025        6.79456686916008        5.18636081789870     
   7.37413334627001        6.72560744303686        1.61176942764701     
   6.97268880689931        6.69355352336963        5.41199272690304     
   3.82837601706180        6.76954760911871        1.47781917127272     
   3.11781066386361        2.82826467537218        1.59318677561139     
  0.133014419270338        2.88016190328923        5.51387528979495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.973926371458     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.155516488017092      -0.599198291208321        1.06626521603933     
 -0.386339908780180       3.181872411003661E-002 -0.258469574768543     
   1.42428540606151       0.321844208874229       -1.04111041631610     
  0.776629401292675      -0.171604368647319       0.890397798644446     
 -0.380446823350756      -5.343376460385710E-002 -0.665345797657741     
 -0.454214929007498       7.741364426353600E-002 -0.685799660491802     
 -2.731369828132525E-003  0.302684802130270        1.18684510844994     
  3.362456029221418E-002  0.785202869800161       0.595708151589804     
   1.30302519014404        1.00861849399108      -0.531648988032283     
   2.74057512386627      -0.300005773611547       -2.47881922900526     
  -1.19815526848310      -0.467077392778222       0.603220784122303     
   1.16739053190167       -1.92950355223417        1.93106875293119     
   1.22425561131788      -0.172341427847854      -0.152099793540064     
  0.672545504454333       -2.30635272987156        2.45797961128003     
  0.870581895273809       0.407377573247229      -0.143996847005050     
 -0.867461780941411       -1.18873212226789       0.498571489772297     
  2.156778941363785E-003  6.464030454885777E-002  -1.09957877134798     
 -0.176092099472694       1.233593551491762E-002 -0.854085054084941     
  0.284891982089203      -0.626641248411117       -1.70478687655885     
  -1.29019161389228       0.365996858209964       0.636988656818277     
   1.57698714947693       0.432550171883242       0.280755228243388     
  -3.27836009716617       0.718894042453625       0.311934812156149     
 -0.676196296222027      -0.299432369667745      -0.505824798776085     
  -2.24065219013425       0.148649902687576      -0.101014218783580     
  0.294803104854652       0.864769906539015      -1.504292294501102E-002
  0.317454490108597        1.14122787825414       0.348239900448502     
  4.795770259210182E-002  1.558773588096708E-002 -0.982823654111524     
 -0.561374611817965        1.40572000346562       -2.33103968692859     
  0.537925345893520      -0.342772539738086       0.449150533710219     
  0.862216622329827      -0.728752131658487       0.992910230966086     
 -0.892536391641527      -0.617189926049558       0.603364402970134     
 -0.397057170389813       0.576782477184492       0.162536756236545     
 -3.492013959977893E-002  -1.14777654952705       0.434173917410807     
  0.301095641984417        1.01744022326210      -0.865493439287644     
  0.382812467536758      -0.342520435740541       0.419104179722394     
 -0.583866998112148       2.426414080045079E-002 -0.562272535571827     
 -0.115027958875108      -3.375365781594106E-002  0.339488797313279     
 -6.055207554828936E-002  0.384054267163279       0.603646856638346     
  0.266827507710200        1.16276188422155       0.114446706566169     
  -1.63505820461076       5.910127121217037E-002  6.396980263602671E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3261582609437       -19.7287593284372        11.6407480241416     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.34669906380517        17.0894735014849        2.03285731061169     
**************************************************
     Configuration num.    637
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.578037945401014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68093231368170       5.382363094076432E-002 -0.103087022209976     
  2.353675784320140E-012   7.95944211607312       3.121810826662785E-004
 -1.601401059238261E-011  8.386013198995304E-012   8.11134291765677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50809054859838        2.91476181114737        7.66225954262052     
   5.30235426687230        2.81035660155043        3.83796986903312     
   1.12555828678279        6.70634924594116        8.09520052954098     
   5.27875648880205        6.84065234899007        3.77672661914493     
   5.13542002618483        6.60958709522218        7.88731389597516     
   1.46899869411014        6.80243457998990        3.71660388765834     
   5.33489086552594        2.81420740471765        7.85554446885449     
   1.58844578883946        2.72680447537218        3.87445486948987     
   7.00230838983376       0.752701113727150        5.84094308161897     
   3.36445031779053       0.807305064985028        1.67684110596414     
   3.28468997945576       0.796573368683768        5.97553546667231     
   7.17480536735247       0.775407354220255        1.70103548167154     
   7.04577937111967        4.84765875221813        5.84684552960127     
   3.34536527667262        4.71984051029028        1.86254646115691     
   3.24959897453191        4.96213714964232        5.85342419155463     
   7.26636223776562        4.58195375106702        1.76392026012265     
   7.19642401511219        1.10951306688435        7.72575419685799     
   3.65222639931657       0.678711508538079        3.74290561226578     
   3.32483287240330        1.18676463328907        7.91086656408765     
   7.10129725828516       0.750565704442779        3.78052231570865     
   1.34428687562198        1.27263076619495        5.89555837923841     
   5.15073133752189        1.20833110856711        1.71472242612417     
   5.12882209187429       0.315481087664685        5.80685520437209     
   1.44455501625592       0.234055215903567        1.85631736259751     
   3.20684494906323        4.98084533399910        7.84716714763593     
   7.00676294461513        5.02766068450987        3.87429730018471     
   7.36129789997406        4.42237581398975        7.93074618680525     
   3.40942793142532        4.48723426761899        3.66532830476753     
   5.15301282304738        5.53612415177277        6.14134883891343     
   1.44256223533463        4.83760415953982        2.07529906617757     
   1.50779819249661        4.51954679690647        5.69957803734346     
   5.28870987193387        4.35207356867157        1.70026834176930     
   3.55854847064944        2.85171906162619        5.81582379332461     
  0.148700564608925        2.60462044484285        1.93395420792406     
   2.91652185629164        6.85531212244833        5.99210500985540     
   6.84691550531036        6.74877969541336        1.59487223500452     
   7.66709155901879        6.74628901450008        5.88459566319278     
   3.48656794957149        6.73073594732240        1.87207703678917     
   3.09665753451687        2.87329809352180        1.55661713559021     
   6.46595096561349        2.98205328366438        5.77954841918578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.544774261747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223708097778425      -0.487357747785998       0.701638203063532     
 -0.714191211970201      -0.467625796755743      -0.855691648018992     
  0.894188571787192      -0.403627692112284      -0.308713257006764     
  0.206946080134801      -0.274431022002536      -0.479050664223992     
 -0.258499759845525        2.30560221919152        3.42493924418999     
 -0.409156347883127      -0.367407278833879        1.05347983111098     
 -0.787716366501953      -5.188576316626670E-002  0.175984453278358     
  0.112394908934402      -0.137089837008757       6.964212510339735E-002
   1.76185740281265       0.351959681663555      -0.922707159521387     
  -1.19276414542242      -0.348026495796856        1.49506394127838     
  4.971451859274907E-002  0.483357060345925      -0.801127443280044     
 -0.234925948493872        1.31808274399638       0.540827342889147     
   1.29685041907697       0.706499165051070      -0.273849074066754     
  0.431839712751618       0.594121263866901       -2.79327172665323     
   2.20266394803370       -1.02264460355365       0.398087276508080     
  -1.35793297383546       0.892988180813120       0.993437855126690     
 -0.145323113872752      -0.869721736083931        1.36325597360605     
  -1.48532765740409       0.660495723588185       0.535974124740628     
 -0.327169367781792       -1.11084202671307       -1.31766030346316     
  3.263267377421906E-002 -0.157431647343531      -0.288285768070815     
 -0.390637464738675      -0.578595580887294      -0.543467485620270     
   2.94148624899647      -0.252291383293626      -0.231235298543110     
  0.857350724844954       0.609132000345623       0.822181119085013     
 -0.437973829116942        1.10715322360146      -0.485097149062599     
 -0.417046813290295      -9.152135737586080E-002  0.117232663838603     
 -0.113713775893968      -0.526451328527157      -0.486561041593530     
 -0.565673403744003        1.08955246485343      -0.817119367249327     
  0.636046162605420       0.545671797710130        3.44171354910862     
   1.10527048009656       -3.12115077041738       -3.96247020408416     
  4.343469997559489E-002  0.910033966841459      -0.258759354618824     
  -3.65740131234083      -0.682663054940774      -0.351164556761849     
  0.281531772553651       0.645435998968388      -2.686274691251564E-002
  0.327389214150400       5.017056674381222E-002 -5.038356644655905E-002
  -1.02577089335815       6.709142114328956E-002  3.473875086677015E-002
 -0.421926187844110       0.461571088048345      -0.200442269850219     
  0.114213623365622      -0.550681986217081      -0.160059469290213     
 -0.866854973264910       0.992996566450025       0.146918572589674     
  0.513627254225799       5.961103522626414E-002 -0.146041356462947     
 -0.415768099427502       -1.35706066393536       0.303121654933730     
   1.18457144501423      -0.986250761835023       0.151425464555602     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1666229674903       -61.4176983116538       -24.1194904073094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.38244372546749        13.3214177785401        19.9084578046600     
**************************************************
     Configuration num.    638
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.578037945401014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68914381202210       6.184447898399825E-002 -0.116602994243016     
  2.711763588042512E-012   7.96706457485058      -1.786732769803681E-002
 -1.627751637832114E-011  8.402106872934157E-012   8.10865099974724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50019801264423        2.93829396656299        7.65712834343602     
   5.30360718803948        2.79117902904966        3.80880611683996     
   1.11538664919159        6.71226654356884      -1.119810182698624E-002
   5.31853289898481        6.86460829711838        3.76388104630504     
   5.10916961902326        6.62331019860962        7.84353125670583     
   1.45384745431137        6.82968002789277        3.67659991612818     
   5.33498859875718        2.82891078458934        7.83902582422617     
   1.60380215348644        2.70750402885612        3.84877079790162     
   6.98745860137545       0.752483035379862        5.82759977954171     
   3.36336614406742       0.781735946611765        1.67292036853055     
   3.30180223069486       0.797439647008188        5.99416673081965     
   7.17471952205545       0.791127123600872        1.67788238400114     
   7.06485780322662        4.85266788038614        5.83013328308238     
   3.35850670761303        4.72647968358102        1.84717659549533     
   3.27840079468106        4.97708125790646        5.84861576846102     
   7.26373940744413        4.61127822961023        1.74836104484454     
   7.23154473687374        1.07595353942018        7.68894234755785     
   3.63352202170250       0.675088527403254        3.79688081313538     
   3.34352357753831        1.16129311965021        7.90825979206587     
   7.12126422384728       0.763080812250318        3.78560094564093     
   1.30159135620165        1.28037321851304        5.92974308582378     
   5.16095362569357        1.17271270302236        1.66934095204882     
   5.17526166977194       0.329748071636880        5.79711185331441     
   1.43384570351734       0.254737953333296        1.88160832322989     
   3.23675470837978        4.93948697211685        7.84107948666438     
   6.92529008835544        4.97339845018770        3.86596195172341     
   7.43277679244201        4.39415324173374        7.94387647092986     
   3.43561638197581        4.50465126312541        3.70325376239203     
   5.15001077352749        5.54082177009484        6.11361003806285     
   1.47909007986920        4.89839105617460        2.06289306021506     
   1.51559342322527        4.59488943917219        5.69256505167834     
   5.29341411158047        4.40009853118397        1.74087246667427     
   3.53548902568877        2.86095914262357        5.77413224177183     
  0.103411240709385        2.63478710800558        1.91429011988417     
   2.96060830789610        6.80772216431119        5.90704408064139     
   6.81726727061938        6.71517421148885        1.55857743523391     
  3.236143947732642E-002   6.72150624026287        5.95183371424644     
   3.45221197215108        6.73578360471438        1.84415965068878     
   3.09323079213871        2.87182698479427        1.50282497109380     
   6.46320568138311        2.94429131997661        5.75570424419195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.406999092498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.654478869012033      -0.853531095683714       0.455334281107462     
 -0.653895982718312      -0.289832955876071      -0.722004056250891     
  0.843340614554202      -0.379696581149140      -0.392661188884973     
 -8.576966697770645E-002 -0.386957113395109      -0.600714560314335     
 -0.178412190854622        2.48217962769466        3.68621319701443     
 -0.202594049130091      -0.531377680541146        1.47441138701382     
 -0.692175505323617      -2.817065222907830E-003  0.221789073802731     
  8.199583061483538E-002 -4.129479063454033E-002  0.252603144988037     
   3.01468722406866       0.761391347578878      -0.957080222051869     
  -1.03152745898310      -2.254588531842759E-002   1.48505820833623     
 -0.301811621272601       0.127973321463482       -1.33177877228921     
 -0.317182880613253       0.906778418722344       0.448183852284173     
   1.32472383343637       0.616593694577666      -0.452861795083509     
  0.617862365842356       0.465728090330777       -1.62131614118377     
   1.56023123636796       -2.04591023037188       1.340771481271101E-002
 -0.988479433835362       0.799365932786127        1.35614361564567     
 -0.365610239027860      -0.675785956324882        1.86645264713649     
  -1.32906374929625       0.630882293339908      -4.403132353296141E-002
 -0.385795873219194       -1.05726296074616       -1.16935086400407     
 -3.940230162528070E-002 -0.171534773967333      -0.553365712227625     
  0.362317125731795      -0.626961772645617      -0.760268592653868     
   2.67031287746410      -0.205870754822562      -3.001642133274552E-002
 -0.476517958425561       0.283996906599079       0.914834155821332     
 -0.460244777151409        1.25734638432709      -0.742178402446763     
 -0.319016567763657       4.796093274848719E-002  2.219908175682652E-003
  0.159479936500012      -0.360815580964713      -0.377020489366288     
  -1.21869847299180        1.57028575840392       -1.20758319953924     
  0.435035462932442       0.532224014819972        2.10618655437118     
   1.70166052198672       -3.23093704700126       -3.85079384071461     
  -1.00402496970315       0.461543562124607      -0.250239101147360     
  -3.61430143308508       -1.01973479409405      -0.311191155468288     
  0.390657878407761       0.397931446207602      -0.481884481180572     
  0.353345383295678      -0.226800277784064       0.245520754179596     
 -0.755313228572620      -0.234076889280576       0.268785956820199     
 -0.450696753811445        1.96305216572746      -1.658589489959821E-002
  0.383219688545998       5.551200890684174E-003 -0.115693071140621     
  -1.27529715894595       0.622817255914125       0.139674528800817     
  0.672724420225946       5.750094474285997E-002 -4.125727852397747E-002
 -0.282387066218363       -1.00298960265658       0.674690374289748     
   1.20806167899911      -0.602484652076904       0.395106163914350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1719818982612       -63.9160371706542       -28.6056161047950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51148994108614        14.5831788206460        19.0120315934651     
**************************************************
     Configuration num.    639
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.578037945401014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83971150728231      -3.448616271891040E-002 -0.187492910105598     
  3.751233695240877E-012   7.72168984789348      -9.942277776792828E-002
 -1.692840000482553E-011  8.355424806496935E-012   8.02114642050561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66403388910729        2.10738925872488        7.22023918061838     
   5.53474807941197        2.03772922078349        3.24992509430726     
   1.50181867045181        5.89305540782373        7.47927621968267     
   5.41109361028165        5.81256099530016        3.17579016793756     
   5.41013246447631        5.70128098336694        7.36812701732570     
   1.53709065472942        5.70734096575848        3.41444736276867     
   5.54062959105006        1.89311888868554        7.20952034217926     
   1.43594649776291        1.66807150098986        3.77619100990452     
   7.42007062938031        7.45402955952013        5.22361745217665     
   3.34967289384153        7.69371176168517        1.43153151600165     
   3.47830355165231        7.62273588346551        5.29571120989163     
   7.29768164325531        7.68416216843904        1.29944580057968     
   7.33390137625214        3.99431965911810        5.36699521378983     
   3.43374321727685        3.76582716240794        1.39679119115195     
   3.40163402961374        3.80864966699490        5.32924395437695     
   7.33960400876643        3.72446621667670        1.31178920169996     
   7.03944351143295        7.45755506552632        7.28553207426056     
   3.27882445657043        7.54432817099814        3.37469284908410     
   3.63369828788867        7.54827204492424        7.24666547623723     
   7.68476784029694        7.65904666943683        3.29201207842886     
   1.51450676283117        7.65185561321408        5.63839871527947     
   5.37864042489260       0.111343698652598        1.47364473377565     
   5.42914329859580        7.18326882458441        4.89542669982330     
   1.38206262875861        7.69167764937300        1.07940840004603     
   3.16573530048984        4.06743114654801        7.25581175550100     
   7.65757138690156        3.60602806058135        3.40079303783575     
   7.31068010871518        4.08326533650734        7.34746718787280     
   3.59962023249738        3.71251049558769        3.39650858620173     
   5.26874692746063        3.84503448778814        5.38191202272537     
   1.38584082240428        3.80534361810516        1.46662885507789     
   1.46272270001649        3.63249069909922        5.26614006129325     
   5.35727373943104        3.91635473524275        1.30636384411252     
   3.60352567438533        1.86079003217380        5.59093151735108     
   7.42734938626614        1.82983582382462       0.997643506457347     
   3.07558064089094        5.69222897201741        5.43949299039735     
   7.28183743059988        5.66945367626617        1.45181288370319     
  0.273423254025087        5.68259899280773        5.33974874187589     
   3.43945243280962        5.71270882461639        1.65638562218743     
   3.51035025218385        1.89691705558521        1.28391906902589     
   7.13751049552151        1.88637339886790        5.37590377823311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.259668970633     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.849692419515952      -0.883292798666147        1.12965783515855     
 -7.962116371378899E-002 -0.300755632293973       0.687949398356266     
  0.138614641465558      -0.289455921034615       0.153920313355480     
 -0.131690058802537       -1.23398021982901       -1.05252939014591     
 -0.832772447348553       0.145231838753365       0.142748310223416     
  0.159448536687318      -0.690815022876994       -1.01780842569322     
 -0.163337737888345      -0.521159417013222       0.433386656414717     
  0.221448810899885        1.19234167946707      -0.722963088595519     
 -0.890881550815263       0.907196836513430        1.02778745162045     
  0.681988496352781       0.283177399112082       -1.32716163555342     
 -0.155253833004230       -1.10553584549895        1.09025904398865     
   1.07027210444260       -1.01512970416273       -1.24159899415186     
  0.337800071132401       -3.34590796619218       -1.10363418044899     
  -1.28223347200839       0.956219589865462      -4.879499885778748E-002
 -0.417559206665983       0.594205159022352       0.531011537620391     
  0.453164997109574        1.12969261450882       6.593392973384260E-002
  0.119629190584735      -1.416583486841458E-002 -0.721998103754918     
 -0.226208615291933       0.729019333716040      -0.677782320976694     
  0.360029663554515       0.174294294828921        1.14583508810358     
 -0.609870632598050      -1.289843155013654E-002 -0.866715440582287     
  0.494978871514209        2.09203042396438       4.641929341016909E-002
 -0.712829969007966      -0.373895422393993       0.740045771850825     
  0.144417205658345        1.44496992805678        1.80086016718604     
   1.12515634310611       0.114053960042281       0.651426693407434     
  0.604412083156620      -0.575952235822003        2.25505800742892     
  -1.57817140763863      -2.165886227359687E-002  -1.66308817828336     
 -3.572887070932963E-002 -0.385753097414961      -0.235126541523991     
  5.639756026511095E-002 -0.329391847112704       -1.09412277715054     
   2.49752389103721        1.16352846095462       0.279077616059443     
   1.76109636899668       3.577701828099867E-002 -0.217906250407616     
  2.148223831117151E-002 -0.883016029729255       0.686820320176088     
  0.324938201943566      -0.801232925959587      -9.506374610421152E-002
 -0.221734163975211      -0.321912575687007      -0.670308804116189     
 -0.434219070674306       0.188065220113265       0.533406217922938     
  0.887896370170937       0.352644745998573      -0.996778334298473     
  3.552191395015163E-002   1.05831820639387       0.471464589006072     
  -2.15907678266239        1.54954083544227       0.793144638640997     
 -0.340969976605217       0.502679373851846      -0.811929640408021     
 -0.451476566561264      -0.793356862114945      -0.204618762963484     
  7.951659127147716E-002 -0.714086356366957       0.106528587609801     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1147299187589        24.5537854668200       -24.4238783800012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5560530923108        15.7261841474652        14.1240375690416     
**************************************************
     Configuration num.    640
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.578037945401014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84100346135832      -4.850601150953932E-002 -0.177646869314962     
  3.797534097842944E-012   7.74025024781159      -9.727298696358933E-002
 -1.692107510046499E-011  8.354570574433435E-012   8.02579615979553     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.65504619746020        2.10640340341338        7.22000177842314     
   5.51655963092639        2.04525871285992        3.25972467388240     
   1.50665419131676        5.88831284781160        7.49648618629596     
   5.41777477635789        5.79588813337010        3.19587395880415     
   5.39473221345620        5.68914469564951        7.37052554657363     
   1.53571798873680        5.72755750121283        3.41651031423849     
   5.52685886989816        1.88716032584277        7.21916820212751     
   1.43469673920814        1.66880483863852        3.79433551931466     
   7.41916265491791        7.45361975943533        5.24231507128418     
   3.37467165410711        7.68211557365962        1.44073241346315     
   3.47759105651396        7.64495772321330        5.32850977413541     
   7.31816151760598        7.68994188746066        1.29991543483972     
   7.34243447594723        3.96816931007693        5.39415423668883     
   3.43874686007174        3.77645047525194        1.40102928638124     
   3.40610074115044        3.81071894637197        5.33159312101437     
   7.34224222542276        3.72204803317411        1.31943165425700     
   7.04671442600784        7.47209559042297        7.22294743337619     
   3.33430328471577        7.48923142558417        3.39309584519550     
   3.54462871378569        7.52556370987425        7.24598183746659     
   7.65075208860596        7.63875734121548        3.32243921490221     
   1.51381150072464        7.62820671931482        5.64852585370808     
   5.45164121328819       8.228528204265788E-002   1.48107945407007     
   5.47551837719031        7.24425337664383        4.96083158226145     
   1.37744440275867        7.70828870884032        1.06610636416453     
   3.16477757113574        4.11541498393363        7.26733734404344     
   7.62849164385012        3.61367955368495        3.34459269967831     
   7.36236090280044        4.06450612895887        7.34898292582956     
   3.55812434863079        3.76082941271017        3.35795202843913     
   5.29053025397510        3.78858234822256        5.40540265744186     
   1.41613854230397        3.78050413389675        1.48339833447455     
   1.48598952987558        3.62177744933473        5.22449537479867     
   5.34721367998949        3.90942216282894        1.26437459680586     
   3.58734478318462        1.82449622966593        5.60467285729657     
   7.46245138516490        1.80965426747240        1.01113732392180     
   3.12893044585707        5.66593527124742        5.42401855704465     
   7.24946790892128        5.71510244009085        1.42910592466332     
  0.301144303923407        5.70065863445431        5.27235728777905     
   3.39750841702886        5.70325704632274        1.61814640729529     
   3.57749957174383        1.90488015817614        1.27704616167778     
   7.14822294682417        1.84248764021417        5.43870538545605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.165691507365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.818805962605965      -0.787612026448187        1.24477472479306     
 -3.160676174376408E-002 -0.356156126442235       0.618732137055062     
  7.371339628761285E-003 -0.202815069624808      -1.001488964155560E-002
 -0.222969771676983      -0.707187470966929      -0.588692627454347     
 -0.650528302051429       0.217872045668467       0.112492500323590     
  0.471341246183832      -0.772143585435300       -1.42266695370042     
 -0.100439298978304      -0.527314409278155       0.571386361594369     
  9.899240469831010E-002  0.947691648586942      -0.926911430892250     
 -0.453588417130261       0.821458465866181        1.06974701738926     
  0.459065601612673       0.666690918491629       -1.48796956266751     
 -5.494627989247961E-002  -1.72939636839195       0.394955126797975     
   1.55824173029262      -0.925635891457678      -0.968101123815755     
  0.759333558864529       -2.56520876876919       -1.71889049482965     
  -1.55127615756333       0.597036344717560      -0.424423040382574     
 -0.162582763871334       5.751085862200477E-002  0.444863930276163     
  0.707247857905552       0.978859042058655      -0.188026811206546     
  2.243327062002843E-003 -0.113660469752238       0.151272623742389     
 -0.208287083457746       0.902530808268491      -0.648658521848570     
  0.687575200695989       0.169205304683300        1.76067756144370     
 -0.353146947179946       0.310934737367895       -1.48740920124823     
  0.655728567871197        2.23327666632652      -0.136920261217509     
  -2.00709598754231      -0.264369285762146       0.618360705590867     
 -0.579138271674984       0.810073302877813        1.02116991394414     
   1.57022046317183       6.307406597511563E-002  0.747427358866391     
  0.627120986915337      -0.945668508927307        1.87990911690296     
  -1.50575955528189      -0.178259155674539      -0.723991788177364     
 -0.108880232633361      -0.241878392326656      -0.112286107372207     
  0.402081559881898      -0.488666766869179      -0.144242561912150     
   2.12698914380499        1.11523252716634       0.152545251834490     
   1.21883436942574       0.130903119834571      -0.321725035774050     
 -0.449317413681479      -0.745767526801008       0.757031987223442     
  0.679511311494118      -0.619913646175795       3.882000252995435E-003
 -0.170313940807235       0.409633298737020      -0.751388483643406     
 -0.534762184507455       0.682844210380748       0.402318938267751     
  0.807870465632341       0.955041255426947      -0.911578796148564     
  0.185466909344293       0.142159833700312       0.382285969436832     
  -2.87838127028655       0.621813849802897        1.70788085058026     
 -5.852031300385224E-002  0.778262546121044      -0.718489739631190     
 -0.417923063594189       -1.06454221202721      -0.113369462178314     
  0.288861349377259      -0.373573235380482      -0.237330929625527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7186519589698        14.1175945895956       -25.9950987943078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6881311798235        11.6590008099907        9.55088842098898     
**************************************************
     Configuration num.    641
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.634683249667971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84178087649262      -5.996424983229815E-002 -0.165689435599991     
  3.845781249900478E-012   7.75907861449001      -9.686694421285602E-002
 -1.691787957936927E-011  8.346377381481720E-012   8.03065313124492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64177466315934        2.10402535581045        7.22257486317522     
   5.49647853026331        2.05274772074978        3.27163512525556     
   1.51199105259041        5.88424561603071        7.51123528306296     
   5.42357741485965        5.77888589844058        3.21268135415198     
   5.37664485169810        5.68090189049128        7.37416441368658     
   1.53360204321417        5.74527612089501        3.41331634774223     
   5.51256079658240        1.88369297251640        7.23101100675256     
   1.43005395651668        1.67299261341437        3.80800605054007     
   7.41666763918932        7.46028508218061        5.26403064553798     
   3.39978641017112        7.67242714723335        1.44441918867898     
   3.47604266039826        7.66295390235466        5.36263073557666     
   7.34362572737995        7.69462168113606        1.29827168623443     
   7.35032278394675        3.94030587962339        5.41763148112319     
   3.43804837997719        3.78927640304863        1.40490069361993     
   3.41089907341034        3.81463037404573        5.33722133407990     
   7.34511969354606        3.72494984082195        1.32636588813928     
   7.05639829043228        7.48216943481337        7.16576991999594     
   3.38451237498971        7.45834210179834        3.40258360331947     
   3.46707624793151        7.51027483267696        7.26765388392173     
   7.61228474722395        7.62018259685039        3.32569935291777     
   1.51596554156382        7.63784571897316        5.65718462056726     
   5.48917521779533       5.578832064077040E-002   1.50587512078497     
   5.51126970779999        7.31795445639969        5.04023987075292     
   1.39225293210521        7.72246035096320        1.06161436293898     
   3.17102807401099        4.14997569023936        7.30876037465441     
   7.58129560307565        3.62582349983788        3.27538286387007     
   7.40861900310953        4.04747349227778        7.34876076417035     
   3.52096030487597        3.80256993830787        3.32462133162438     
   5.34108641143961        3.74862501772355        5.42764277616777     
   1.46641253449519        3.75339190906790        1.49311857104498     
   1.50610818984828        3.59798303000976        5.19733229245910     
   5.34923462853582        3.89772652294922        1.22036041425875     
   3.56707970919151        1.79250513095698        5.61052475755116     
   7.48602036379698        1.80558358205926        1.03205385670316     
   3.18776179294958        5.65231520669783        5.39427324314911     
   7.21698366640929        5.76960437825459        1.41186140982188     
  0.294167988179348        5.72703635019267        5.22560927496585     
   3.35716064896582        5.70824181606247        1.57063327720027     
   3.63307828335599        1.89538663666437        1.26900680443664     
   7.16424064011738        1.79499252130295        5.49967836923049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.148287872606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.754092403412127      -0.707349580583977        1.36552800297894     
 -3.229568788821650E-002 -0.468431710717428       0.492188491966784     
 -0.120799028218837      -0.111895508991695      -0.131276580199008     
 -0.247677852640052      -0.212893426693299      -0.214372769007141     
 -0.510442016199679       0.274117761145455       0.104814241503089     
  0.726234083145049      -0.765981829086815       -1.63271144571288     
 -8.430765765538334E-002 -0.527884665952723       0.689309810427741     
  1.150380437601836E-002  0.641766284133693       -1.12805652485369     
  3.762055237191059E-002  0.921630732879731       0.588059934489306     
  0.319616008281819        1.05369712963507       -1.63996611690350     
  0.129232212698857       -2.21760321737793      -0.151319925320943     
   1.50407272276978      -0.399662433786123      -0.738496942158124     
   1.07847155547603       -1.91981860382636       -1.99873883397029     
  -1.39322765806379       6.686671727207792E-002  -1.02456608216561     
  0.380449755288535      -0.455527918014971       0.550980436160997     
  0.961102992974029       0.832383688588778      -0.803170006523668     
 -5.957992172575763E-002 -0.228442929346435        1.21274321534545     
 -0.262831659059661       0.991693202049750      -0.431405605957635     
  0.929653832259042       0.140329824425169        1.95805672080756     
 -6.086283391191092E-002  0.552783664916147       -1.50960556413781     
  0.655178727642821        2.10031318365546      -0.311138226035515     
  -2.42059181066552      -0.175086045319947       0.474930099571912     
  -1.36272295743408       0.197353508607039       0.305494086210400     
   1.56680626239066      -3.420695421891406E-003  0.814289948367079     
  0.627706940020610       -1.16144396331540        1.07842718148252     
  -1.28791772619696      -0.238854003086972       0.423884679278510     
 -9.957370418814633E-002 -0.119076299687111       2.020895118901669E-003
  0.717378203665482      -0.591335294705279       0.860592212286848     
   1.10074485783430        1.02568508671039      -1.961430467010972E-002
  0.340896805326365       0.177276342458537      -0.361979039669696     
 -0.802476403590706      -0.359352450004377       0.794433028321855     
  0.821097244933144      -0.408309558957370       0.169252287408743     
 -4.079499632271696E-002   1.08900049002385      -0.762609512899010     
 -0.601963554721876       0.831511131351352       0.307674433191002     
  0.683467203753952        1.35738249956642      -0.716508447222406     
  0.316824316765291      -0.916853678074939       0.229650073456468     
  -3.05076681447290      -0.210281763371910        2.22038197790903     
  0.182157262152499       0.721218128892226      -0.577618197940855     
 -0.414748691529392      -0.788807171907411       5.070334855231452E-002
  0.489841775031899       2.461924131875883E-002 -0.532133838406901     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7809464506273        4.09891854922608       -23.5873855993325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.9478593567561        8.51729541548661        5.83220492138787     
**************************************************
     Configuration num.    642
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.634683249667971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91011851075702       1.876880246198353E-002  0.128951439392486     
  3.483005140580766E-012   7.62129122507513      -0.156925895640315     
 -1.712142693192429E-011  8.481433194012768E-012   8.17286549531869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66915369318316        1.56151336809992        7.42683919561892     
   5.28197218838574        1.71404620514782        3.61488078449961     
   1.72595652378203        5.38178803779090        7.51814883211820     
   5.62717797322371        5.48651061742585        3.22185110362935     
   5.42946621714518        5.20237480683445        7.67286070634168     
   1.57591910573934        5.22842490105492        3.38843629901441     
   5.38276994747679        1.47817386944236        7.64533898964010     
   1.48379625944735        1.27886560398179        3.50205854538901     
   7.44825498974715        7.26088392401159        5.50313142724508     
   3.65047498694523        7.21257512180012        1.50277795059866     
   3.64755930568708        7.16263149931436        5.45919842933512     
   7.59931866099835        7.27148483471260        1.40128406545499     
   7.43339956673571        3.44493881021432        5.52694162244828     
   3.65640684224208        3.45835791659169        1.45447924170782     
   3.56941476212047        3.45731170091803        5.51558392897343     
   7.80349045073467        3.22836947858388        1.46983923707181     
  4.466296177309449E-002   7.07563913849953        7.23416929522747     
   3.95177091591932        7.32080592442036        3.45573622650550     
   3.46101419317381        7.00515980009792        7.55951797857672     
   7.14744446321244        7.52612373472517        3.66344754530095     
   1.92646248094713        6.90909826261725        4.87874608705919     
   5.60190684265515        7.27206587332000        1.16945780965182     
   5.48541084172210        7.34352646684111        5.69717178547760     
   1.59520147024178        7.23052961944103        1.37638785114722     
   3.79722560046193        3.20685250038099        7.47995934145087     
   7.45872729462268        3.22825244710313        3.59560388568808     
   7.67596575408245        3.69887395086511        7.72330343231059     
   3.50409340806892        3.95310819334845        3.45525189364313     
   5.50323205389729        3.22095972812675        5.57917294829398     
   1.76438821006084        3.59209628680839        1.35588481045223     
   1.54513248959626        3.43611795737902        5.46928775070623     
   5.72505412574680        3.30924818675689        1.62394783316998     
   3.40163060223214        1.53105434535186        5.68298745325589     
   7.54324926223159        1.43472759807858        1.24493486012600     
   3.71445011927997        5.27056723474293        5.56342805259458     
   7.48862865222475        5.33644394749125        1.65386681915387     
   7.55651007897328        5.32006523818184        5.18908913833102     
   3.77061294716608        5.38765963742705        1.63226265339599     
   3.55298015596912        1.48294545200739        1.47413350433455     
   7.81656940809325        1.51367557062219        5.97261017372749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.432240400434     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.123643049945205      -0.101077919670166       0.566469478455207     
  0.992258864113015      -4.885509918317305E-002 -0.525984817212550     
 -0.726858665662302      -0.692637997246113      -0.111167819174252     
  0.437162653223175      -0.728274339269179       0.967790678487873     
  0.895175118256377       0.181594699127539      -4.725570770617803E-002
 -0.896212436235956      -0.578561158345729      -0.591161612296247     
  0.784555585276910      -0.262140768571965       0.298266889365366     
  1.973903603909280E-002  0.592567268659692       0.587645910044264     
 -0.197643657918048       -1.49268862322104       0.827558778555600     
 -0.703683713962860        1.29798662658098       -1.64460472707127     
  0.149202687004043      -0.180427666454341      -1.875315592830883E-002
  -1.47758080527115       -1.53588392746681      -0.483801713484020     
   2.16883422039864      -0.645710611026813        1.06589663630613     
  0.751229542059270      -0.338863118044972       0.394953691696829     
 -0.984514429000612      -0.758331216087153      -0.879979192104462     
  -3.18365528340202        2.83008637443869       0.376782263494803     
  0.103459902285168      -0.296129138252274        1.45994933469616     
  0.267077510800288       0.390592042373389       6.937854023597874E-002
  0.216615304613155       0.589592501251132      -0.196935410744874     
  0.447904403225352       0.785783487687488       -2.73807216857175     
  -3.51770684644025        1.35159943278983       0.738202024915993     
 -8.200649648609927E-002 -0.218837156363482      -9.050746929510838E-002
   2.63941664086279       0.427840991632760       0.827183948957348     
   1.34426643637897      -0.293568881122394       0.754313448921043     
 -0.595461710669721        1.00545119539992        1.77939868890689     
  0.446602651732378      -0.722497849075957      -0.927858384612856     
 -0.190060691406903      -0.109796438705471      -0.689482060484783     
   1.01873883306160       -2.21638208363790       0.640174279329459     
  0.518144502447683       3.189097664396479E-002  7.192155993914150E-002
 -0.354555301138372      -3.863985764754668E-002 -0.315414699356911     
  0.469048862428631       0.294599211061931       3.297139865370100E-003
 -0.856893294658392       1.433854936184026E-002 -0.491315315790282     
  0.165604264946185       -1.52343281713796       -1.06989606531491     
  0.752802747106045       0.587805937033423       0.107521426483562     
  0.566086176895345        1.60283587516612       0.624055846892215     
  0.729703429078768      -0.110541126864298       0.143062316188360     
 -0.830407001038831       0.909192302302887       0.531016939672027     
 -0.327315182720212       -1.48234080033653       -1.62007874059294     
 -7.202097688485082E-002   1.11885375770051       0.434532993990562     
  -1.00764688053194       0.327839444346620      -0.770509067088869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.52123531967833        36.4733430755514       -48.2898486577541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6471478352165        11.2330343540275      -0.329002219606029     
**************************************************
     Configuration num.    643
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.634683249667971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07580715586610      -8.684566202226775E-002 -9.104392000621817E-002
  4.045959646699593E-012   7.66455413290227       1.457988486373239E-002
 -1.631073512269150E-011  7.673193671502251E-012   7.93224689389027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.731518527760478        1.29414144789248        7.60370130116837     
   4.50485036772179        1.56706153568561        3.35486198223893     
  0.875016765049093        5.04957238769899        7.57299979355484     
   4.49905266261680        5.46611709011840        3.21715462845485     
   4.68521154569731        5.41867043314143        7.37768356710128     
  0.760369694520320        5.23587973410099        3.41721662265085     
   4.78121008828507        1.63916193051546        7.35256019666731     
  0.618414696618310        1.46213864663891        3.59184356851727     
   6.59718825560596        7.18320465574868        5.41340366243533     
   2.58317532341131        7.36071799287366        1.42825467631864     
   2.53696791105723        7.25536715265826        5.53709835040320     
   6.59004414069701        7.31866612178664        1.50017544931705     
   6.67486690561064        3.41811198898218        5.29233851753387     
   2.71800909355181        3.37382724881428        1.39593480042230     
   2.72382910973764        3.48638337493758        5.43613759838872     
   6.55114518264862        3.40245131498342        1.46042640028646     
   6.64170884668315        7.46819952541195        7.37636572531060     
   2.72422423696528        7.16746156576195        3.34267708949945     
   2.86814329196877        7.57619957077397        7.36894687227121     
   6.54820755144024        7.04390561821390        3.46190774647668     
  0.456009080287638        7.09121626947125        5.41412044975622     
   4.63351973896874        7.37811313394927        1.41808781484599     
   4.58456937461464        7.24331290755562        5.20763975743088     
  0.560698550268617        6.95651185089474        1.38705494689773     
   2.71209916212228        3.32468011583053        7.36556799440043     
   7.02387209218659        3.44506664717687        3.40642051162585     
   6.89061323292283        3.31024663515859        7.45947979740181     
   2.96626436551920        3.34571139362944        3.45495467215836     
   4.78380366477147        3.64878479846387        5.41869838046919     
  0.895058001128522        3.17513939729618        1.52530214107199     
  0.699893209592460        3.45449876266883        5.22802751285366     
   4.83481381636752        3.13767000523351        1.21667702321024     
   2.50703393358719        1.53041790681987        5.12285318954551     
   7.10184627851976        1.52340450693767        1.55162492381083     
   2.80205630214071        5.37596176801341        5.84403347784484     
   6.24117025361743        5.38589650205650        1.45566842542890     
   6.44788336970470        5.38913165890925        5.89911414159439     
   2.69544298686591        5.43596111693138        1.26230415531270     
   2.54778830854553        1.53407612489256        1.48389150425233     
   6.67749589027599        1.43723811914605        5.38823289606812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.457986441485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.11186767447972       0.800722023686973      -0.503104032247205     
  0.405926835706089       -1.22960829752897       0.561142031638867     
  -1.41228238995783       0.498699801349280      -0.630189034254659     
  0.343359144872193       0.214514791936206       0.715499547594615     
 -0.205728443021286       0.386744984845137       0.724200593949966     
 -6.373711148804030E-002  0.514363085749227      -0.162074016441281     
  8.173564088466710E-002  -1.07020725743015      -0.890711381090772     
 -0.226979248573063       0.173590671461328      -0.232564744855165     
 -0.212782667960935       0.587212806467511       0.279944082483811     
  0.507198173016790       -1.88032492896989      -0.385602059767493     
  0.678877027776830       0.281310142055660       -2.04973422517139     
   1.18509792106148       -1.32436047136346      -0.770994339063856     
   1.12551630928549       6.436315964525322E-002   2.07054924424123     
   2.07227506778454        1.09030228732630       0.413936089131518     
  0.257023879052225      -0.801402315272965      -0.712579534264067     
   5.81885919140415       0.869990326568617       0.766108512984539     
 -0.348874893257694       0.169383486309875        1.11846774329404     
 -0.870752967532251      -0.259409388206824        1.26848877031909     
 -0.339123456614469       8.074156767577144E-002  0.919859477614040     
  0.399187598239229       0.293163285565554      -0.416556360719111     
   1.62392544011571       4.116680760053078E-002  5.216011055261139E-002
 -0.543493997275443       0.930002501060464       5.498081414617900E-002
 -0.193709166856960       0.458285295742940       0.293956878061527     
  7.227797377447041E-002  0.394043158600286       0.207276063481985     
 -0.170201205359138      -0.556652871338043       0.576120296101082     
  -1.21459263728870       0.285797667875954       -1.19025766317112     
  6.367262440994380E-002 -9.437456878243425E-002 -0.580473964580569     
 -0.440003177468202        1.51801350432476       -1.07117054412189     
  -1.59610406134526      -0.884611083952499      -5.761505792255985E-002
  -2.51796803063480        1.78808516824924       0.276609000100407     
  0.436082589386270       0.525906047898163       0.692937452969098     
  -4.76337533056355      -3.075151931844090E-002  0.598919316665676     
  0.408148251384741      -0.432750422234705       0.594036298143819     
 -0.845970458111567      -0.427274099500331       0.163104720979583     
 -0.994163806029665       0.158001685346395      -0.766770648218389     
  0.289154389686976       -1.16604455109435      -0.386365863942273     
   1.49106426543199       -1.51679847632622       -1.41965069666421     
  0.243471907099141       -1.51816611463970       0.386833625503701     
  0.714547159238018      -0.267711195437256       0.286489867817858     
 -0.114554320895755        1.33744785891823      -0.794839895414887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.95030865215599        6.11041963796342       -27.1640298173041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.38251560238408       7.755465132391703E-002   16.3511559328458     
**************************************************
     Configuration num.    644
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.634683249667971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07003997656853      -8.837326774620997E-002 -9.800989660423234E-002
  4.057183036221030E-012   7.66354046275728       9.119761687120208E-003
 -1.628629908581309E-011  7.655764204694933E-012   7.91983319338621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.750290525529610        1.27462577489752        7.59304065738285     
   4.48577588567792        1.57360185463469        3.34959055746704     
  0.876062009131315        5.05459472918795        7.58510689157762     
   4.48346198669778        5.45184402664421        3.20697496637214     
   4.67850944693928        5.37459459510814        7.35457287309383     
  0.775685624034582        5.24623291765620        3.39034668389794     
   4.76501556694438        1.66384263731680        7.32979556308568     
  0.635844106280992        1.46131106294548        3.59631095810565     
   6.59791140579408        7.18477078346928        5.39895486764896     
   2.55029121338966        7.34463133881969        1.41549893435695     
   2.53576608020572        7.24392541429151        5.48801893180851     
   6.57395678812911        7.30632364825155        1.49611727190548     
   6.65801501902701        3.43003851791367        5.28473334038553     
   2.72016476718826        3.36197289106001        1.40299510346829     
   2.72876343953871        3.47616570614322        5.43440876384274     
   6.53760017538325        3.39534325801981        1.47741100953484     
   6.66816538259279        7.52930406856914        7.29835883944496     
   2.69716929611574        7.15572308069227        3.31568390096717     
   2.82503829996586      -1.037941160434060E-002   7.35833024865413     
   6.49301731106160        7.03260797127520        3.43510530037649     
  0.468528900733578        7.08927555595212        5.41827977688314     
   4.56686657833243        7.38545040019197        1.42506091749098     
   4.58229414751702        7.25704093811175        5.21719111054012     
  0.544163957811386        6.91650339931303        1.36802515528987     
   2.73948751874045        3.28241165877196        7.30686243876814     
   6.99940329187392        3.39882202759568        3.40370225370611     
   6.84622219149682        3.25112550002031        7.43138628749580     
   2.96414857455512        3.31616850046523        3.42428495205438     
   4.77653037763877        3.58829384558686        5.39987588102471     
  0.885635062055559        3.17132066773776        1.53640380836110     
  0.602981558229809        3.44236055812363        5.23059975261478     
   4.80509017670406        3.14352915523555        1.24102985070281     
   2.49311450764722        1.50954518940611        5.13327567649508     
   7.10552767846549        1.52469639662928        1.54007975469769     
   2.76968928436358        5.39638772833282        5.78738374899554     
   6.17663460350572        5.39145391257644        1.39896440043346     
   6.39715445990053        5.40932094437216        5.87176755293983     
   2.66860162602016        5.46437354281989        1.21347329185520     
   2.55135573602577        1.56081942051224        1.48808251480668     
   6.64917216770074        1.43111868612356        5.43997695798368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.007778989213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.38492510516188        1.15713805747066      -0.656934192909725     
  0.621011722854963       -1.41406338375321       0.588466155875183     
  -1.55038850297825       0.176684163611082      -0.962724008385110     
  0.353383925108396       0.255189062168336       0.678054621873202     
 -0.498562445993800       0.463123165619229       0.682323744029200     
 -0.206502775722957       0.198452829388259       5.740917468206296E-002
  0.196413941810708       -1.22422359986155      -0.841210271794631     
 -0.401554395891633       0.316129032393374      -0.269190209749202     
 -0.178334942901762       0.710375880600309      -0.325066266069481     
  0.645631088976846      -0.650447252106753      -0.462478159233828     
  0.804438113020388       0.802586932271006      -0.934065100071701     
  0.713541522057906      -0.933273664962609       -1.06708914598645     
   1.40692132717667      -0.195747566515803        2.16195670505413     
   1.76552125594734        1.81924003237428      -0.194263399066548     
 -0.252308102628445      -0.501817016751576       -1.59867328714442     
   5.40364281074448       0.642786514035533       7.215767063518469E-002
 -0.472232392423933      -0.286990375209109        2.03128107361649     
 -0.868673634787084      -0.377548296077350        1.71665813790257     
 -0.328553006910771      -0.391486420440557      -4.608195350989843E-002
  0.627028873607947       0.364881400049255      -0.261047297201835     
   1.27459562085282       5.920788462642112E-003 -0.137339699226897     
  0.383225630064338       0.842583733804113       2.909154461435567E-002
 -0.337716146734012       0.421835437853371       0.195458584037545     
 -0.200805057838736       0.527318767026418       0.363502041879626     
 -0.339895320377376      -0.354497375666760        1.82464039265369     
  -1.25705102803675       0.493333327111786       -1.36678955258336     
  4.475198592862294E-002  0.284499225053261      -0.264382963971564     
 -0.629839055225286        1.70586240525087      -0.749901884405729     
  -2.19521219854231      -0.568399263506962      -2.375655730485446E-002
  -2.28586725956703        1.95449266818249       0.183018772528907     
   1.51710428131106       0.550712297778433       0.722689982598398     
  -4.16891172319429       9.555752015024714E-002  0.589123470773706     
  0.414142356300468       1.836298633283056E-002  0.363619617652128     
 -0.950595621836173      -0.808636003725853       0.258739739934786     
 -0.675339546959610      -0.706895766557575      -0.591641169309465     
  0.434858859990280       -1.28577196817334      -0.117884368614491     
   1.56357695404343       -1.95942866323692       -1.33896148929056     
  0.449694896984175       -2.12972373787951       0.490243152015488     
  0.608035899214127       -1.70447609149473       0.349166398955266     
 -4.778253440738400E-002   1.68888423844618       -1.15669162279109     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.34719894467030        19.6797734131346       -12.7255605554619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.74027492980423       -2.13277789279267        17.3069655262503     
**************************************************
     Configuration num.    645
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.634683249667971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86183977614952      -3.701775727478404E-003  3.470643080922108E-002
  4.636793357427188E-012   7.85545991256897      -0.207252925839791     
 -1.607511313631927E-011  7.483653552552463E-012   7.80175218434869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.474262157221245        1.27663764454677        7.52517781500576     
   4.21183523636412        1.43916849344831        3.62718665506288     
  0.491885176591280        5.10681946908836        7.50257443265324     
   4.46937801277199        5.33506337485044        3.71488414393516     
   4.23625376520279        5.39206859496543        7.44456506261072     
  0.601281119727269        4.86913454242514        3.62643542126132     
   4.27393673386366        1.53684222068137        7.55305826479458     
  0.348399007664355        1.30158265582700        3.38803117301526     
   6.32148428334593        7.30319206609008        5.58050343835715     
   2.16333373413547        7.29709050027894        1.55876930212798     
   2.31298853534714        7.39242261021207        5.40177249713157     
   6.22511170328371        7.17407343956906        1.60902261466989     
   6.24654306171968        3.45642617388264        5.73867199896396     
   2.48232062505170        3.46965778984157        1.65997570308863     
   2.48577677023538        3.41536122932433        5.56816659941647     
   6.27022183852604        3.31287881533801        1.74334024657927     
   6.15216428039593        7.21292913581969        7.44491229053588     
   1.53529842353963        7.07626131588683        3.45660584827903     
   2.68733474020570        7.58734869647851        7.30526595231001     
   6.14608047410803       9.637309914866028E-002   3.87162502553404     
  0.341361773006909        7.04825464745209        5.99971456861604     
   4.25217109057309        7.38525960156532        1.85896420011244     
   4.27613974562982        7.29922585888364        5.32828953415840     
  0.249214595153565        7.24081367801425        1.17108578972296     
   2.53561419333070        3.47545839609489        7.51674240328222     
   6.07255109446951        3.17147463839506        3.70857905198924     
   6.07429459900711        3.77238845787130        7.65902154969096     
   2.12795353098244        2.84102693795291        3.73351406501988     
   4.37971332748318        3.65134230478105        5.51931492809804     
  0.514301118352639        3.28443233975016        1.61852152186853     
  0.385564223672651        3.16310290914864        5.83342943202527     
   4.38411163908557        3.61494611650989        1.58908974999785     
   2.49033458568594        1.52619670384099        5.72887137196848     
   6.38042884746083        1.28292351903681        1.67614799524533     
   2.15218027572772        5.53227401797257        5.54588823252011     
   6.41709510236369        5.44397322933048        2.22441546061049     
   6.18882434795577        5.43031802959666        5.42984646062817     
   2.09187374693068        5.40208608912035        1.71145128454765     
   2.53702382097304        1.45352107268382        1.63566756439861     
   6.22667281532422        1.61426560562126        6.16084103659740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.073833547063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.538834317137262E-002  0.542663009894661       0.267003844663288     
  0.161282368198100      -0.194365920399120       0.138391105321389     
 -0.383497424363622       0.352278826615821       0.145539361793225     
 -0.370228543641880       0.549380935822274      -0.559634402462912     
 -0.128359674002480       0.949941377868490       3.332888432817980E-002
  -1.20226439978127       0.687313904562450       0.467265831020769     
  0.125040331498272      -0.546601720940374       0.559629185225596     
 -0.593522241429606       0.270532927860656       0.488360221291911     
 -0.864556711935072        1.81362059802089       -1.11523799885566     
   1.43946199460880       0.864064282676741      -0.435649405576255     
  -1.02835979741478       9.644277600832672E-002  0.173674216862382     
 -0.543340438382770        2.66763935357292      -1.584044769475013E-002
   1.37239646759105      -0.531831312487001       -1.12543914762557     
  -1.76822202639006       -1.92056620604485        1.01987137700889     
  -2.00093941778840      -0.483760912921608       0.138305064136143     
  0.723175248398460       0.171418342831777       0.447333834113324     
  -1.31516853130190      -0.658145156855174        1.41317718127378     
   1.39579366512364        1.44962585335443       0.808963351227694     
 -0.336249882588584       -1.09622361915694        1.35915382616514     
   1.46061106891255       -2.18747178656783       0.388642378709249     
  0.360283223761130        1.31207672277909       -1.36508652683740     
 -0.453586709689110       -1.22220810763674      -0.123459982809032     
  0.103224074846256      -0.138017656810207      -0.570687062828452     
   1.10732557208576       0.177167022974242       0.108236253511844     
  4.082134182815880E-002  0.703356034693822       0.455283998420107     
  0.965629387677287       0.139215658377915       0.203444071658520     
  0.933980883225806       0.327810524930041      -0.352090341850281     
   1.12970898390788        2.34595484839895       -1.29522247633146     
  -1.41699730668716       1.955191840370244E-002 -3.181149330170385E-002
  -1.36827564781973      -0.235486812419342      -7.636698063145290E-002
  0.265568491382664       0.919462328201344      -0.542406645792904     
 -6.032604986524934E-002 -8.762542937182750E-002  0.989591575738814     
 -0.123067048311556      -0.917802453012285      -0.302999950026144     
 -0.327791483119986        1.78371757437168      -0.750585209200385     
   1.19981838957503       -2.81500612891492      -7.721209146215392E-004
  4.670018630978071E-003  -1.79399415604171       6.391864753358277E-003
  0.739880488164290      -0.461441064340609      -0.401923043554301     
   1.04175901305375       -1.21165198410188      -0.479620562195472     
 -0.386811552435751       5.376088740227403E-002  0.186185167399659     
  0.117967443015669       -1.72108940623987      -0.253117549019733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.08899657217791       -6.96181898132209        21.2446662771176     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.58325224808201        12.4441543963306       -6.61187625731374     
**************************************************
     Configuration num.    646
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.646682017683488E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87576260508051      -6.232270716129040E-003  2.471479157627728E-002
  4.612442745552907E-012   7.85037232303051      -0.197047944498040     
 -1.608822341615269E-011  7.484799190337014E-012   7.80826995871130     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.460036662178026        1.24829738757418        7.54032550104631     
   4.22610357009106        1.43761152943194        3.64739762350698     
  0.476764979746360        5.09075567322413        7.53113836024540     
   4.45839626067847        5.34388719131069        3.72429024357900     
   4.23749976394213        5.37492109983020        7.43677716995019     
  0.582071325866066        4.87806954039498        3.65555817867499     
   4.27705175937373        1.54753752390166        7.54510182075190     
  0.335539795806431        1.31045139246132        3.41243710214143     
   6.32367900299563        7.31055919310810        5.59234976397219     
   2.18848735445023        7.28314224909168        1.56091914742182     
   2.32033471301967        7.38783484763189        5.40538553463773     
   6.23319155183479        7.17828730154345        1.60513783618518     
   6.25960734213133        3.44877157243186        5.77753857817577     
   2.49450735877835        3.47275217092976        1.67993349311467     
   2.49123405167956        3.41554120591221        5.57588866322067     
   6.27766995232040        3.30756573170880        1.75445865964136     
   6.06752741418985        7.19482592569449        7.49956726392010     
   1.51733642842062        7.01578362344671        3.45522527303533     
   2.71385734483409        7.61668891578982        7.32461322276434     
   6.11246628304402       4.826832050017990E-002   3.83128743358644     
  0.376271438695257        7.05217371062953        6.00086202998274     
   4.22142930717513        7.39244323069912        1.86950774962717     
   4.30794483303639        7.31718444584803        5.34920320371492     
  0.273071278954902        7.26877942595845        1.17605349700076     
   2.53531863576749        3.46400084462266        7.51887759142887     
   6.07569329252783        3.12056497251075        3.69613426338086     
   6.00697883511843        3.75784821478451        7.69892925130378     
   2.13267331214014        2.86499250224315        3.72096936182784     
   4.34326974285847        3.66529949549590        5.62309450992415     
  0.543063955548215        3.23812687809551        1.63982049051164     
  0.409958645105319        3.10168655583918        5.79302110614273     
   4.33707943338785        3.65175775883213        1.58808634777652     
   2.52940244854429        1.56574513478889        5.68676668264556     
   6.37124832361004        1.22618663965088        1.66514729432047     
   2.15678542905101        5.52014664678909        5.52635457763661     
   6.42431469006253        5.42459899206356        2.27032678194260     
   6.29127593273221        5.51540167809221        5.43655476072750     
   2.08731097002636        5.37624120676323        1.74131099033500     
   2.55373587810046        1.45410612330043        1.69953780701845     
   6.29030425710382        1.60729688618506        6.19642104172630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.662092713617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.210918587924374       0.784124311066979       0.253872686478082     
  2.973372078521800E-002 -0.146045155237237       8.087815734696693E-002
 -0.289797011378428       0.312678606326109       6.055847330517389E-003
 -0.160504111762789       0.453462421628195      -0.364244851394423     
 -0.313758765345345        1.16298574776032       0.199887054723691     
  -1.26189313807032       0.345302671547873       0.426910893644372     
  0.207409924277178      -0.475796238629344       0.634579271369073     
 -0.514544697300068       9.059690759113145E-002  0.538397106840324     
 -0.350503932288485        2.96751930082039      -0.497878154844732     
   1.20383834250212       0.785993748448267      -0.226836808513434     
 -0.900489780172744       0.244731962640902       0.405409156535237     
 -0.525413592872653        1.55933865468012       0.656688169421378     
   1.10668731717286      -0.142049317456350       -1.44906161896271     
  -2.59396624561266       -2.31325648430865       0.879034481498068     
  -2.83492351664668      -1.621609515513178E-002 -0.194800497795753     
  0.380845526198416      -7.405747118901223E-003  0.476812381818374     
 -0.783825337948394      -0.721346523166153       0.125135475019641     
   1.58049483165084        2.07081865359297       0.785719656431420     
 -0.630864216528586       -1.20217620110943        1.05538768255579     
   1.75129828338788       -1.87607753768360       0.755143385209865     
 -0.194651534032045        1.38256276181625       -1.03008954542917     
  2.163910231252483E-002  -1.45670573279771      -0.108998948522351     
 -0.201360122474138      -0.156126168818464      -0.562891450160753     
  0.506161211263896      -0.176632604849876       0.192439108756946     
 -0.203392798065642       0.689894483488737       0.833613817468123     
  0.763325718518585       0.414165498334971       0.851036374107108     
   1.39917124636197       0.270560271610878      -0.767819589088671     
   1.25743941352396        2.41078814453078       -1.06068654268123     
  0.451347496277516       0.283210898394822      -0.641761732819827     
  -1.97137094282301      -0.154472963381428      -0.202981918417706     
 -7.929495675234269E-002   1.16696985542877      -0.323886373336516     
   1.47046015224264      -2.941918700882054E-003   1.10245802509875     
 -5.593131409712047E-002  -2.01940892228843      -9.384814425970493E-002
 -0.179725336686194        2.69535184276931      -0.697619611680270     
   1.27050387531906       -2.60577323461384       0.238521848410316     
 -1.556473908403255E-003  -1.17301825974744      -0.499024625916577     
  6.942968891813768E-002  -3.08533338912679      -0.620987323735616     
   1.02138760154560      -0.789155847403547      -0.687740220292653     
 -0.350185028261208      -1.941907108280310E-002 -9.593926048174196E-002
 -0.307622984396602       -1.56260180781658      -0.367598931878247     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.27756379739367       -1.74124440165970        13.4236673029487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.99202988583350        13.5500106076161       -3.77844479246435     
**************************************************
     Configuration num.    647
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.646682017683488E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88924814037676      -6.746094166689772E-003  1.821958025158536E-002
  4.585713320627061E-012   7.84542862039980      -0.185033098447916     
 -1.610104308631996E-011  7.497461617915354E-012   7.81437531763702     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.447826150212092        1.22305774596170        7.55575288405834     
   4.24181074076623        1.43714022174106        3.66952122251526     
  0.461685988146239        5.07658549900563        7.56170127199110     
   4.44812060219486        5.35517208530428        3.73583994038309     
   4.23787043975291        5.36206952556482        7.43354355363326     
  0.562335895570185        4.88855294745319        3.68670967895757     
   4.27944722247272        1.55725281578604        7.54122271045260     
  0.321786737784624        1.32016220948826        3.43806442443173     
   6.32497879020845        7.32648726740355        5.60773524843728     
   2.21455058175203        7.27166746593526        1.56564710383793     
   2.32541812499884        7.38362032146645        5.41132835058519     
   6.23977377439480        7.18623900789386        1.60733098539215     
   6.27656928141065        3.44271037451743        5.81537335408669     
   2.50164038557481        3.47223137063722        1.70553861640787     
   2.48860921811982        3.41383502397230        5.58541427438748     
   6.28669534294754        3.30394044270867        1.77166783468772     
   5.97350729425852        7.16653579029011        7.55449354510035     
   1.52753945053222        6.98533961599471        3.46859089243370     
   2.73650319313356        7.63060965830217        7.36442172516014     
   6.10806455608504        7.81950877490422        3.61912476795729     
  0.401426068601770        7.07588873353398        5.98865041437896     
   4.19084405328110        7.37669484726288        1.88011718262191     
   4.34211628627221        7.34278089510785        5.36793094917419     
  0.301716712407171        7.29216106925152        1.18349209480415     
   2.53813533953252        3.46205651632575        7.53556061909676     
   6.08847002385488        3.07811315221530        3.70265537188061     
   5.96491942197540        3.74695151569359        7.73069446734633     
   2.15645760736697        2.92361259792983        3.69470337232243     
   4.31274625013117        3.68031018304926        5.71610759278270     
  0.546588281513446        3.19048458837183        1.65948964490688     
  0.438009804120668        3.05383726242569        5.75123471323512     
   4.31155690971848        3.68969492169134        1.60850585180746     
   2.57431524081834        1.57648580248319        5.65356766335176     
   6.35902101832700        1.21710784102449        1.64745442314804     
   2.17635963462849        5.47049817615211        5.51413629607883     
   6.43493149099525        5.38974935908743        2.30704653648812     
   6.39409606801379        5.56109248582327        5.43188641074253     
   2.09872757461714        5.33920586422823        1.76777436065559     
   2.55698610339640        1.45781235154096        1.75990708050527     
   6.34982254368772        1.57450721182505        6.23173803433768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.704065506103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.448969325324112        1.07589155517879       0.260762408298257     
  7.547084417180154E-002 -0.211606646545334      -2.591112270742806E-002
 -0.212127354171197       0.345134522242548      -9.815672651331123E-002
  3.767984331266262E-002  0.383953521010442      -0.287977672800046     
 -0.494045253244667        1.32135363070552       0.433593748511069     
  -1.28174882120273       0.183799601663230       0.343964559882602     
  0.331069935134882      -0.410862424683759       0.679334801294037     
 -0.355488504221491       3.521787341697939E-002  0.550875964571975     
 -0.209208203966816        3.13271937479563      -0.147918472819236     
   1.04669660937652       0.570742456664489      -4.227165029518560E-002
 -0.677745300769043      -0.188652324741324       0.675407084167441     
 -0.256871329099681       0.542877555777866        1.33011352250603     
  0.914219414009263      -0.311114632485991       -1.65160685612706     
  -3.06640650957572       -2.75725499038265       0.565461657618839     
  -3.35439635543940       0.190747834030644      -0.247373192187411     
  0.209378505760821       9.336815467934986E-002  0.393718771398466     
 -0.242868934023715      -0.655056402562495      -0.876670439453084     
   1.73641462634456        2.31392656485050       0.661482347172002     
 -0.926872282201696       -1.22096116168067       0.680130475389040     
   1.66067541308292       -1.25464546833365       0.853253125256019     
 -0.193792042176909        1.27375577217686      -0.673910484191895     
  0.326814376628299       -1.37386099378532       0.133411606386693     
 -0.632007504613304      -0.162302693094953      -0.468241733617153     
  5.039922165996705E-003 -0.436993664605429       0.247371046128434     
 -0.412726229364014       0.596745591414521       0.808181397681735     
  0.640274177661307       0.491815029740250        1.10669191903335     
   1.73748895704875       0.141231413118404      -0.796860204484114     
   1.22092796844176        2.16318025318754      -0.538298180290943     
   1.85934804985611       0.265431872979416       -1.12583385722201     
  -2.09691086825186       4.937986447759954E-002 -0.282958754884013     
 -0.350096022234693        1.25295029671955      -0.129953640768885     
   2.27513133935016      -5.259950556425125E-003   1.14425552293971     
  5.236491424592563E-003  -2.59467686793065       5.229739070644103E-003
 -0.154681918336186        2.79130618038247      -0.613850204408287     
   1.05106747233152       -1.61530305506012       0.314960840038246     
 -5.760278730634612E-002 -0.568865883783376      -0.975709752023056     
 -0.321133431487371       -4.20409298388259      -0.573319501273658     
  0.702876421159676       0.169870286912503      -0.731689363252464     
 -0.257038838879545      -0.331389642422056      -0.357969348641022     
 -0.729910760986247       -1.07983677542463      -0.542461806973937     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.99057904628084        1.31525399158667        8.98345197276611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.09732992551268        15.2796687367208       0.169282724808024     
**************************************************
     Configuration num.    648
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.646682017683488E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85731171800995       0.121566821524168       0.122857821892963     
  4.389463837646834E-012   8.05313544872168      -0.187344532633775     
 -1.557888115953604E-011  7.738070631482428E-012   7.83151993628469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.257739928392060        1.32675214266424       0.160490200091149     
   4.05452420695212        1.66433119584212        4.29305970476689     
  0.407012432728774        5.16486285291105       0.393523095891874     
   4.15659754953584        5.84918335671673        4.29864763382855     
   4.63899251874908        6.01840016890778       0.124313824082111     
  0.352091601363664        5.39280908290970        3.95459734243242     
   4.19235254408474        1.67593843615436       0.183258248367004     
  6.305934282384734E-002   1.26946143338242        4.12754567990203     
   6.33102058664696        7.55217301361499        6.03236403004439     
   2.39175635902191        7.46692143790866        1.93406646224804     
   2.28308190266147        7.58151005995126        6.03381461839535     
   6.17894269739778        7.47001889590276        2.11881776615285     
   6.24391931802424        3.62632390018295        6.02549079675755     
   2.37456483576374        3.39717243918308        2.12954914931330     
   2.18823176937912        3.50389338646785        6.04564685512996     
   6.11842929078055        3.61031397359955        2.09574548841959     
   6.49358319030037        7.47635106940196       0.124791900556113     
   2.58382015150557        7.63376629089415        4.02956542898592     
   1.93793179606191        7.41080018682712       4.401088920773315E-002
   5.83448425942480        7.89151963809351        4.05589243055946     
  0.418055999618567        7.52982770321439        5.60612491912343     
   4.28999269048553        7.57381706638465        1.89169391284723     
   4.24762264001221        7.70601496062983        6.41967110008581     
  0.325302760921877        7.42156394462862        2.25034329893648     
   2.62818354183401        3.65944621954531       0.135143440327955     
   6.51721875764953        3.33119473535974        4.21487081073865     
   5.84888968226209        3.92203974143966       0.249058905975151     
   2.14765909427239        3.15818702840985        4.16670174968138     
   4.19770530874583        3.63386817326262        5.57505120001566     
  0.344754974297336        3.14192465860907        1.81131151634635     
  0.257011057507562        3.24019371674365        6.45015948238726     
   4.30774130806392        3.76906702406634        2.46344746557071     
   2.12387197588077        1.44606061069802        6.33417480716382     
   6.16724389195355        1.70080723426933        2.11458974158077     
   1.97114909564385        5.50397911626708        5.78080348340294     
   6.27082812996459        5.55662849680025        2.62347335345806     
   6.22704807391435        5.60238367484561        6.07568046157110     
   2.11298534375805        5.53444059794660        2.26380323758479     
   2.33617155040026        1.53670923188329        1.89723855557732     
   5.96128032837881        1.37227921886552        6.28430699346132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.318464491149     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161595613449798      -0.251041843398499       0.655667314588446     
  0.929674043714448      -0.968473027096092      -0.604713527216196     
  0.295087677471493       0.877723240179871      -0.858734246714133     
  0.410392549929525      -0.957356339840888      -0.620580096713502     
  -1.83481260981246       -2.35705400039401       0.116558945865197     
  0.186765536313380       0.167638607797586       0.434803041072656     
  0.388640534237482       0.161672811492926       0.106420635928933     
  0.794407657932392       0.216017407768849      -0.671418017169893     
 -0.562171297769335       0.729212077081951      -0.963137418001722     
  -1.94938314072984       0.767290050803380        1.38738692379764     
 -0.540971101250242      -0.913822399734324       -1.31104127628342     
   1.24004120812965        1.64571752625704       0.641791289961045     
  -1.40441097064255      -6.336312873691348E-002   2.04162267673209     
 -0.237333827952723        1.82958737880574       0.322579808153760     
  0.900427251765649       0.300470623444184       0.551801254006454     
   1.34357056373774      -0.590602570448169        2.04306064086157     
  0.742921214384121      -0.154375900259295       0.987637366530817     
 -3.336772808874894E-002  0.522968445833943      -0.320582759251492     
  0.205079844552612      -0.619116277168197        1.03464932701669     
  0.670931784633638      -0.786083599069835       0.182677865496265     
  -1.79000064822701      -1.626658140239695E-002 -0.269315909927224     
 -9.095882421796517E-002  4.987721003885116E-002  7.980613872967025E-002
 -9.435624167827715E-002 -0.679605203373442      -0.695193474806358     
 -0.337930353163649       0.287918765591305       5.776131993250293E-002
 -0.194505583372988       0.429590106032525       0.333736505770246     
  0.203788510228848       0.264569446475859       -1.26844277931815     
  0.495604478356633      -0.549037559854600      -0.769302273144621     
  -1.36969812336359       0.378361957369508       -1.32399184056943     
  0.458614100281152       0.527865146077895        1.07610822972923     
 -0.159374088852442        1.18998106176582       0.257183076223686     
 -2.608210228498641E-002  0.585382148920259      -0.567889751742695     
  -1.57969685629302      -0.288956938820429       0.163200944967282     
  0.887764668289580       0.887525358385284      -0.167471209200147     
 -0.497752202438944       -1.27842047691975      -0.568393946830418     
  0.828792534591169      -0.553526177422455       0.498022262382405     
 -0.127705784046520       0.255252458520804      -0.919862386553207     
  0.162593109492023      -0.758675284976625      -0.994047040844696     
  0.481541792789330      -0.834795416198924      -0.177532948552643     
  0.469886465268753       -1.89730221412202       2.056527616405274E-002
  0.900549657516110        2.44523545594061       8.080886674255784E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.6861278255475       -25.5939866998767       -18.7837120263870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9106164565494        16.1097441614846       -9.87591448075813     
**************************************************
     Configuration num.    649
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.646682017683488E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86889146216366       0.128197470727631       0.124220347971843     
  4.371002940887472E-012   8.04307439690422      -0.184281122598835     
 -1.560261096355306E-011  7.756852379842902E-012   7.82243637758656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.296370028363732        1.32639786360046       0.168843242968005     
   4.06920548993523        1.66971587445212        4.31124551957656     
  0.435966237234450        5.16318862655098       0.410514077239109     
   4.16089410878414        5.85742633249188        4.29358830904036     
   4.62844713692621        6.01566186050242       0.135648206041293     
  0.342103512198284        5.38250450980541        3.94404750580190     
   4.19408205986713        1.68924632545947       0.194834401479240     
  0.101896621220134        1.28645122193502        4.12697015886267     
   6.33078000340330        7.54369021750305        6.02932948906205     
   2.40776977971799        7.45838023784376        1.94114634480167     
   2.31030266908556        7.56923482061046        6.03648432452429     
   6.18884812155647        7.47532481140049        2.11192277752585     
   6.23585384615202        3.64131353482436        6.01672043547105     
   2.37585246865228        3.41155012669846        2.13407251076427     
   2.16683763525509        3.49562694148170        6.03623135750940     
   6.12681933660416        3.60776315233275        2.12131447724786     
   6.51460803156693        7.47948374319020       0.136564190936938     
   2.55999566440491        7.61815220420884        3.98002043992697     
   1.91219855396537        7.40494734871311       2.586168434556544E-002
   5.76182956834222        7.86509667228304        4.04887795321982     
  0.377566561547228        7.51127370258008        5.61169041459809     
   4.30624191256790        7.56409284884311        1.87448545835817     
   4.29548832666248        7.66519368537256        6.38671176498937     
  0.331384036310553        7.43060494877848        2.23627936064859     
   2.65729707928107        3.71535011216616       0.156984606535132     
   6.47105406228497        3.28275745055937        4.16604349993895     
   5.85526830941135        3.96245194368754       0.240363887319315     
   2.16081482055088        3.18597381085873        4.18014000299934     
   4.18512006879825        3.58246490663968        5.49060982394754     
  0.357177467790831        3.14633952246864        1.84626319241282     
  0.288719561344365        3.23582434152854        6.46670377864438     
   4.29569272212834        3.79791382818003        2.43520855994679     
   2.08204941525108        1.45865886511901        6.38948836310476     
   6.20649001098801        1.70928319785189        2.13659853539505     
   2.02259042792590        5.60126107036574        5.78720834699451     
   6.33940869289624        5.57261285015838        2.64368036840610     
   6.20190792450166        5.58666755801701        6.07490818584065     
   2.09612889392511        5.51981811729923        2.26649330436521     
   2.36377025172071        1.48424157207942        1.92179891005580     
   6.01645017144472        1.36832157664403        6.24024250580239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.021494044187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.523708062560105      -0.302442940844086       0.889433499732997     
  0.867318107108247       -1.39739043900885       -1.04971852643851     
  6.747464693833168E-002  0.902387290078515      -0.917022146636640     
  0.380704660486963       -1.06496357681394      -0.623242428949246     
  -1.74889955034360       -2.50229294746671       8.865807265601412E-002
  0.504813262561229       0.229516940162786       0.772312838445371     
  0.481022667094053       0.168403018987994      -1.757631736094352E-002
  0.602462641327483       7.417049045216965E-002 -0.629469823388968     
 -0.749772148138121       0.505295997040046      -0.755659477470382     
  -2.06648002575658       0.863059856892977        1.12978341164127     
  -1.06233917771889      -0.731177284931005       -1.89959778631213     
   1.40370144628059        1.61918671259851       0.912259005322227     
 -0.985937938822802      -0.451115135829419        1.54573399802740     
 -0.190198541994154        1.12212082904961       0.453440176778882     
   1.48341200684549       0.683508023660519        1.05207386219797     
  0.984966317551125      -0.311661999283263        1.68196708214790     
  0.656581991471051      -0.187919140513946       0.628917192529170     
 -4.384880763155716E-002  0.687794099037898       0.112827086148760     
  0.375362182257016      -0.645304443371302        1.66356333668900     
   1.10553202526617      -0.807392269399743       0.204959773945949     
 -0.837302757535733       0.166725500463756      -0.364257371757955     
 -0.194616748103517       4.759545665464921E-002  9.219368978461008E-002
 -0.695672608338483      -0.261070996111108      -0.587353813190905     
 -0.424846396351566       0.269100711891545       0.106965714410435     
 -0.330373458462126       0.201522200307652       4.882111331040013E-002
  0.276277434775547       0.548716005972265      -0.500418781251596     
  0.656774529759074      -0.864012956077215      -0.325071595256221     
  -1.59484907422096       0.213748392648440       -1.75473279643481     
  0.811330864200906        1.17962991765056        1.74600742616306     
 -6.256174990224818E-002   1.05135586252801       0.133314412313432     
 -0.955125580446848       0.896576273184842      -0.774918424706210     
  -1.08115616592503      -0.271847673758010       5.755468908574207E-002
   1.25584162815492       0.822818758354170      -0.564016637088328     
 -0.590851089403542       -1.45371195419874      -0.789733482958265     
  0.761187061620066       -1.51451154218142       0.322504899814421     
 -0.541723156330083       6.547231402192112E-002  -1.16260466759999     
  0.302838823060572      -0.376882913313805       -1.11485659176579     
  0.561138913452090      -0.819813996037893      -0.147789696910230     
  0.439088243471450      -0.815349893231576       5.626039483003849E-004
  0.705179336750718        2.45905513154941       0.333495923321347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2013783963631       -27.3804219654990       -20.3094051582523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3090244815059        18.8433242210986       -13.1326386387864     
**************************************************
     Configuration num.    650
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.646682017683488E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01769766484678      -0.181780378366281       4.234451594945134E-002
  4.147447869389475E-012   7.88195186515040      -0.309151095255862     
 -1.518891508145534E-011  7.647120472919927E-012   7.71989181305983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.380564066686094        2.31661563214490       0.389173838443689     
   4.73140446180380        2.06607286331948        4.24383850908393     
  0.765959921179444        6.17352508455996       0.198637881891445     
   4.73923758318240        5.84642469310201        3.95978530611112     
   4.60252449948281        5.91429832850742       0.382867403208470     
  0.409647073195827        6.02158787072973        4.51343533542266     
   4.64642649612708        2.06973284961218       0.312537001526413     
  0.929528142964938        1.89634165028507        4.11754258370350     
   6.57359146685518      -5.260523946119473E-002   6.25768011348116     
   2.67667226623319       6.949830729382712E-003   2.44878991430086     
   2.85791802180693      -5.230238354866051E-002   6.19479919280752     
   6.81149455126173      -0.110732823011375        2.40492453747645     
   6.72801315998036        3.87976339510728        6.13959366229894     
   2.75816528394744        3.95768165221178        2.25299980277308     
   2.77381701338545        3.97152386522020        6.18458687780804     
   6.84180822426417        3.80220929328287        2.37751703031737     
   6.31694244972245       0.200347038627849       0.491368969374630     
   2.26892371039542        7.49803912828282        4.13687010754295     
   3.29226544161939       0.154539442308538       0.568700682947797     
   7.28662838426142      -0.152850858065952        4.41277003727588     
  0.921892053245592        7.74862298307630        6.27300025159809     
   4.67655972930140        7.73430348841639        2.59221854809379     
   4.69489402012432        7.60244420390427        5.44180113084817     
  0.763449787649470       0.242426238903200        2.18486082524226     
   2.77292492746195        3.69159292703171       0.464540325263606     
   6.89022148450540        4.23998305044428        4.25732796240655     
   6.35886155626139        3.92241840653958       0.255860602532573     
   2.44864949509646        4.29022282407677        4.20004592396302     
   4.63965651151947        3.60826035056959        5.82418027066329     
  0.863953778778353        4.08937764039513        2.31829302975418     
  0.746755024968120        4.17637912000050        6.54214579730482     
   4.73913350732177        4.06976357330801        2.41192282733576     
   2.74509220199717        1.84645570645647        5.88886167841832     
   6.86324501694659        1.76461264008414        2.64153357351704     
   2.60056916488862        5.96627686480325        6.14004458845350     
   6.66109344953981        5.85140202387395        2.66590751917177     
   6.66579096504251        5.88423057497738        6.46079320103014     
   2.68764323529146        5.85837124950334        1.70870064348506     
   2.78761124493956        2.00348848162158        2.44423247369366     
   6.54730153327528        1.90234149311161        6.02377176993266     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.271501866988     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.750651478556576      -0.999933864191569      -0.246685177133991     
  0.240993181724591       -1.46661892947113       -1.47587610666160     
 -0.345519572181855      -0.620741884630884       0.863654402010190     
 -0.843398797008955      -0.809476912381727       0.944465755194581     
   1.13479839566987       0.110804819414149      -0.484995128713407     
   2.57390357308562      -0.537417027159144      -0.548533355662757     
  0.161704490331875       8.432036364620855E-004  0.201653345407217     
 -0.583520659487551       0.469070658726847       0.708731421039426     
  0.487748982085379      -0.276712097802053       0.234493083271760     
   1.42892918349355      -0.702259917769895       6.772708172929554E-002
  -1.36875767018864      -2.268048527646187E-002   1.67323074009160     
  -1.09560136413547      -0.588233895941291        1.28398220374542     
 -0.533168060589416      -2.482559824372109E-002 -0.218689023194050     
 -0.776763238092963       0.403770681997215        2.16619621621121     
  -1.71023171631702       0.142312446019333      -0.714470099526600     
 -0.683175526843898        1.88877255172014      -0.560012006870633     
  0.429938964802018      -0.336460359362912       0.319374884171082     
  0.816932945297504       0.937527648822223       -2.83263220942041     
 -0.623198003614867      -0.290833315189934      -0.967354419909449     
  -1.15249718206231        1.01616272119272       2.948914890101977E-002
  -1.52721565748484        1.83516359538859       0.374546375580283     
  0.367828656444847       0.434519983334815      -0.762657096282358     
   1.24192647364906        1.26036539148546        1.07600653589988     
 -0.424123367861035      -0.302805222139147      -0.708931166870568     
  0.678417448461191      -0.319346457358064       -3.58586210365414     
  -1.05600246243003       -2.48424732962100       0.737989221429316     
  0.531429879339827      -0.811662844653113        2.54170700731967     
  0.893608569665804      -0.619840257527488       0.708226533559320     
   1.18265469036566        1.75482112646146        1.35111910494401     
  -2.38748921283880      -0.507882809789154      -0.644551350661660     
  -1.13445741931739      -0.682218063550620      -0.621122368217972     
  0.353198977139988       -1.25819294030279      -0.429970100453680     
  9.503279954616252E-003   1.29744807530400       0.347382504304539     
 -0.463391706045538        2.22755940107425      -0.253077862817249     
   1.27584869669658       -1.64020571456530        1.09855058339132     
   1.11810202780973       0.202773396536388       -2.89242389293559     
 -3.081392179451267E-002  0.394056630960783      -0.910569740425128     
 -4.607359719936713E-002   1.17938229491701       0.994429993204234     
  0.295063093167016      -0.441108719844641       0.916902657034198     
  0.813839441106950       0.190369883879111       0.216008251624252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2855809533780        17.2841098069967        18.2378808887957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.17521152449510        28.5821958586013       -13.4548303578188     
**************************************************
     Configuration num.    651
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.681291266414938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01747099052171      -0.194080463835546       5.045580119520522E-002
  4.173756978263330E-012   7.88903881336982      -0.324099525482297     
 -1.519636710020698E-011  7.647821717081170E-012   7.72537228932124     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.376236756841205        2.34747917377911       0.397542323412179     
   4.71600592559028        2.05256318169692        4.24317268365413     
  0.748056899918065        6.19515278903400       0.157828412615111     
   4.72434856658594        5.84453480190892        3.96552536299749     
   4.62585264297733        5.93126676760604       0.381631092776926     
  0.422810221705286        6.03346348806921        4.49623122908221     
   4.65006353765052        2.06614994310397       0.301197064208897     
  0.955327684473148        1.90162317295038        4.12398562670172     
   6.55534790746246      -6.138525991029803E-002   6.25871447856674     
   2.68292252413403       5.209396197863372E-005   2.44233842494359     
   2.84237654448928      -6.807844742666118E-002   6.20044279520015     
   6.82536397365256      -0.134118101026713        2.41587120722135     
   6.74456211417450        3.86132900573781        6.13514533740907     
   2.73833801326432        3.98323165603909        2.27420859327787     
   2.79179296885263        3.95570500182540        6.15048663986934     
   6.84378300836581        3.81463382249298        2.37074624349458     
   6.25486769132209       0.190492013395037       0.504583705732977     
   2.26367117396541        7.48897863262307        4.08998448905077     
   3.26109041149533       0.116282381615581       0.628523455314867     
   7.27265112514962      -0.163642629193106        4.37652986942372     
  0.976891956459808        7.78318957324051        6.22314314447475     
   4.68790992220096        7.72411663416619        2.56610945128580     
   4.72347560569799        7.62766795185750        5.44898159230914     
  0.786784057690267       0.257503529800056        2.14736727844043     
   2.78323655698690        3.74249871996322       0.429370238057150     
   6.83996989474862        4.18396664678419        4.27164773136903     
   6.36131957244973        3.88719171866428       0.308713203688433     
   2.39710769129226        4.31903454064548        4.18791091215408     
   4.66765330997061        3.65860629925600        5.84133135284765     
  0.877226746711868        4.10968066511683        2.29952431224254     
  0.761495818666699        4.20693323835977        6.53541629669856     
   4.75670194638972        4.15202261593601        2.39983093081797     
   2.77777387752868        1.81022407197973        5.89960723726331     
   6.87435380142530        1.75313616099715        2.63190764524946     
   2.63494292200861        5.91840898493722        6.12662296302809     
   6.69808327987228        5.90378766741765        2.71152965635536     
   6.68011111953521        5.88291068117796        6.40583294785514     
   2.65657320243963        5.86274312140286        1.77164402743003     
   2.76134911366984        1.95518263142742        2.38775801510752     
   6.55899244950305        1.86748296004247        5.98109467326852     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.415572051490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.832201862301889      -0.979390586619358      -0.215951068766922     
  0.425677253848982       -1.17054050211601       -1.25716052114537     
 -5.762726201642664E-002 -0.576528590018817       0.937976851447863     
 -0.752881751846743      -0.479980687096526        1.09811807448826     
  0.734751532918318      -0.110736616218484      -0.320471887910392     
   1.94639952342630      -0.845085717586652      -0.622229013363041     
 -0.184721529474702      -1.911723822369580E-002  0.270808418415919     
 -0.845821014746979       0.309524996070134       0.587470793103367     
  0.767745806389692      -0.260208923274057       6.907285197042083E-004
   1.13194061476719      -0.997776551691668       0.665215038034093     
 -0.307421686499436      -0.660076961152436        1.00588068116126     
  -1.22664649497043      -3.287535103422230E-003   1.00133518041032     
 -0.865988075384081       0.132015722586957       0.697742047691628     
 -6.740437585075224E-002 -0.298388759189567       0.598537654658916     
  -2.01189048125748       0.402352686701513      -0.218040502070218     
 -0.697627423495527        1.78313061673632      -0.173322831707922     
  0.735299502711113      -0.456904029069911      -2.226796265541069E-002
   1.12107951625168        1.00139690219632       -2.09053739179863     
 -0.244309488670536      -0.203011865089195       -1.92719390044030     
 -0.732942077155306        1.19308716458363       0.802624090174308     
  -2.19376460733553        1.52357900815889       0.699167143697311     
  0.319823934840535       0.431290784209743      -0.547564586609542     
  0.352818277550534        1.13880716212619        1.00341919466997     
 -0.762582434707035      -0.332898370178231      -0.611249308168515     
  0.845444350316130      -0.495151417026753       -2.48537795452816     
 -0.425505945578832       -1.86088496096488       5.820203525817323E-002
  0.945736704183613      -0.576276571731863        1.42909494109637     
   1.16254927291792      -0.924655847077821       0.876172182794941     
   1.03811884283696        1.08490973804190       0.822349736692181     
  -3.08125957308128      -0.573432406985671      -0.656648901209231     
  -1.21698371153964      -0.927917398009602      -0.721142467857489     
  1.469371769413146E-002  -1.63696177602140      -0.471131331487568     
  0.110746715328015        1.84223990966994       0.251060622720003     
 -0.465482079019930        2.27100265039766      -0.190706820361261     
   1.19549108815339      -0.877948552512671        1.03721361823738     
  0.962310602837940      -0.751716634894931       -2.85659879111724     
  6.652615223433947E-003  0.156418884244524      -0.459193673871112     
  0.229863814129710        1.29202450026730       0.498718485214359     
  0.480105312962547       0.823875089489591        1.06195795211575     
  0.783610127880855       0.636924475599037       0.441432928960811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8805870104172        13.0659195996170        11.4370856710856     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.76275723783296        30.4124753401520       -13.6563344984901     
**************************************************
     Configuration num.    652
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.681291266414938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70405687786693       0.339025472621544       0.115185067948107     
  2.579765485234507E-012   8.11098001788662       0.411873624232032     
 -1.538946417209156E-011  8.629595682675417E-012   7.76347429711511     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.344229991596050        2.57979830749949       0.246152684296079     
   4.30484711678588        2.87666538666563        4.29575885973191     
  0.276841078076395        6.85137688285351       0.417124858708993     
   4.30721320123398        6.80556137220513        4.38126890002525     
   4.35729662169955        6.71820460139632       0.507224812423704     
  0.544940181622641        6.78018542009319        4.35551848950733     
   4.28585740822450        3.11169126076912       0.324717464155223     
  0.204275078446851        2.62076141985119        4.04988821661493     
   6.28499526760366       0.767027757405241        6.01270449791294     
   2.44127645292948       0.680249061967579        2.07483886666615     
   2.48655538933292       0.747000291819710        6.08545719095973     
   6.22286898602509       0.786748400609082        2.30271269905084     
   6.06665781670644        5.02310424425174        6.31250488673098     
   2.27951026858510        4.77545332490899        2.37609384280886     
   2.23206885590371        4.67476818926561        6.21333718762211     
   6.05946192385946        4.94170466809760        2.56410776620138     
   6.33115020541282       0.741926495637322       0.262730120196745     
   2.34301214683086       0.654351173737919        3.99045056220300     
   2.44109220496841       0.750234149599347       0.232202520852034     
   6.15713221586583        1.00864130129519        4.12889430620799     
  0.477029074119928       0.535715431230653        6.10504167622620     
   4.39651694841791       0.736613419230869        2.24399427949731     
   4.32242190347314       0.575226423600413        6.09345384286792     
  0.547986855712420       0.349207078830493        1.94767226733377     
   2.25595016797438        4.60718807314090       0.415443620538813     
   5.84988532511081        4.56200085120771        4.37011753322165     
   6.17277675277175        5.05668242675193       0.440828503199718     
   2.34511794795626        4.75995614945294        4.31222314033114     
   4.19313477572725        4.66972063838411        6.35368460966772     
  0.230000986087841        4.58986993224615        2.40529786804864     
  0.354100577072341        4.19752688521595        6.23672479339435     
   4.22050498178406        4.65074455209187        2.34823190384405     
   2.68334018850412        2.67129034867089        6.40671635311588     
   6.34528165756724        2.97742468467870        1.94385104104622     
   2.29644529520381        6.40708735750675        5.99076458585633     
   6.15598520736052        6.88117370214912        2.97037239349668     
   6.46074072247249        6.97168552770449        6.38458386160971     
   2.40100878033474        6.75049143737810        2.54086135242347     
   2.52381544540227        2.67235200552958        2.27950105449923     
   6.37613879640211        2.90484375693703        6.35956203195190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.797857271191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.581901589286220      -0.132285648979175       1.001356007086190E-002
  -1.37333496050779       -1.05064536994257      -1.437067832586088E-002
   1.17629632798684       -1.27354839331709       0.796262392054215     
  -1.29293714360631       0.274299420850356       0.592060713714900     
 -0.607285793819791       0.751361859655795       0.251242164746747     
  0.130201746458359      -4.279574860142225E-002 -0.346392272836885     
  0.870590627905995       -1.69227105148344        1.26875036609495     
  0.795625308805453       6.617324163258652E-003  0.439506292877533     
  -1.28556097544409        2.31137277306020        1.67288738776792     
  0.422377832223603       0.432883570048275        1.24141526428533     
  -2.27503267065500      -0.215690019131604      -0.755650917967038     
   1.31865850873979       0.893000098372138       -3.19612254703940     
   2.21659328478845       -1.94763919359258       -1.26992440511216     
 -0.772066226465674       -1.47903334213578      -0.687563508177904     
 -0.327655649430751       -4.48324082083879       0.930858175395045     
   1.67710724325840      -0.752238265160723       -3.34638016441779     
 -0.859079902319142      -0.349778636921738       0.310464093638329     
 -0.187241454765956      -0.110852849799582        2.02790140527832     
  0.224398866499385      -0.765147274076899       -1.33541985528349     
  0.786455143249569       0.539275392210312        1.33879519151382     
   1.13005757316252       0.313089478267625      -0.862313432759849     
  -1.73807760247296      -1.781655149544606E-002 -0.394233033715383     
   1.50138354882855      -0.564999868732816      -0.413566332665081     
  -1.41545077695292       0.755351799806577       0.845557039172053     
 -0.290630772444374        1.14698894529534       0.154846381005576     
   1.01946730439753       0.798644127714955        1.21411365509193     
 -0.181798490512478       0.852693348339682        1.70343443829811     
 -0.194574776643831       -1.21172360411569      -0.698467838543511     
 -0.222152389403608        1.14888289388105      -0.265587230025776     
   2.11356071522798       0.579324224534105       0.359259571936295     
  0.639776227037876        1.63881517904353       -1.10620998319341     
  -1.16953150455526       0.748416529739618      -0.200099892345236     
 -0.644294168972430      -0.280489274836834       -1.31921700442292     
 -0.812998254716134       -1.41680028006971        1.68603890775187     
  5.363194125317247E-002   5.90882183113448        1.04377017094451     
  0.415693156332856       0.470411680620903      -0.211415357023188     
 -0.179087022482782       -1.17832706555097      -0.591728054744918     
  0.576607745638419       1.737075745595746E-003 -0.458929865457324     
 -0.449559536759998       0.133166568374383       0.205680178415346     
  -1.35519059079318      -0.783300019156529      -0.639590947350055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.9390814129681        7.94168325792520        34.9073271626962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3735498384335       -35.7094296221198       -4.96188069523903     
**************************************************
     Configuration num.    653
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.681291266414938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04532457203302      -0.314935223704262      -0.105041461172703     
  3.104829179553303E-012   7.71223082158822      -4.340666996806450E-002
 -1.470990599665956E-011  8.310214621573267E-012   7.86063345290323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.623904138281231        2.41292780903262       0.301227959772129     
   4.67610076925119        2.20185658127358        4.03825888345398     
  0.380380816391250        6.20074037597084       9.588571386030785E-002
   4.44686120911463        6.03265373878330        4.03608843403474     
   4.45842616685786        6.31535350812723       7.614880128084608E-002
  0.205303837408298        5.99414388018517        4.00211682832035     
   4.15708263477935        2.32901199230925      -5.110045157296562E-002
  0.511648277675240        2.55001809783350        4.18060120448170     
   6.59977642800384       0.238445923994586        6.03116435869487     
   2.37807443548356       0.438354307136181        2.27520875548486     
   2.42810338780218       0.349018718947283        6.07273591033895     
   6.54435150592479       0.299885618943147        2.05410162386697     
   6.53501431486431        4.03040936514040        6.01402620189791     
   2.39861837900648        4.37497399586235        2.07659727107299     
   2.41955609619162        4.28808821444643        6.13110335105568     
   6.38197012710378        4.01048411272336        1.91578800674027     
   6.34181600711490       0.425742905220090       0.113498786436703     
   2.23888169484960       0.315168725132205        4.16387391154522     
   2.62808581088782       0.670787609498590       0.145014045734681     
   6.79628245017862      -3.428538249442414E-002   4.09193859382522     
  0.535986024198270        1.03665635586628        6.00601543153431     
   4.59374774389408       0.141093636190120        2.31502526929703     
   4.47824359504375       0.377850746917778        5.66372139010482     
  0.465857413882025       0.636477077412994        2.04263229400022     
   2.19626693565020        4.31219182882121       0.235431616730654     
   6.54481389886921        4.04170954240622        3.92456646052502     
   6.62231840110414        3.59940643030049       5.169578659863912E-002
   2.57201451746847        4.41084144311594        4.07271418820315     
   4.53502331145118        4.11913938159085        6.09754718250853     
  0.395698896858540        4.30400421293692        2.33097752702630     
  0.378406363215262        4.51257060887875        5.90109517118177     
   4.40971011605325        4.43837365977286        1.75630474070174     
   2.30420928908059        2.27000795732396        5.58125541793114     
   6.17518887389051        2.21258940828399        2.11648043832713     
   2.41086651139488        6.19587613793433        6.03437285445066     
   6.72244383268702        6.08501776897030        1.63618447109783     
   6.42378405511492        6.03430177808961        6.46685466459626     
   2.37713922360079        6.24759911221257        2.34947863776876     
   2.64786886557833        2.41262944650437        2.06693014144686     
   6.33614756099684        2.11439192705583        5.68919699249020     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.794797345065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.834463851201841      -0.404818879906769      -0.314981428533702     
  -1.52563838910739       0.162804849596909      -0.178233864212666     
  0.279644039493106       0.217667992286148       0.287441873960767     
  0.108979304505442       0.267372495319189       7.737846214024022E-002
  0.190893609185367      -0.112644359451011       0.323400057808189     
   1.24793912897567        1.55520303872321      -0.228791979416428     
   2.13655118220160       0.771843550269802       0.395993643607002     
 -0.662427135648395      -0.341079001132709      -0.984845806394182     
 -0.618587310667564       0.494073433147268       6.368028963055107E-002
   1.08820782257423       0.853210060924827      -0.830939664918225     
 -4.231103234354955E-002   1.72453284349937       -2.12733103962988     
 -0.943131917140593      -0.409208535735720       0.302827657207205     
  -1.83557996859152      -5.531621537520806E-002  0.447401413055470     
   1.15024607101743      -0.814267446338793        2.13479060617564     
  0.417753639447696      -0.695847785752858       -2.42069846426800     
  0.320927344174678        2.32593460347541       8.632428539398923E-002
  0.128419196740352       0.721707955810256      -0.343698365816303     
  7.648192722586117E-002 -0.283178102454343      -0.554018538440931     
 -0.910256451312711       -1.55892134241197       0.514486214139856     
 -0.420077539427563      -4.409191390418601E-002 -0.723681402379303     
  -1.90274054978604       -1.79537424418282        2.07957015106566     
  -1.04702866057845      -0.325965716456183       5.270687751374142E-002
 -0.215278784996716      -0.719518300464479       0.874524372501290     
  0.402227205742310       0.406341720850377      -0.446889706605740     
 -0.295304669445503       3.516182881993457E-002  -2.01360922815036     
  -1.28261683888365       0.748784303051244       0.536991738444939     
  0.191341377758616       0.513232962387078      -0.592784098121471     
 -3.072667666444589E-002 -0.465738518945903       0.453607374383197     
  -1.24228757736569       0.256472548014429      -4.916004307174449E-002
  4.685128675887715E-004 -0.665436922322420      -0.787734470116085     
   1.35094473060099      -0.413821463250122       0.514653107568974     
  0.439208535391985       7.862938865514717E-002  8.139620458069752E-002
   2.58919032289678        2.14532262207604        2.21608684330946     
  0.511710247474339       -1.79093751495993       0.440768595434350     
  0.234794591670895      -0.624254396099268        1.19369253181881     
 -0.366755986237269       -1.13185568480023       0.908856442678411     
  0.696571417469954      -0.722362028360139       -1.08539521486806     
 -0.273753532564929      -6.923074507575840E-002  -1.08334119264966     
 -0.390756154652989      -0.306485752513336       0.457522684516689     
   1.27553980006171       0.477079217517300       0.323163519356300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7686715198074        21.3837458004150       -11.4886233693320     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   38.1875947966766       -3.60798898434789        8.64643765496292     
**************************************************
     Configuration num.    654
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.681291266414938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03982865046915      -0.329551779422341      -9.630154267662311E-002
  3.091918120416769E-012   7.70584278853454      -3.899614161950554E-002
 -1.473727294909884E-011  8.321817306673579E-012   7.87540447434814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.622835428912835        2.41913027053227       0.309791831535999     
   4.66578092400262        2.17608390034257        4.05345336222143     
  0.374971020004642        6.22952988621512       0.104873703894755     
   4.43781794348357        6.01276346851121        4.03151540453327     
   4.45629578568308        6.28718984633467       5.313625313743514E-002
  0.191741354217237        5.99635830634301        4.02217113990113     
   4.14754571240469        2.34584395569280      -4.225595962852640E-002
  0.494574064300409        2.57241965780103        4.18271160312274     
   6.61259647879420       0.225685843331460        6.04326421070062     
   2.39399487786385       0.437393029412663        2.26667595988260     
   2.43943333040010       0.326848210081800        6.09831566349956     
   6.56069199749492       0.288192014247555        2.07597502567992     
   6.53846836960276        4.01373857313289        6.05831030336946     
   2.37163659040214        4.34871970750634        2.07157240311721     
   2.40962721675252        4.29108549488731        6.15725778466225     
   6.37519975136308        3.97177684706302        1.92208253645740     
   6.35431357053332       0.429043450507691       0.148839571560222     
   2.21539759067737       0.278344688651130        4.17503003953862     
   2.66922239018317       0.627548019329192       0.151381936344543     
   6.80598686842920      -5.860959032867103E-002   4.12017440551341     
  0.552051549162854        1.06744067990595        6.08145629514745     
   4.61417677317824       0.130289070164886        2.32508655307652     
   4.55900162744405       0.342734665578738        5.66118149806399     
  0.498519302546527       0.689917980696530        2.10509661007807     
   2.18170587842153        4.37134746362045       0.197320980475878     
   6.53830858462325        4.00838424524660        3.94487382283447     
   6.61016002162301        3.59919053088281       7.566409089374269E-002
   2.55938562745157        4.37746678407352        4.04792699373895     
   4.49513275653592        4.11500482126345        6.10928048221225     
  0.426831033409486        4.32414889275825        2.33673323283642     
  0.421006583593194        4.50260709117721        5.87364702741492     
   4.39384320576208        4.43287604501587        1.79581231385868     
   2.26685119408674        2.29847464866931        5.57998722888667     
   6.12690148678496        2.14826208939463        2.15238661418885     
   2.40525804176559        6.11332298045336        6.07162669326080     
   6.68000395090239        6.07817778400782        1.62250136619143     
   6.40121734865996        5.99802375168084        6.54435876160542     
   2.36586905543507        6.24339174785589        2.40539322696748     
   2.62441917580261        2.34904300293202        2.09831390294987     
   6.31645502408717        2.09522655972891        5.67884595617867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.279672084114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.808721669888193      -0.408367742546420      -0.326654868145809     
  -1.70399592341585       0.281876268769084      -0.124922709225946     
  0.255494094188468       0.219655003311314       0.298482265888521     
  5.197027155236441E-002  0.174299164398010       2.707588223594392E-002
  0.169190005137214      -4.174550374044608E-002  0.585428814716397     
   1.37262962496690        1.51543304194045      -0.370473281815199     
   2.06957795963624       0.610117857274012       0.425591709228074     
 -0.660995409686002      -0.595522809888207      -0.872173437106334     
 -0.782035650499069       0.323971924451233       0.572463908989034     
   1.10280490688413       0.232049602953792      -0.187523599294393     
 -0.229073793440518        1.39531847041489       -2.72851715003793     
  -1.00144291202762      -0.958763206685929       0.294461939404829     
  -1.64184212770365      -0.110818917405781       3.265047930132749E-002
   1.81141655555273      -0.487408782907541        2.03681440260605     
  0.412933744451688       -1.97131260696789       -3.09061064405907     
  0.174934298682969        2.05784759948539       0.448250655999085     
  0.280607422892348       0.747916643316974      -0.856722621067026     
  0.229965420842475      -0.106840905486187      -0.307182113524741     
 -0.895370333162799       -1.31073595122767       0.619964107608274     
 -0.332467772329113       3.455359819034668E-002 -0.749593262646526     
  -1.92409841153181       -2.01750404769051        1.76761153702800     
  -1.20860987191983      -0.427127958537181       9.330784125509541E-002
 -0.928747566499043      -0.831001462026519       0.892180443232823     
 -0.158601658023341       0.268843201714348      -0.611757840036987     
 -0.262074766596559      -0.369116028225965      -0.814328380399947     
  -1.19260899978806       0.836132544352106       0.419597311489874     
  0.263712642531490       0.399007974186595      -0.729992288421011     
  5.809561127771918E-002 -0.444024407292952       0.625695817859847     
 -0.711588525368263       0.162295136958171       2.134389488592335E-002
 -0.849144267694823      -0.761591613860023      -0.850662323984808     
  0.252302802671744      -0.501836293176186       0.769414702064465     
  0.572929612687243      -0.136055332912614      -8.306564561676751E-003
   3.00734764651172        1.43292800429687        2.48502713706446     
  0.652358190967025      -0.415860303439060       0.302088696354125     
  0.516823949919120        1.93824380365017       0.937781625038591     
 -5.729137853800335E-002  -1.27357600121455        1.04809689578380     
   1.05650890321494      -0.420562096241851       -1.33392825862014     
 -0.245331758915433      -0.649458998936211       -1.29409251810574     
 -0.211001511531650        1.00077875131033       6.725216125988635E-003
   1.49372229748887       0.616661974802934       0.555743579516045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1348577340662        24.3014703844232       -15.8751145742262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   39.2730911643955       -3.73685919276149        6.87700822098938     
**************************************************
     Configuration num.    655
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.681291266414938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82840207471455       0.121901845337263      -8.776687733412375E-002
  1.563321415227101E-012   7.87822037489663      -2.502627748804834E-002
 -1.533430470884907E-011  7.557815578943418E-012   7.94714652586771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.734667108180221        1.71894424886632       9.041120873923945E-003
   4.47007781381729        1.55271354598049        4.09655014394144     
  0.442580483837460        5.27400574957796        7.82570247141036     
   4.08787733208636        5.63933175314117        4.06844448958115     
   4.38935289373573        5.29214052407272      -4.220416522803332E-002
  0.656415717903910        5.49772454067504        4.09060250594795     
   4.64409161718562        1.34000591268546      -4.796289590241148E-002
  0.417139578619051        1.36883508262570        4.09462700796194     
   6.52356260444283        7.37236737251933        5.85078034602610     
   2.39298045364809        7.37255938297693        1.90557139896802     
   2.51548756952196        7.37288200439105        5.99055781235253     
   6.51026017131170        7.43911592658868        2.05814570722081     
   6.53521971183292        3.59907213904129        5.69715789052615     
   2.33826431079842        3.47402799200553        2.01236537301039     
   2.50911829984770        3.25311690649843        5.85672763053700     
   6.44383670984559        3.70767021671311        2.04442043703334     
   6.61728132747494        7.73814986891441       0.173169526011017     
   2.70602942122511        7.51912330764489        3.96026316136567     
   2.39894337860353        7.28227575474703      -2.894588084650292E-002
   6.04641334399515        7.22279392323241        3.91395656989325     
  0.609545387972430        7.41912944212392        5.91334425369504     
   4.26087550139619        6.81887236382780        1.83449882171627     
   4.59896457858361        7.53779487706386        5.93672923481649     
  0.536420675568337        7.50070219235708        2.36303907822725     
   2.61691703990545        3.46949379818012      -2.776109022650703E-002
   6.62104221160837        4.07691006011494        3.87041850172739     
   6.18253143133142        3.50157582516751        7.58022634183468     
   2.12224533846763        3.22387152490647        3.99085192379096     
   4.43763921599209        3.44836292040497        5.86163868116502     
  0.522892544617591        3.44536843577868        1.86030848330581     
  0.628713947110830        3.43361573248023        6.05884425987649     
   4.39448179979689        3.61221217527340        2.27340941594671     
   2.38204761457809        1.44132478744807        6.19599873409643     
   6.35183770864429        1.50985235686165        2.32477798722940     
   2.60031451404006        5.30306389830056        5.79844975124639     
   6.64732336761671        5.56492702561549        1.78188058267788     
   6.51010074743911        5.46466479158626        6.16028960206621     
   1.90486445556934        5.38829639410142        1.96380367745084     
   2.48978940581334        1.50272440359634        1.77619916518046     
   6.60156037833151        1.60230119373851        5.25710727725788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.449733151003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.953365797748078       -1.03502719003100       0.231689367135941     
 -0.141445366056087      -0.268351642272684      -0.893849784161330     
  0.804785472426419       0.436427090990285       0.731061257381200     
   2.24445798769772       -1.09142273043259       -1.21901079564270     
  4.094679479357322E-002 -0.331268957465568      -0.298856642959328     
 -0.142447028744583      -7.147714624825169E-002 -0.290962136793736     
 -0.294842295415379       0.766811053203000       0.427585210320885     
   3.02185353350361       0.197495665381532       -2.18552095518387     
 -0.589399708909674        1.21333562073956      -0.295612962074141     
  0.663704920293367       2.065080223884727E-002  0.373325935937788     
  0.577728911330127       0.215815267568515      -0.411745171754671     
  -1.38883338897932      -0.431327249033656       1.762048105898169E-002
  -1.34864320615703       -1.49953646378716       0.534723773615285     
   3.60497079191205      -0.765280372856715       0.320469936114357     
  0.912762762654963        2.63270241432464       0.997910066551161     
  -1.30933195651512       -1.66886651473216      -0.742750335333496     
  0.345592802533429       0.161566748885357       -2.09251658920642     
 -0.681052252741711       0.395056771083490      -3.484951370228610E-002
 -5.957088710625610E-003 -0.321874678573645       0.258227543309498     
  0.570349534799351      -0.263806227426355       0.668155818180488     
 -0.216311942139431      -0.627716916253891      -0.363269004637216     
  0.668738195507997        1.21951219986951      -0.123804097900714     
  -1.38748484309873      -0.103369598861737       0.893416572322983     
  0.177485190893360       0.305142257519367       0.142804558019918     
  1.773225749186345E-002  0.426972712698441       0.400548386337828     
 -0.148448030660202       6.267990908714671E-002  0.176654169849405     
  0.633768841298607       -1.18251147125885        2.62752494488086     
  0.165485517737325       0.239745770877697       -1.21785800876775     
  0.815124751413258      -0.372646251841217       -1.00135998850604     
  -2.50238086125308       -1.11400993267378      -0.832417436996704     
  -1.41773345361745       0.265025084324990       0.325229861958628     
  0.216995064298103       0.318446351211872      -0.372998629552653     
  0.549054214403688       -1.38721311421713      -5.112593598868767E-002
 -0.701223027163710       0.955944557910204      -0.468018682367719     
 -0.860742521633156       0.795443207034651       0.532495003336395     
 -0.328845963241808       0.165064259133163      -0.542788388746710     
 -0.500359087797393        1.36576247649679       0.240386907746459     
  0.929830641322681       0.870239946835396       0.402108214185413     
  0.666364408567425      -0.663273763860395       8.388135077644084E-002
  -2.70510030045474       0.168333973913571        3.04737117507506     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6153173533702       -8.11728467143248        12.7490517877819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4982703547876        2.33148496651973       -7.31501234109225     
**************************************************
     Configuration num.    656
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.715717665279935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96428960289963       0.182828547046624      -6.587615219337556E-002
  2.374502040384225E-012   7.94383170882329      -0.343418962045466     
 -1.528568115000720E-011  7.357230517678158E-012   7.82415212419355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.926129968750883        1.29340804736578       4.448924742031879E-002
   4.51956000588762        1.38734986457502        4.29510323395500     
  0.897369982674035        5.33348648992295      -0.100976750459635     
   4.72532908519526        5.13978488964037        3.96220545297633     
   4.96174364743895        5.43392950791123      -5.601011742837775E-002
  0.847782135610996        5.24426828720657        3.89902558174650     
   4.44442705412807        1.25449747416692       0.433943378247788     
  0.808401852535734        1.54653738610986        4.02526927093085     
   6.74927888504119        7.32530925527852        5.71619692085982     
   2.71786336410043        7.16332436438540        1.86800320430523     
   2.76463675068954        7.23545633138373        5.76752839894099     
   6.67807236495523        7.13166968532131        1.89952082302022     
   6.58507834100820        3.15967580256342        6.16692512759161     
   2.71897092872697        3.30635070808215        1.94782524333110     
   2.69101292375208        3.24473176570732        6.01625633823927     
   6.71480006302888        3.32995786591236        2.02430225791240     
   6.68776648217713        6.97008398633136        7.45008798528545     
   2.88592876079625        6.69738548967464        3.84759806212648     
   2.80610150512441        7.55472910579843      -0.106532683451883     
   6.58416925335155        7.40846324222325        3.74809413101805     
  0.689529157183041        6.83996532454268        5.72048723398348     
   4.73950536213899        7.22964287816481        1.87193639583802     
   4.68225472448883        7.72968501245654        6.01124648920824     
  0.828992024037711        7.31411000417628        2.23353837473141     
   2.58944507054437        3.00225237814518       0.129573123539006     
   6.54029575345134        3.27496909398633        4.12112431640881     
   6.59652759535049        3.27787953928638       0.205375295070489     
   2.59671875467753        3.70871846349313        4.01896971336981     
   4.61797921420567        2.96309757396277        6.24315641072694     
  0.756403592330247        3.02483074698219        1.71811393147888     
  0.720959758477120        3.52067947696085        6.06539196796914     
   4.78157487442629        3.53900813809882        2.27154383969894     
   2.35839545082322        1.26351629225257        5.71528834775599     
   6.58675288128297        1.35902517618831        2.07731619309811     
   3.04954715746148        5.29277218685089        6.07445524219621     
   7.01419367786510        5.23484106203035        1.89201098584464     
   6.41161129189593        5.22726494257813        5.94555196164355     
   2.73201779526985        5.18845481610312        1.45309287981458     
   3.01603930816977        1.35948570158380        2.35005155448691     
   7.22764397274062        1.38219321479919        6.10100122000289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.850461468475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.792683733097710      -0.555757420276411       0.510313770318765     
  0.955313160204118      -0.458987450628730      -0.817250064401208     
 -0.499240130209338      -0.416087050712351      -0.214279558339295     
  0.273398489598618       0.518156275906019       0.743214461753707     
  -1.68479254672210      -0.719409142086710       0.369517101705007     
 -0.723580584827223       0.257297779818234       0.184179428640831     
   1.97631315864023       0.661172978954066      -1.339621837125912E-002
  -1.12770106118838      -0.347909864324495      -0.795347475766551     
 -0.899365477554713       0.948182966227540       -2.50847962608432     
   1.15675992065695      -9.519515273728969E-003  0.713469768216919     
 -0.272950560224800      -0.422086370907259      -0.377222810332027     
  0.878124584873871        2.48305141804124      -0.340577785914235     
  0.967647058812541        2.58859848462609       -2.11335987939420     
  0.512039014572840       0.604557824218492        2.39335093478892     
 -2.138391173422032E-002   1.19784031886665      -9.017038717401218E-002
 -0.126446796269056       -1.28817918969287        1.45887214964666     
   1.08899152198220        1.25622726988796        4.83893561593165     
 -0.173877042867512        1.03891912572448      -0.366666252222505     
  -1.56167650239009      -0.486839582119975       0.501520146245695     
 -7.225907480520220E-002 -0.509487683920441        1.05996579793183     
   1.31360341801996       7.157588277255587E-002  0.145744696861520     
 -0.414092940078516      -0.544300759409305      -0.458510940749885     
  0.529490108027483      -0.464273417113047       -1.24690665470197     
 -0.603926794660837      -0.189014258887257      -0.743677694265863     
  0.819705892546571      -0.368839774641576       -1.95315092796548     
  0.675489451912259      -0.383771293464758      -5.795145781590352E-002
 -0.291699181777215      -0.164167980596021       -1.19065300659948     
  0.584301017720452       -1.53217364843543      -0.367131663264361     
  0.620146550776750      -0.260523400665827      -0.381019360054716     
 -8.042141698210828E-002  0.129321891536098        1.29714290286840     
 -0.522367847818715      -0.185289188233387      -0.318948533069389     
  -1.12292816553035      -0.495482918831625      -0.886609601810646     
  0.586245529628818      -0.150835291249046       0.457818367216242     
 -1.489239582321119E-002 -0.510301107175739      -0.137023617507010     
 -5.962797562253397E-002 -0.381494809774047       0.631534462334033     
 -6.588891730382661E-002  0.888353967213194       0.392860705155641     
 -0.185746631488326      -0.627466527160643       -1.22831923128731     
 -0.207224414568037       0.953962881832477       0.469258465598893     
 -0.958794788804330      -0.441754560735729       0.746837370210947     
 -0.455191979036742       -1.68090200105976      -0.316499307272908     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.1254907711746       -34.7849569568090       -10.4082110809551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0273607584858        36.3170027781189        10.4483869290111     
**************************************************
     Configuration num.    657
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.715717665279935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97648617254384       0.204592753953400      -0.107775531093672     
  2.390884521271555E-012   7.96058929169561      -0.340805533111470     
 -1.533182318277420E-011  7.380618866626810E-012   7.83930849232304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.738782584962947        1.15749519097794       7.771309814393487E-002
   4.60667370788487        1.31184892780387        4.16954447290385     
   1.06632220923483        5.25741156235293      -0.106310854279492     
   4.74431095898975        5.12894699471030        3.99877898090709     
   4.93084674256696        5.46582279345916       1.407700111887497E-002
  0.810225022249306        5.17580122381738        4.01406295176925     
   4.45298442751595        1.29964924387715       0.383059487593813     
  0.855397769593767        1.56535388773000        4.10580926522887     
   6.86106548384377        7.33205281658082        5.63697227674704     
   2.70249057069284        7.32966117413740        1.93636565530011     
   2.80458508129880        7.19434363555864        5.82413126847322     
   6.67115079410916        7.23633751866019        1.93461891681587     
   6.70484026000186        3.31303098987374        5.95923670224865     
   2.60921141631863        3.40845113048171        2.01228845451649     
   2.63456538447781        3.35454463074523        5.94226851971685     
   6.70030915673288        3.25882976852460        2.01104045537707     
   7.07283717032788        7.29037235061068       0.203767123733419     
   2.64461361439029        6.93360028065576        3.90829993552480     
   2.65516041502109        7.26949557346863      -1.073695025853879E-002
   6.53564594936740        7.30927015944099        3.85780601677940     
  0.948212273482743        7.08905192323088        5.88745628599675     
   4.67389078165769        7.24274497687497        2.14087615075336     
   4.77403854334918        7.56722415149165        5.82881113038010     
  0.704516449358968        7.40842058431950        1.86281610167325     
   2.53851921211498        3.09769595062214       3.103534505967134E-002
   6.75019845276857        3.44952490131461        3.94401776514815     
   6.82762693511435        3.41037205446871      -1.222977934896620E-002
   2.74903983824928        3.37237596930628        3.95523462314164     
   4.75209758864364        2.98323241692368        6.09025650467742     
  0.685250344961132        2.94770672485692        2.30566555004615     
  0.651529558882635        3.56949167867656        5.88889691399438     
   4.63785032171646        3.38386958920792        2.00531923811141     
   2.52061761311415        1.26706338003085        6.07724249703175     
   6.72065696035987        1.32607272317304        2.27637267140969     
   3.25750235837360        5.21041785777156        6.10427436057600     
   6.92560027834963        5.27977367123165        1.91456453287527     
   6.54257488215360        5.34511900656491        5.75792224330278     
   2.47442977289444        5.39295828620349        1.95131966031413     
   2.76246706510824        1.34567789037742        2.34870261179898     
   7.03402156866190        1.28446393472545        6.03626308960454     
==================================================
     Total energy (eV)
--------------------------------------------------
  -290.041207557344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.953572202994831E-002  1.820481493254084E-002  0.889818477648876     
  0.271371472096569       5.989248227622052E-003  0.224949855608539     
  -1.16916157222631       0.429924039440872       0.706730481342611     
 -1.366905031306458E-002  0.386089584686930      -0.237940953028145     
  0.293172798267858      -0.506124804252531       1.238309322777985E-002
 -0.594842099810659       0.323851958847405      -0.786840736286002     
  0.361229934117506       0.446977491372645      -0.783430329870627     
 -0.437871774496928       -1.64731752367168       0.413318826447988     
 -0.391945229948441      -0.303728106321304        1.85648109442792     
  -1.27414223191880       -1.26472550220304        1.09769619368554     
   1.27490021636006       0.645828457452812      -0.402535054528603     
  0.726526024786330        1.15776823159137        2.32476662558216     
  3.448638747378774E-002  0.368487267687245      -0.611926791495002     
  0.578354668185902      -0.997442753865203      -6.754157776109540E-002
   2.04305645091860       -1.73550434973012       0.706788864064752     
  3.563339092363921E-003   1.11624248976360      -0.988279257697327     
  -1.15086614898565      -0.262496057907501       -4.72096107528425     
  0.502081776902645       0.670053684786103       0.112506777176487     
  0.993411698216763       0.456053706054945      -0.262935217322837     
  0.496948511435292      -0.356120999145257      -0.833218066699076     
  -3.14532146869398       -1.05292171969275      -2.909165675497473E-002
  0.111152328330239      -0.220637028096132      -0.983063396339633     
  0.550924696558257      -3.664627557347137E-002  0.525449762133168     
   1.33985712413879       0.320039963819586       0.909738457573769     
 -6.111696651811819E-002  0.580158373638913        1.01382282474752     
 -0.706457231824880      -0.354386133547688       0.409395756288850     
 -0.129474642183787      -0.428733629628411        1.47018195298647     
  7.054814920892594E-002  0.494868105196140       0.885129536177982     
 -0.477286689631782      -0.137023393490228      -0.262883610067935     
  0.230459039656284       0.988973722811466       -1.14548268416404     
  0.996326995087878      -3.046826167395738E-002 -0.142819057874180     
  0.372916082249809       0.258832671461602      -0.322779148007672     
 -2.504125822711132E-002  1.165080869684556E-002 -0.653105075207595     
 -0.966601621547138      -0.108880591254769      -9.946973922134891E-002
 -0.807316148967629       0.848774317459272      -0.297194497865540     
 -0.289851087294080       8.302921540462051E-002  0.236693050182191     
 -0.457961995501209      -9.160760289249696E-002  0.566709649121670     
  0.192815738807433       -1.42193576558704      -0.534432518440860     
  0.520241084947226      -6.907461662375379E-002 -0.170403284505159     
  4.002817403071361E-002   1.41203533897806      -2.172484455885711E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.3745307882429       -53.9182054991415       -19.5130693033122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.48057890222251        29.0613386701931        13.3758031181530     
**************************************************
     Configuration num.    658
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.715717665279935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97705414868825       0.208539183320099      -0.115567030932208     
  2.380683716260273E-012   7.95871091599189      -0.334482114729080     
 -1.533391165031043E-011  7.377913115082979E-012   7.84187443415875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.705070434154497        1.13456522948268       9.079726680886768E-002
   4.62583243820409        1.29867522433095        4.14634114250043     
   1.08434772238564        5.24229966329150      -9.346059353605700E-002
   4.74609836719071        5.12720178701323        4.00799634499804     
   4.92368846121576        5.46686462804081       2.700955595664835E-002
  0.798027197738445        5.16314697743844        4.03058186694478     
   4.45952039660949        1.31050256964332       0.368094310544573     
  0.853305187240286        1.55711058957140        4.12225159734009     
   6.86335945401137        7.32222817030936        5.64867865782470     
   2.70034306347991        7.34979283301133        1.96269629241901     
   2.81652021043030        7.18753717698499        5.83115136989216     
   6.68058931980912        7.26996733778985        1.94913752691354     
   6.73143961176748        3.34267132538805        5.91444675713282     
   2.60004733360767        3.41860128716435        2.02946242413675     
   2.64229083845198        3.36029612049544        5.93441624881149     
   6.69981101091939        3.24969802186337        2.01168713377812     
   7.11543067640174        7.35667158293944       0.209270368936787     
   2.61913133143250        7.01153403926146        3.94289198951400     
   2.62914926146265        7.24184546049944       2.115641271798244E-002
   6.54432034495663        7.25842078655966        3.85019056334113     
  0.982109927604993        7.07698770181347        5.91328539429980     
   4.64435185053779        7.21670207846550        2.16359633869334     
   4.79848527882799        7.52804713944546        5.79786543427771     
  0.654794906013822        7.42646146372522        1.83135649217428     
   2.55339652062905        3.14309839800362       7.326119569412860E-002
   6.78224546525074        3.47368076887846        3.94320894754107     
   6.85723342041400        3.40586537659967      -3.848363001020369E-002
   2.77878312288685        3.32003337140463        4.00028568162804     
   4.75183041639556        2.97842648567949        6.05653543795956     
  0.640356282839904        2.96889088173948        2.38333266075374     
  0.628522521245757        3.56615079952614        5.83402694573908     
   4.61088646438408        3.36160266691000        1.92814161065939     
   2.53790024393392        1.26428938609736        6.09062734076318     
   6.70569421895415        1.30501294323914        2.30014639061912     
   3.23842188110163        5.19900110722885        6.09386080118550     
   6.89445250578936        5.24051148201069        1.94349159311796     
   6.55569597571905        5.35324774304136        5.74193914688668     
   2.44336465027917        5.38197784541950        2.02284802749970     
   2.72679013974154        1.33505229338350        2.35767056456165     
   6.98868067638724        1.34459417356807        6.00482418739422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.542086444206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.224299759093835       0.141565700540391       0.700122112775787     
  0.234643425471279       4.652068301772692E-002  0.416223958168195     
  -1.28332022244348       0.464492791998138       0.706345437541922     
  5.580042215110956E-002  0.396814673312779      -0.348448703262262     
  0.371587815767759      -0.570570826260869       2.867670542163494E-002
 -0.604167633281983       0.493426045177469      -0.924758032326443     
  0.254160734589277       0.454070143867631      -0.878324274343916     
 -0.366622074278763       -1.83733496015604       0.585943308407466     
 -0.250478060536153       0.402661597886836        1.63605539156262     
  -1.77585505668042       -1.65055230955713        1.12672739226138     
   1.36751840702317       0.891613743284787      -6.449824766559565E-003
  0.506553345249474       0.404749979545120        1.57334472543887     
 -0.777295288481376      -2.360977805606489E-002  0.255844953858639     
  0.470714589356698       -1.35165582726685       0.286364318140436     
   1.77598982273470       -2.13556592155018        1.37446910440465     
 -0.229544484122011        1.14717427006300       -1.13166777873446     
  -1.74712373001817      -0.620614698724501       -4.83262958919959     
  0.461196372647445       0.471534945725682      -0.479691841816257     
   1.25238488914189       0.433643222856279      -0.415554407187405     
  0.564513709359206      -0.144140001648825      -0.267908492251026     
  -3.77348803714258      -0.956731591914740       2.282165830175183E-004
  0.425195679147050      -0.177215067561910      -0.942312473708658     
  0.423431544863703       2.307443599853159E-002  0.696438771929644     
   2.36003193751567       0.231395571179629        1.31063239847523     
 -0.265311170509525       0.422211055551711       0.294929162695684     
  -1.11247907223839      -0.430703540049430       0.138789155158357     
 -0.144082665640122      -0.317137433277377        1.39297011058260     
  6.855530799702618E-002  0.591960155618334       6.717982626125810E-002
 -0.362877293507556       3.951990692743322E-002 -0.207907237628480     
   1.02896282352054        1.12220737892251       -1.39390544939165     
   1.89725656448622      -5.656219031217967E-003  0.255361308147703     
  0.536197105044635       0.364948302165337      -0.135090408952310     
 -4.583153590497147E-002  5.840414904618960E-002 -0.396539670522302     
  -1.13779579021469       0.153665640763428       3.071780519047666E-002
 -0.556675106479793        1.14046037810084      -0.244663951989995     
 -0.373722880908850       0.803975310045087      -5.513346667702799E-002
 -0.470811342555930      -3.099980702660467E-002  0.700796527094847     
  0.199772464808411      -0.961655109113053      -0.465428671879953     
  0.553880143042648       0.170290396295721      -0.305994349733169     
  0.240918558781936       0.340553811978889      -0.143556677210834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.3973342577558       -54.1438363482638       -15.7461645086646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.43204954847755        27.9508402397678        12.6958913025741     
**************************************************
     Configuration num.    659
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.715717665279935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97519634487363       0.208435992921354      -0.124016093324491     
  2.367679715109869E-012   7.95519167491025      -0.328436748599028     
 -1.533539857942592E-011  7.379247206241383E-012   7.84238506736513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.672705998363010        1.11131761111902       0.104591286125521     
   4.64293340389648        1.28310236224668        4.12217335284915     
   1.09820268587634        5.22917672879060      -7.724752407743049E-002
   4.74659969834310        5.12119176173645        4.01702793155400     
   4.91609405231344        5.46236498286051       3.724527396823644E-002
  0.783192555501344        5.14858451332856        4.04209035121422     
   4.46504508607701        1.32166023908837       0.351763938615647     
  0.848545542394603        1.54142140728678        4.14052980201587     
   6.86292683135820        7.30858321475817        5.66313417158478     
   2.69257044089726        7.36353066996620        1.99268227597863     
   2.83062497724238        7.17931260047944        5.83549062486132     
   6.68931050342792        7.29976033209562        1.96621024880337     
   6.75374978255561        3.36886243163317        5.86793066126582     
   2.59108519287238        3.42431012401208        2.04715851592731     
   2.65464345029464        3.35739611863202        5.92785912086237     
   6.69606678716370        3.24045342249356        2.00949256021293     
   7.13195709524161        7.40906655064706       0.134031276975854     
   2.60068745406194        7.09530991193274        3.96793347668899     
   2.62599216381310        7.21738626087215       5.026465893575117E-002
   6.56015026764707        7.20672354226410        3.83733432727500     
  0.970814952740726        7.04678895067415        5.93667604096777     
   4.61775956705140        7.18292795992345        2.17033080373812     
   4.83067283337801        7.48344592417066        5.77016154857034     
  0.633179759737697        7.44038506008765        1.82358326313804     
   2.56052530052332        3.19517179353831       0.117749154052313     
   6.79606948508173        3.48520972901725        3.94521112581552     
   6.88342741043513        3.39152376278133      -4.497960784868347E-002
   2.81348419184593        3.27889200762264        4.04564612085732     
   4.74692891451302        2.97733385081542        6.01535007127325     
  0.615229524952187        3.00865935338130        2.43569073991939     
  0.635345215150538        3.56870652482303        5.77957944456224     
   4.59111586982278        3.34346545146143        1.84448250715794     
   2.55221038922239        1.26406774995373        6.09561172758548     
   6.66805353410534        1.28281668084705        2.32506841524882     
   3.20492740852616        5.19885242002016        6.07975819032838     
   6.85166623875107        5.20355244261612        1.96969338856381     
   6.56321326030655        5.35505602161309        5.73367153620837     
   2.40945672609607        5.35834779845433        2.08717577935613     
   2.69913357749986        1.32123377208371        2.35874554624818     
   6.94587925223911        1.40732396721886        5.97010715553600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.575402509152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.347529591302520       0.244196742695961       0.497806483899003     
  0.191812928116857       4.560393348781758E-002  0.596244490397928     
  -1.45275576146146       0.591218951904097       0.646395498534371     
  0.115625580712102       0.455961780196151      -0.443754367610339     
  0.439045306130956      -0.556716990724324       4.864768444966005E-002
 -0.605293025298328       0.784894930555665       -1.03337665672087     
  0.216531382523574       0.370690788925415      -0.963594294852674     
 -0.280864987478957       -1.81705933091991       0.530647825673322     
 -0.245005514978704       0.790882361186730        1.69338026556151     
  -1.92903489591787       -2.03929087230147       0.933335096664223     
  0.661070529588383        1.07896472747218       0.401906062013630     
  0.881275121891105       7.348512898218751E-003 -0.328472539062901     
  -1.26337437397715      -0.307320698344220        1.40379497537133     
  0.488530496347196       -1.69217032925063       0.583485666131533     
   1.65194258807726       -2.25335570474997        2.06634813495998     
 -0.384903222053564        1.09474284980241       -1.16049104931849     
  -2.19086834409446      -0.893194138635641       -3.49163136134754     
  0.340640001824153       0.285254052975220      -0.921858848783008     
   1.34656273726298       0.395634119987355      -0.522784199105810     
  0.447414830242528      -8.298442489032064E-002  0.209811883999831     
  -3.02755733406856      -0.746413908151559      -5.899928916403205E-002
  0.689604080459946      -0.125069483330686      -0.816163064239709     
  5.504366684484703E-002  8.582400428770490E-002  0.771018162111750     
   2.30414920551578       6.054497487344896E-002   1.47364058794218     
 -0.380778861825001       0.203051425976167      -0.414709401576173     
  -1.35292515280342      -0.494360627899278      -0.225751396339761     
 -0.157143619668724      -0.189788814072290       0.979947145775867     
  3.283020900039452E-002  0.604338516644011      -0.885196072831528     
 -0.250811380389361       0.192466111977194      -9.316299482826003E-002
   1.53460517318851       0.935889820603676       -1.29681351714457     
   2.19288236404396      -0.122116900188211       0.662904584666418     
  0.657347766542386       0.451575282015957       9.783209542190191E-002
 -9.931146595947432E-002  8.509568880488667E-002 -0.149812918070745     
  -1.14141878092340       0.488717825501297      -3.396817607255138E-003
 -0.260909695532851        1.16736931730291      -0.201394154029575     
 -0.414726987527370        1.24587131510052      -0.270617160047250     
 -0.419005707664263       0.107452571022116       0.769582530220097     
  0.269488563195914      -0.429915391048179      -0.377239922164860     
  0.565368080123526       0.583707053588650      -0.382557178471791     
  0.424227749980461      -0.613493445265259      -0.324331262260930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.1725572969241       -50.7807565513395       -17.6434350945457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.52231071200841        26.7322786983243        12.4844806775219     
**************************************************
     Configuration num.    660
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.715717665279935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95539888586879       0.195414746071454      -0.169224638867048     
  2.394333460718559E-012   7.93306846113778      -0.306405957326468     
 -1.523433941272456E-011  7.295569774606441E-012   7.84882604264862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.561951284280741        1.02675148943761       0.169266968084533     
   4.69282150927692        1.21148194110546        4.03559357792716     
   1.11253974847249        5.19815538776963       1.969848128743309E-003
   4.73692413970238        5.10076693667751        4.02458954363274     
   4.89047663576977        5.41117195514490       8.038247452328680E-002
  0.705635005445114        5.13044456627578        4.04451676706811     
   4.48764361631085        1.37887516265983       0.264017556029786     
  0.849885355824611        1.42836401345245        4.22209376456511     
   6.83542198725657        7.25282046900793        5.72007050836656     
   2.62710306763997        7.35490433980380        2.10820831224098     
   2.87648364115860        7.17274265693098        5.85820238164348     
   6.72992568174339        7.38007340695807        1.99855427933106     
   6.80073802098871        3.44417410822697        5.71606171750516     
   2.56635259615924        3.40109483042581        2.12457234559726     
   2.74589546159011        3.28844572040367        5.96227332902981     
   6.66416061049462        3.20156329696690        1.96596735439769     
   6.89984560980901        7.46721076682550      -0.403613157728740     
   2.56187812925574        7.41864118196125        3.97267853521745     
   2.77037782846767        7.16248228233070       8.767960357216263E-002
   6.70141173488132        7.01088379107966        3.81076726995314     
  0.739507613416527        6.83989164446817        5.95346164818819     
   4.60138916718030        7.02391718242006        2.10825826090006     
   4.86462637878463        7.31975147111373        5.72568866660170     
  0.703678492376260        7.45405324685984        1.96272428554098     
   2.53392418841285        3.40845623950500       0.174185672449833     
   6.67985219386404        3.43775007526600        3.88731613993879     
   6.96949780079199        3.28836650206743       6.142559347636852E-003
   2.97223782332648        3.19928107714324        4.02562116683915     
   4.70627226924394        3.00063167671789        5.86929264798500     
  0.688537712640272        3.23901123746743        2.44808028018567     
  0.869407446691837        3.52991532351264        5.67899665034801     
   4.58951792038434        3.33906374660469        1.60444173951087     
   2.59293068874945        1.27548520193727        6.11798758099096     
   6.39442835542184        1.34215889565187        2.39462442828850     
   3.02615228510851        5.26942838478868        5.97767028414336     
   6.62636733955273        5.21841190115281        2.00147391262408     
   6.56481625351190        5.36488581211087        5.81429790596398     
   2.30082904735878        5.27700223509618        2.25766231382766     
   2.67242428261905        1.34262136470406        2.30305496359502     
   6.84082913724664        1.47896273004803        5.77573273111611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.506328123593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11872604465472       0.924240987803816      -2.498332076740922E-002
 -0.413861441571816       0.202311740407330        1.26144457371917     
  -1.58550750343668       0.787102327041291       0.160060702362739     
  4.906726590159033E-002  0.614637125427402      -0.714905817551704     
  0.107317073429684      -0.334940767348324       0.168280697598776     
 -0.458106687488396        1.10592672640884      -0.718341905910338     
 -2.964843773088750E-002 -0.151958128699951      -0.822491409474083     
 -0.105016472747642      -0.472781111730269      -0.205896565346551     
  -1.84739541033935       0.793037516616461       -4.22936610013870     
  0.562764777353775       -1.99626051424701       -1.64113033564141     
  -1.10107121801825        1.37956826369006       0.164192895006733     
 -0.272553025116148       -1.71694152275713       -1.25928185164107     
 -0.311951223682841       -1.43930598471513        3.40533368589978     
   1.54436687507716       -2.04754483589377      -0.700355237035434     
   1.68091990817076      -3.690836402803972E-002   1.24994588011541     
  0.165773201825348        2.52899792887272      -0.830878691574608     
  -1.02203453345848       0.462451581929809        6.00669016211715     
  0.218132421015110      -0.350919032300246       0.797012967269164     
  0.233602365393326       0.233024055171944      -0.439401712566715     
  0.166369687205984       0.504669067600834       0.166147789605081     
   2.44123170419708       0.108385683379796      -0.155059255650344     
  0.288759939626332       0.333042672146804      -0.113403759785994     
  -1.44221843962803       0.485948952045903       0.244557764300587     
 -0.853363459935824       0.220760441869793      -0.192685254345531     
  0.137489153240074      -0.866066518376669      -0.971039098347351     
 -0.653154826969783      -0.133808833982856      -0.734252421004381     
 -0.229377440790631      -0.124882704773343      -0.356795269217610     
  2.594610180825740E-002  0.285094866718447       4.980163850873146E-002
  0.986099426558376       0.283104417466117       0.631514195975131     
 -0.630933067982863      -0.815829097774404       7.450671512409909E-002
  -1.65330618343222      -0.481925961773844       0.772440518857609     
  0.826003224457037       0.425204731901607       0.808785770305435     
 -0.324756805741002       0.271467627697136       0.654355448657486     
  0.327406228393711      -0.550974285509907       -1.09243708103629     
  0.130528517305670      -0.988710535670272      -4.985042202385603E-002
  8.082969124397366E-002  0.678914877982681      -0.645146152670410     
 -0.359082577172931      -0.412768319026905       0.569628168809699     
  0.783206239130915        1.31229158003530      -0.382288603139063     
  0.584560457074233       0.451594236426188      -0.798029642565586     
  0.837495480581040       -1.46325339722488      -0.109127574235232     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4262512642609       -15.4994311673931        3.07869325640627     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.7357142351328        26.1809667631183        10.9520375869133     
**************************************************
     Configuration num.    661
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.770995896998687E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95019988630604       0.185611602504682      -0.182502598230730     
  2.380943286837804E-012   7.92457661135184      -0.301559552174204     
 -1.523271294576585E-011  7.298319131675121E-012   7.85027553011064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.538901634863888        1.01100624354416       0.188749237649723     
   4.70234528706610        1.18943594741134        4.01941555313799     
   1.10443455506055        5.19303258385195       2.243173488122416E-002
   4.73123133512943        5.09450041292811        4.01731936826994     
   4.88759337344018        5.38762714504472       8.845053395111059E-002
  0.684052776238967        5.13385249936656        4.03811515329619     
   4.49461120878508        1.39182763772676       0.237412796632800     
  0.849815545004788        1.39260748574409        4.24390110800897     
   6.81826187484198        7.23674237587330        5.72252268826569     
   2.60930310689425        7.33960789414083        2.13071985847027     
   2.88391903574829        7.17411908301369        5.86693798852601     
   6.74097391261055        7.38189756231241        1.99592328626661     
   6.80632920939135        3.44874037885326        5.69128966796873     
   2.56554741913226        3.37973787900174        2.14342148936794     
   2.77641422561911        3.26112847906314        5.98326524967877     
   6.65380665640645        3.19443276526901        1.94610319764504     
   6.79202998818927        7.46223990354249        7.41542201576854     
   2.56813942819005        7.48519692789149        3.97382147278728     
   2.83684253185942        7.14832918112192       6.831480346863258E-002
   6.74960534449806        6.96614671046849        3.81547424342936     
  0.715217954194785        6.78354270713423        5.93995717445484     
   4.60592789986401        6.98871816274266        2.07747516749877     
   4.83277938997032        7.29435994936391        5.72861024078280     
  0.706593529570852        7.45502438031232        2.00426600695922     
   2.53318213914193        3.43431359710817       0.149386101341454     
   6.62727155128218        3.41413557494712        3.84831646414779     
   6.99285407385790        3.24723230386235       1.512862017452626E-002
   3.01974451215311        3.19428490281491        3.99180694950764     
   4.71322147156703        3.01885592830330        5.84791916192864     
  0.706306130313666        3.28344315072746        2.43322262700928     
  0.904419536299779        3.49664835810621        5.69252260467072     
   4.61518632829439        3.34769372580819        1.57616499183722     
   2.59839485897120        1.28416382426287        6.13803884081152     
   6.32793866930317        1.37301375017690        2.38292947102949     
   2.97635071098122        5.26730334302922        5.94753998954334     
   6.56936102205155        5.24710241737242        1.98126857312284     
   6.56291994089376        5.35310698886234        5.85892125233249     
   2.29896502151871        5.29234356769914        2.28118563575706     
   2.68549456299619        1.36516560421665        2.27651663480392     
   6.83925044767329        1.44450277865373        5.71432249310168     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.318452512260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12516634762919       0.925679191656026      -0.114419101337450     
 -0.550077547112354       0.259464942996003        1.36196510575853     
  -1.49632047380294       0.720319539576093       8.808843451647473E-002
  4.515278964196615E-002  0.640674530736771      -0.788465115058178     
 -3.762803233805209E-002 -0.179303652264195       0.130187319039040     
 -0.276068231036719       0.771971321570348      -0.462063638708993     
 -4.261048639924540E-002 -0.313396653785897      -0.612271544191540     
 -0.157593532585533      -0.164093571726070      -0.267443043621738     
  -1.60317103524831       0.698888097807578       -5.34821613660376     
   1.30127453352156       -1.89492624005613       -2.35228184932985     
  -1.18831184787812        1.17385832638330       0.231027213538342     
 -0.993353904683395       -1.87443449817157       -1.02085347004179     
 -0.278141637803333       -1.98465429910476        3.28734347254383     
   1.75373394880024       -1.51904699760388       -1.41291915330671     
   1.10860160562565       0.601379382965652       0.656913904242794     
  0.368984533619919        2.95819238174870      -0.751843611889178     
 -0.685197635198888       0.940269829997818        7.38619263667207     
  0.296942289857400      -0.309595119238658        1.17085042248213     
 -0.178448629299400       0.176567916366924      -0.263529810750584     
 -0.177640508901484       0.677589002392265      -0.172291381164325     
   2.49729622194718       0.370447705577928       0.198185948084752     
  0.180712527049290       0.601744914750831       0.184374807353175     
  -1.15726062601416       0.492349944086357      -0.115764138927103     
 -0.980169341284419       0.334439407345361      -0.418071969120425     
  0.365284049366551      -0.979625319207356      -0.498798894932694     
 -0.482635228831445       0.211351132846873      -0.197329697958284     
 -0.115927819183244      -0.128074322809664      -0.624431661584428     
  3.847195370532926E-002  0.187818717654817       0.808985365038320     
   1.11787266551306       0.195692811149376       0.732111954680843     
  -1.18551478903285       -1.01999582328949       0.126407772273646     
  -1.95116861325564      -0.348232401293703       0.409567774751294     
  0.638695062857493       0.357935890349102       0.840279296896778     
 -0.315430235609940      -0.122431452748844       0.717626333496372     
  0.648918001593221       -1.38657833691282       -1.29091764247107     
  0.212578141515879      -0.890156580789322      -0.111164342437632     
  0.386531460209350       0.391839118277865      -0.668672827537352     
 -0.339750106616963      -0.482944930894437       0.416698364488670     
  0.824672651507801        1.10242422724319      -0.436889885574971     
  0.453870368862523      -4.268037754115948E-002 -0.827094366798410     
  0.826864366673055       -1.15306501292905       1.268418559919342E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8556460220153       -13.1413630660207        19.2584130005750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.3274140546762        29.1019970551094        12.6391128049448     
**************************************************
     Configuration num.    662
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.770995896998687E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94717816857331       8.644734750192640E-002 -0.243586931685560     
  2.288102952414913E-012   7.87150884668514      -0.262683862007773     
 -1.524288397182701E-011  7.299588090907865E-012   7.85981832334480     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.464445709940261       0.976238597793575       0.289361926727219     
   4.73713086600737        1.06528215985476        4.00602748975851     
   1.00623736888969        5.18371465366585       0.139881898492096     
   4.71802135100142        5.04273340902926        3.95981627587395     
   4.87896524638600        5.23544472173525       0.118848766505078     
  0.586774287731118        5.15167574168038        4.00467652725593     
   4.55355253173367        1.39547378137686       0.101424011660393     
  0.850071833250507        1.20736583001108        4.34542948718617     
   6.68758107549547        7.11616887924239        5.69491601823461     
   2.61167939284149        7.21490610459484        2.16354171782263     
   2.85476860111978        7.17181730328559        5.96320542282576     
   6.75392327860407        7.26469032315262        1.96187990693242     
   6.83857967588297        3.34764872788333        5.68345322025763     
   2.62560387948897        3.23516571288671        2.17721846201180     
   2.93588150915508        3.12446612027573        6.08821032601563     
   6.61889885308508        3.21274005063258        1.85648896099028     
   6.28802472219660        7.52199487890501       0.199769516262096     
   2.66974025381642        7.67107010871718        4.07885814737063     
   3.05842442820759        7.04997863580382       1.882963248963212E-002
   6.91974797234666        6.85355348814563        3.84519193495035     
  0.855274460742778        6.68838652644594        5.99052372195100     
   4.66015716146896        6.95024257496311        2.05632027557118     
   4.75155121202708        7.22487941181159        5.66997129485652     
  0.678708257038454        7.47134086351634        2.10730165438803     
   2.61791144046202        3.37154446893463       0.110174150718597     
   6.37427441417656        3.30647616880949        3.79997936702382     
   7.05283345654063        2.95960589405406      -0.106288202919498     
   3.22342706694490        3.15550948660195        4.04933977571058     
   4.92279734492080        3.12017374858600        5.91569140827191     
  0.630984938049504        3.26418926333326        2.38912718827300     
  0.781003630807442        3.25609347249772        5.85252686158446     
   4.73651400033528        3.37829411419203        1.58240586326587     
   2.59728290034609        1.24716817055019        6.40045665758364     
   6.28970788709938        1.24477499979081        2.05961947823962     
   2.82599907802703        5.14140083871440        5.75240752013784     
   6.54315438583645        5.26677374932285        1.78619219828347     
   6.55378606687005        5.17728182436052        6.15745518450315     
   2.46730577151316        5.33936741000715        2.30401290767282     
   2.80640289916774        1.34009464513703        2.00140177637848     
   6.94648278398034        1.11031230818177        5.45241374832804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.523442861922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.786359718834018       0.475238627976972      -0.394908487048754     
  0.462705056027216       0.910327338257839       4.781832263681995E-002
 -0.547905373808900      -0.463013603514495      -0.470720945711253     
 -0.336747039877997       0.871066703465365      -0.359299029446566     
 -0.844193267242328       0.826272508246210      -0.657069699101177     
   1.33759425804278      -0.848545892389474       0.385282169278474     
  0.463857001816289      -0.591669741804501       0.624825405039553     
 -0.148754133226676       0.940815130780061      -0.591553847756284     
  0.497648106745738      -0.534293283595698        1.42558643417262     
   2.36189483753911        1.22322992823059       -1.79848605511461     
  -1.11349387983122       -1.45215304692311      -0.171627000165202     
  -2.22969268944739       -1.23092565697468       0.307229478095796     
  -1.12282605155442       -2.09419061637076        2.45311532182871     
  0.698990921807452       0.626661466359152      -0.743236128172195     
 -0.986686341048085        2.13717017032055       -1.82058127205078     
   1.14739969186873       0.237663517832978       0.548257694713796     
  0.982164477772041       -1.04544374054606       -4.19766768905175     
  0.129511192070564      -0.966634674377941      -0.960322000573948     
 -0.964684678415294      -0.474936362395909       0.813841935622987     
 -0.902274927306012       0.291087274372944      -7.606230270549479E-002
 -0.691451044867142        1.23664395663103       0.800796845841715     
 -0.630153179419936       0.110697998233266        1.36642359002404     
  0.399391561203595       0.351555885417922      -2.975399843710505E-003
  0.376599586301905      -0.129602479095610      -0.436157855729833     
 -0.123254660967999       0.331823762904478        1.03858909196751     
  0.628343121771440       0.216409443531432      -0.349986062984791     
 -0.505080066997119       0.647165403893472      -4.730036087716300E-002
  -1.09289276159069      -0.904685075965071      -0.343137847335496     
  -1.29002075293768      -0.629096884417055        1.09137922221597     
  0.833918044629072      -0.657024447810757       0.157377555734871     
   1.18533180910816       0.257961983944169      -0.467647753540236     
  -1.08210879590119      -0.280397536928379       0.524727922659231     
 -0.189110177733097      -0.651126712445650       0.108544775175850     
  0.583419333317628        2.02042239140398        1.02172144018038     
  0.608416076089955       0.323564246653977       0.122120000191270     
   1.52452276622801      -0.720800249699666       4.395783798205494E-002
  0.566114699367165       0.885277821043416      -0.205864453961636     
 -0.215451985031312       -1.64146067301296       0.138874492570901     
 -0.103892678209403      -0.779107843828750       0.193676298972791     
 -0.448090954802981        1.17260888025562       0.881063631321851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.0180680813414        4.05829739946669      -0.495650249049736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.6117379711035        16.8282651621952        19.1789490931228     
**************************************************
     Configuration num.    663
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.770995896998687E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94361855011872       5.623843499416216E-002 -0.254009461946998     
  2.335212665252422E-012   7.86147121105918      -0.251130799287480     
 -1.514299165247529E-011  7.187588045385899E-012   7.85980795861028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.456165419632810       0.975827238670976       0.304909728534977     
   4.73851660716548        1.03882266904325        4.01113951854966     
  0.979092034711554        5.18128585577416       0.166649087969791     
   4.71763917626899        5.03377739772884        3.94490974709780     
   4.87272161629038        5.20755755637492       0.125963808949581     
  0.575953189581989        5.15406494844560        4.00171950990321     
   4.56893602118683        1.38016052951797       7.859959002576856E-002
  0.848333655631475        1.17876985163797        4.36354420118929     
   6.65634123921346        7.08561296630618        5.70129396831718     
   2.62730042504841        7.19528063803395        2.15672670253833     
   2.83134252631269        7.16429800637675        5.98973082337607     
   6.73266127693575        7.22311718578588        1.95539235389236     
   6.83690795967866        3.30343846323304        5.69808560615919     
   2.64213727931968        3.20690083832187        2.17220509750950     
   2.95960618221891        3.10799585795173        6.09723884370626     
   6.61680426068054        3.22302335470656        1.84581316635945     
   6.21908098190814        7.51584096211518       0.261411667432216     
   2.68808062719888        7.66627551441855        4.07331238447705     
   3.06176515642691        7.01468434470144       3.954393619365862E-002
   6.92435936437747        6.84210685843635        3.85797658902131     
  0.875483359916305        6.71667826745121        6.04158992183040     
   4.65514289497772        6.96625676638262        2.11358230087770     
   4.78982500439395        7.21768512141392        5.66083442047974     
  0.702770271610904        7.46617152340891        2.10689954824333     
   2.63377297571950        3.34737628379725       0.164839745248427     
   6.33911766616810        3.29959578508941        3.81110481050052     
   7.03777870690164        2.90503290979999      -0.138325908444337     
   3.23593611991545        3.12657226799194        4.08922951452563     
   4.94973817583929        3.12562510474634        5.97123462201442     
  0.635569625165919        3.22504163378228        2.38689282182270     
  0.763271341775325        3.20567922725820        5.87098825209770     
   4.71464759193975        3.37226778170832        1.60622776890898     
   2.60005422849560        1.18843866682262        6.46438230412501     
   6.32567418061128        1.23043401690349        1.99285216489809     
   2.81750682855722        5.11768854829246        5.70930873008245     
   6.60986693494280        5.23123838567138        1.74186627738671     
   6.56335661101015        5.15291853937019        6.21484055302223     
   2.50473291698780        5.28765710211275        2.30466235389886     
   2.82160283201689        1.29290357686303        1.92709188913178     
   6.95394549096905        1.05488446678566        5.43148032775470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.282480850648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.855944360409462       0.504472383725339      -0.338241902602854     
  0.625420452894855        1.11538818276551      -0.192034805572105     
 -0.379347214362976      -0.628984622875344      -0.434044870549001     
 -0.542266703183514       0.809375885697187      -0.207067419206706     
 -0.967437310807939       0.808837791045500      -0.649477245460808     
   1.50373224366071      -0.951615276711920       0.421197717027220     
  0.463717894000277      -0.363104810005494       0.812032526368701     
 -3.230791762893068E-002  0.978054021190706      -0.783374474527643     
   1.33518413169209      -0.835332599568248        1.46212730449488     
   2.17516902101877       0.908539308101866       -1.64580149594445     
 -0.345984950967364       -2.02649041209363      -0.565575923944425     
  -1.27977758340593      -0.768282205917538        1.24448750980333     
  -1.11140700061772       -1.57824402175192        2.34002781422593     
  0.696795430422892       0.436481013751651      -0.389408486318827     
  -1.36864570743233        1.75370005048171       -1.33843043413761     
   1.07288498215394      -0.583802115522205       0.822721273674966     
  0.787353557388377       -1.58831560462340       -5.50484540431009     
  5.033545124433331E-002  -1.07743057897352      -0.634906773547753     
 -0.833891187625690      -0.668488674630088       0.724057327286854     
 -0.826176050912941       2.606200289069882E-003 -0.214183337989139     
 -0.804750103468368        1.00387424365647       0.648510180104048     
 -0.286852416898170      -0.311699431986369        1.23345068894125     
  -1.04349537241024       0.279618552152017       0.209099390502022     
 -0.327058013435081      -0.370218094040606      -0.414273039006088     
 -0.295181319243949       0.464524497642811       0.169326525933212     
  0.824178253217922       0.166587911905764      -0.674342190649451     
 -0.519261120094512       0.736081867004144       0.306950251429025     
  -1.11677363754272       -1.09433618609182      -0.737597371009058     
  -1.70309055593481      -0.676073552125056       0.984444492452055     
  0.780440216464463      -0.526155025005902       0.223136317386865     
   1.52461107277522       0.347052274857390      -0.481957254453086     
 -0.735461257417083      -0.278898927106945       0.513579962622051     
 -0.214284939420489       0.593382978495671      -0.174810889623407     
  0.564516937163092        2.59710592035652        1.58393924562675     
  0.577178910906977       0.329072358794895       0.320225687038742     
   1.30031085470889      -0.462969714071618       6.950713281388932E-002
  0.739358975768261       0.766109319289744      -0.413845048674342     
 -0.325519427289521       -1.14192256323372       0.217948047530563     
 -0.137728177304980      -0.327658288380209       0.512626442890248     
 -0.678790926831926        1.66314431026292       0.974024286523051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9667248741366        6.76970976622567       0.307201279627697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.6163414755209        14.1608052085307        22.0183248544125     
**************************************************
     Configuration num.    664
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.770995896998687E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94004370820295       2.554777653353189E-002 -0.260353823800289     
  2.306063581588347E-012   7.85158603536163      -0.238015986660569     
 -1.514221622422413E-011  7.182266555756873E-012   7.86007953634252     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.452160027743812       0.977006615823222       0.319906966153614     
   4.74317879601621        1.01568846126580        4.02045637322387     
  0.952843089672835        5.17891763302616       0.194087054092340     
   4.71389464148776        5.02713716783553        3.93583000416251     
   4.86337771388763        5.18048569482372       0.134667556473003     
  0.569906918516923        5.15535488657631        4.00128059337219     
   4.58411251829200        1.36213704248407       6.209371950527912E-002
  0.845425961114090        1.15263595551702        4.37978813849688     
   6.62920057870372        7.05451921158660        5.71626155116153     
   2.64646532096243        7.17667950500813        2.14806884959941     
   2.80634695813845        7.15442255808588        6.01884182169725     
   6.70876212673584        7.17884710049584        1.95679527245071     
   6.83317524200119        3.25558644032414        5.72075737297348     
   2.66136336708893        3.17952743582405        2.16745682122933     
   2.98025247129797        3.09526272988497        6.10570311536561     
   6.61698108386217        3.23128002644142        1.84110339183421     
   6.15863026836514        7.48645055419582       0.248558786026993     
   2.70832779968957        7.64635061885806        4.05932876332704     
   3.05755428660517        6.96789150169727       7.127544232987962E-002
   6.91854804927563        6.82804255624569        3.87076638856511     
  0.880827421254141        6.75831731691054        6.10827658070725     
   4.64620954349003        6.97580962576222        2.19263443920800     
   4.81444703829568        7.21415315229580        5.65623188076455     
  0.724269387459416        7.44868575825921        2.10288311013064     
   2.64959841448213        3.32935796428524       0.228886573447868     
   6.31623294906063        3.30224718373880        3.81985400550333     
   7.01737019896574        2.85793706212226      -0.158305936460923     
   3.23434325155454        3.07907105659172        4.12504413125028     
   4.94842414962395        3.12044164879362        6.04787194338626     
  0.652293688378386        3.17568249444153        2.38190434098834     
  0.767784465424437        3.15872416845714        5.88199434702969     
   4.67990528884051        3.35807752651463        1.64106795092969     
   2.60691131716542        1.14270504291706        6.52817371439402     
   6.37343974508921        1.24958703098887        1.94515006850971     
   2.81999834613934        5.09524507790403        5.67365623827426     
   6.69582469434212        5.18922990059392        1.70013195690266     
   6.57989852538578        5.14158727219259        6.27467652176842     
   2.53785728670388        5.22220183751482        2.31284121583006     
   2.82891871483007        1.24011827648790        1.86371031881692     
   6.94973202899245        1.02757661697461        5.42887987042987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.573354681292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.832281945957655       0.518846725855069      -0.260924330417809     
  0.726374129823751        1.32250563743526      -0.319239627172295     
 -0.264765452923419      -0.708492973494503      -0.372299765612827     
 -0.752020916968555       0.694510371765331      -4.868577652820186E-002
 -0.969482455201250       0.758406989816345      -0.609775565726766     
   1.57182131592686      -0.998819231403096       0.445956357196663     
  0.536258378130708      -0.201087007089423        1.00627514300292     
  7.012248324568694E-002  0.936742126367498      -0.946408599171259     
   2.19049989991234      -0.763666602023644        1.64940322864345     
   1.88202206293918       0.382106448195390       -1.49737251282832     
  0.249672209083701       -2.49858246786361      -0.913987866039524     
  -1.12571783102368       9.183496579488037E-003  0.618614706609005     
  -1.02564719034936       -1.16335554763590        2.13429394603395     
  0.586065109771404       0.144983338901850       9.128543465982752E-002
  -1.87390285004741        1.49747501835585      -0.828911222256241     
  0.931123359999790       -1.37018562342741        1.00714399241822     
  0.959916382061795       -1.79778215206338       -4.72743346867601     
 -0.164333906645014       -1.08511946848661      -9.734312275820987E-002
 -0.739535975671455      -0.803764239780608       0.513830738255283     
 -0.625769334596128      -0.225280077292252      -0.268065971442936     
 -0.937734416187473       0.720739977988520       0.457289181762283     
  0.237399860304543      -0.585231172872728       0.879025157682459     
  -2.20560173489217       0.173328888504040       0.305163804234692     
 -0.764529086481233      -0.553795453357322      -0.350500003588018     
 -0.469857020183155       0.514204132348280      -0.910387421675098     
  0.963602956325538       0.162104442351268      -0.671521310524192     
 -0.442360834762510       0.793984902193004       0.560710259259981     
 -0.983360487197573       -1.12726414598233      -0.948566086046684     
  -1.48686155261896      -0.497721082278535       0.634360513580096     
  0.522042487166604      -0.374414317043894       0.261060364956045     
   1.35116974054860       0.481866505073557      -0.440502177375384     
 -3.855024572748030E-002 -0.145254193092326       0.492352466479731     
 -0.247428638312531        1.57591934119450      -0.400142224175471     
  0.576054185885254        1.76363281314141        1.64324588512158     
  0.517138728870162       0.378225629230625       0.486564842859192     
  0.988457388472472       0.174259652794461       9.591631339751153E-002
  0.800307580575247       0.394884444420661      -0.638697346698737     
 -0.411934156368573      -0.444082204687844       0.268124912008444     
 -0.146323295849673       0.121054307698852       0.725115351649983     
 -0.818284116448363        1.82495714296610       0.977611682165466     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9786809172013        3.97541755568234       -5.80908973643441     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1729025643102        11.1462112365099        23.6556495215044     
**************************************************
     Configuration num.    665
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.770995896998687E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71342895588560       0.140581581593787       0.173991623433451     
  1.681591132542997E-012   7.95103628584845       2.769463895060617E-002
 -1.517225675672954E-011  7.198253122485514E-012   7.83131781211346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.749275050307899       0.927794549921727       0.570454148253370     
   4.59236554962313        1.16009885602047        4.77778150699871     
  0.647404207266202        5.06519750514383       0.853108130544828     
   4.83769963938762        5.18694415489254        4.49966269484984     
   4.80806420303459        5.13656726380379       0.976750061411385     
  0.789423130832483        5.15265352859997        4.64253303051938     
   4.37071251157615        1.26430754096478       0.836835529095731     
  0.935815180197283        1.34901235516808        4.50109524571303     
   6.53560976215278        7.11786635448010        6.73638495362474     
   2.50526696749884        7.10919767218625        2.83150607200143     
   2.74532850989078        7.02614505843050        6.59945725023395     
   6.50114998815573        7.29577834978723        2.80322968190830     
   6.57201042247969        3.19595249746190        6.63105142270053     
   2.66298356907106        3.21069515280868        2.61488115835222     
   2.63961521400771        3.16759173147038        6.44595565486416     
   6.66950834763152        3.17774177374293        2.67753405286785     
   6.30479287099535        6.99037225299864       0.762394306811930     
   2.25488510050775        7.44927891159229        4.70770010078523     
   2.75724825694793        6.87418490089582       0.685836151474716     
   6.58973127853277        7.39074499046594        4.95710629632187     
  0.799261766113994        6.65062813277203        6.85792584612914     
   4.38829406210289        7.08386583393144        2.69702070036600     
   4.66688726078876        7.46981198158487        6.73931570527547     
  0.784116175967885        7.23057882329177        2.56446232632991     
   2.64977303826217        3.60041883442324       0.551276429972191     
   6.67515176017310        2.95716185958736        4.73168463720281     
   6.83990300796194        3.45659140377806       0.708218507852995     
   2.86802282343214        3.02152639420200        4.46260836572963     
   4.68309814482266        3.02560260961448        6.49335128674468     
  0.850241226393469        3.20227482103904        2.79239889734147     
  0.690812416498067        2.96162783263935        6.44862521065495     
   4.66412196335071        3.18808891957547        2.79989346852684     
   2.68372762252949        1.13609821324484        6.76253715307357     
   6.52834844436233        1.19134090489015        2.39839956050642     
   2.68462607237734        5.09921768163231        6.15416102821290     
   6.71597789685234        5.22503429848827        2.71149168619913     
   6.43361584048116        5.20052260197809        6.53900517530199     
   2.90401642135935        5.20464038900289        3.07010685581275     
   2.52088889748766        1.24719723121654        2.31746150512597     
   6.80027876223489        1.03525875298841        6.37200695338768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.224566504716     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.171706542242472E-002  0.201699513740161      -0.667410487369847     
  0.541581470038954       0.364940191298427      -3.941649425250192E-002
   1.46747116372683       0.697999202920642      -0.871453713606898     
 -0.374631298836500      -0.632858687957308       0.750333037457628     
  -1.22110598770968       2.410365778017274E-002 -0.542960677595298     
 -0.296548639735706       2.549122292907689E-002  0.175093675712841     
  0.698908109884580      -0.548467649956585      -0.584222879943781     
  -1.25596628557663       6.263598497242930E-002  0.320951732854119     
  0.670261592837493       0.476358548844326        1.22092662313156     
   4.50844351441004      -0.155962260159744       -1.61682148494354     
 -0.714076888290889       0.237547383868726       0.485081143749938     
 -8.478896798238318E-002  -1.46856604586231       7.281043945076079E-002
 -0.690266702094472      -0.494241981472617      -0.173504114817660     
   2.05753851175006       0.821046679783133       -1.16607047201571     
  0.944963559023933       0.235841981734348       0.891025317211499     
  -1.18065790722266      -0.617049990043132        1.32557310963782     
  0.588755651184493       0.614081722082015        2.40889506492677     
   1.34513360565305      -0.968684796227549       0.296066152784914     
  4.486382085506462E-002 -0.221718225790113       0.929907344182025     
  0.235030671522890       -1.56488253657157       -5.74067608993708     
 -0.863511962784967       0.599378188611487      -0.531749336294217     
   3.02361117064358        1.06912485677572       0.883518500891942     
 -0.898723768145781      -0.398551063092968      -0.886486145696300     
  -5.03789361295382      -0.253118645269384      -0.548372169151490     
  0.277983650706166      -0.659267875953307        1.02025142079814     
 -0.669279409581187       0.684352380475474       -1.82901126519274     
  -1.19693348936884      -0.866995760488377        1.02581802878899     
 -0.398934540276001       -1.03968209961229        2.05280012070268     
  -1.37632480954044       0.111971887617514       0.641524818153354     
  -1.63672429925018       0.332679275467798      -0.498017844368897     
   2.74163780219599       0.542730307267869      -0.235558392402164     
  0.781588741535304      -4.073363175303018E-002  -1.24450697971509     
 -0.372561492424213       0.180469228543453      -8.461121268865836E-002
 -0.326089921796174        1.70444209928284      -0.181715216690022     
  0.979566791989290       0.356951821735972      -0.123457585988339     
 -0.742134586371277       7.882304782522108E-002   1.29088731673016     
 -0.386283889663726       -1.40782336309807      -0.348601816857431     
  -1.29625597225130      -0.538642980895821      -0.260459125186357     
 -6.307449966163352E-002 -0.394727954557078       0.190652162356956     
  0.229627313937960        2.84770256958677        2.18552630284380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   65.1744537715291        13.5879611695232        32.7172085626043     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.42201022811024       -5.41633899385468       -11.6916104582053     
**************************************************
     Configuration num.    666
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.777757167072334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21909002574430      -1.227536695764485E-003 -2.384603404678819E-002
  4.437507307515245E-013   7.86312509317881      -0.318233833031621     
 -1.302524502697194E-011  7.469379798039963E-012   7.85821111937569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.818382147192306        7.32319112024698       0.755313626211679     
   4.90400558506642        7.53146703808761        4.71928976080629     
   1.08663546713322        3.27044955448261       0.995567472776333     
   4.95592450334393        3.42732343037904        5.00307850919635     
   5.04821801326488        3.41209614717095       0.957963627167502     
   1.03188787660368        3.56703498049360        5.13063549594783     
   4.99356271883745        7.55646776047856       0.721406075990272     
   1.10127219607677        7.42222736951247        4.66395050665181     
   7.18435873177568        5.24451570515751        6.81912882238910     
   2.93866770965424        5.34245978422191        2.87166687342966     
   3.15376370954553        5.47241991410555        6.93768890898479     
   7.07369126317215        5.33355482306511        2.95050120807089     
   7.16626326005989        1.32683314820726        6.98437349844315     
   3.04205179482672        1.34943929244745        2.99886700179195     
   2.96475863190953        1.55495381423315        6.97239248026755     
   7.12419810677484        1.37275616896540        3.10073145979352     
   6.72901880190379        4.83799839210578        1.22271215852067     
   2.81894671670967        5.19968835602718        4.98857981521474     
   3.18500111126940        5.72689569746418       0.987859996025568     
   7.44850509418651        5.68016801961546        4.88104823980179     
  0.928835654534546        5.33540430985638        7.10758091230805     
   5.06834189811139        5.22847687638293        3.18448552446523     
   5.18885329615844        5.46243744035129        6.49969368087603     
   1.03271767926022        5.22617880269289        2.65967086379088     
   2.75949422296462        1.03481323404801        1.08615867038240     
   6.60441979782271        1.18069130402097        4.98306220523895     
   7.18840529188482        1.59769315747428        1.07653766383074     
   3.09672942883006        1.37767165593053        4.95517629695771     
   4.96903184084785        1.44498530828194        7.21122296337669     
   1.09972971248297        1.56779186207738        3.02960894521922     
  0.917585866549839        1.38913294185899        6.86542503239654     
   5.07863604422019        1.39186991233803        2.88675908557602     
   2.93465514256049        7.36696057240771        6.28920831912546     
   7.32050033828037        7.31246377417656        2.45464639854124     
   3.29392543255724        3.52380789141502        7.19476352487232     
   7.32045346158815        3.35337375997725        3.66428652263239     
   7.14270060974974        3.24948505504219        6.72512069084868     
   2.85976781101338        3.33827183127437        2.66932656427796     
   3.02381689796076        7.22788380595373        3.04449053298227     
   6.96656935704730        7.28387910008790        6.78679132124066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.774121641709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421737166836440      -5.288871649044505E-002  7.715517767608200E-002
 -0.153142171971805       -1.73399022385722       0.410411085313563     
 -0.741135433995172       0.174021430199213       0.452881236684963     
  0.506125512134289      -6.852582548657006E-002 -0.317597628761556     
 -0.534797035030500       -1.03372217236553       0.685730940109013     
 -0.209484438163695      -0.416176592027746      -0.681946683829058     
  0.409486487059868      -0.562120112497098       6.439473968962862E-002
 -0.336278484939037      -0.207776835857342       9.801835150167536E-002
  -1.26242745780405       0.616174366609690      -0.484593322720695     
   1.31385639856366      -0.495874346343381       0.339066498093613     
 -0.359692421699388      -0.308218143187487       -1.62877728922627     
  0.636488839912448       1.329004939205381E-002   2.24498167906178     
  -1.27196106988245        1.14402674565194      -0.994804728295858     
 -0.608515356305755       0.682827134579062       0.135593507463763     
  0.441968413226126       -2.15721036198682      -7.424176305385674E-002
  8.574006851081864E-002   1.44580465717785      -0.230237397733385     
   1.67994109777342       0.782369180501229       -2.60023107937084     
  7.924068864398906E-002 -0.571010457406992       -1.08559866708025     
  0.278718958882613       3.764615758231200E-002 -0.191004104127503     
  0.275599220123980      -0.360343711561317      -0.192243365418531     
  0.800297546209711      -0.309503697890229       0.496124676761287     
 -0.118688077429281       8.317489712497533E-002  0.253431190743269     
  -1.13417855846596      -0.124213010966593       0.574846229716549     
  -1.10676446025157       0.504093278749277       3.361841954880172E-002
  0.551994176588610       0.457966555769387      -0.987389550456360     
   1.73576726215784       0.315514400426861       0.749852022230637     
  0.383339262450567       4.902236423342873E-002  0.222051206098021     
  1.994546891723690E-002   1.57947787116805       0.718906992297835     
  0.271328051762931      -9.770162140649378E-003 -0.148307151389029     
  -1.57422139939673      -0.693008534001187       0.613010597986175     
  0.145847855940109       5.202706534795955E-002 -0.309543040485837     
  0.178725581302357       0.196937123517665      -0.207062821892532     
  0.189678615514338       0.281551870441249        1.35043933723335     
 -0.682706998717220      -0.763576210726083       0.562387583069635     
 -0.962644724095421      -0.401157024353792      -0.309401397074885     
  -1.15528808376134      -9.759696742234608E-002  -1.25753754970104     
 -4.083677509774568E-002   1.08929682030443       0.171287057270216     
   1.25908193438647      -0.103235143833748       0.345760967236579     
 -1.821497337390825E-002   1.17754781545291       1.789161281332083E-002
  0.613894132099543      -0.221164327725755        1.08060416876853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -98.7842385308522       -75.8150248235073       -66.4636223272956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4801585058134        28.5753143023425        2.36321841141690     
**************************************************
     Configuration num.    667
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.777757167072334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73382648203372       4.237978680051447E-002 -1.814093198800235E-002
 -9.506072195359121E-014   7.81436081243643      -1.197300484839857E-002
 -1.338224375395824E-011  7.777205242439910E-012   8.06684264434833     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.798789930553793        7.27320651804474        1.42030810011711     
   4.99914464355627        7.12717428800741        5.19362298713739     
  0.573785879244476        3.53999829721148        1.29477754099943     
   5.07710692876762        3.34777296272311        5.20726395071879     
   4.72451438751661        3.37342227703876        1.29594079246707     
  0.916193444263741        2.97650309519331        5.09686560984055     
   4.47907843702594        7.08810172101700        1.25330483403999     
  0.837952940834799        6.98062746294524        5.59196938236512     
   6.65302943305843        5.45117955761131        7.34244773333289     
   2.76364211588002        5.21741136301211        3.36878177613547     
   2.75481425058574        5.25707371459760        7.31267352363499     
   6.70224358388762        5.35621103478085        3.19375957723387     
   6.57027826458926        1.50292422798103        7.27812463874556     
   2.88007729031417        1.35697444621272        3.34731857306540     
   2.80821815871580        1.33650595028051        7.36993747499429     
   6.61814578297708        1.62976459685304        3.09486995256512     
   6.67173752055092        5.28292721070775        1.14176753218566     
   2.61411107179150        5.09458180669331        5.39469228671141     
   2.62783636152027        5.52206172991465        1.23395871304046     
   6.99505758222598        5.46450361805900        4.99986930196865     
  0.881917964160689        5.57632287096609        7.58718990709218     
   4.83735675413661        5.00443446122526        3.23511511621647     
   4.72863768897176        4.89699771545446        7.25338494539282     
  0.765817557682434        5.61594603523176        3.21616941062774     
   3.09337584793986        1.36431995252125        1.08885746742878     
   6.89090956953620        1.67375060030379        5.18970132127390     
   6.47257962311860        1.87414589596912        1.20835049766896     
   2.55854025425898        1.28090682082449        5.26356406055436     
   4.62932316693845        1.83477108145885        7.12816986321343     
  0.769330247190750        1.16482338320684        3.01637842153647     
  0.797358293643069        1.06880426412609        7.61287220726910     
   4.72033790462329        1.54838968414501        3.40746766090312     
   3.30737991531180        7.22504674560543        7.19809031869901     
   6.36563940328741        7.25112083978652        2.91215425330638     
   2.20361458478731        3.22656768597563        7.61021243993982     
   6.77494779198641        3.48945635460934        3.16392556721686     
   7.10582039335775        3.46484184602706        7.29856660822206     
   2.72500494414801        3.35916041118107        3.19353183325687     
   3.19620301982140        7.25546552818209        3.24854146841756     
   6.16745920654638        7.28760035458058        7.52217665048057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.880209032450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.679534471028309E-002 -0.179313942980691      -0.721326712249498     
  -1.05276485439100       0.658783547448321      -0.189528827094463     
   2.12627997212789      -0.712763872056269      -0.661774088726617     
 -0.792679174687405       0.446289771874333       0.369489396225864     
  -1.34908052091780       0.502427279119843      -0.587640907586885     
  0.978283152669988        1.81874735939082        1.08507386025254     
  0.962215608411614       0.235172845399007       3.383923629688181E-002
   1.35854541264595        1.70028595765839      -0.657360146056673     
  0.328819437612736       -2.08888676132555      -0.927925755800758     
  0.137465808881674        2.51637039385820      -0.565566625681533     
  0.561299870807517      -0.851342617160186       0.836694626206947     
  -1.26854380126983        1.62439748444351       -2.41741582188277     
  0.873208606110144      -5.439119561140159E-002   1.00356314103347     
  -2.11279387273321       0.144808995266492       -1.15703357549346     
  -1.40394979019885        1.02961644369708       -1.96796939432072     
 -3.846867669233703E-002  -3.99733824528883        1.32729664672287     
 -0.873397777301385       0.114387781527973        1.34418034532769     
  0.157794771686838       7.903819528496078E-003  -1.18631444832386     
  0.804266552152507      -0.593782112165759        1.05024484502873     
  -1.53824407671792      -0.384596588263955        4.08314697423654     
 -0.978125867287374       0.529584381428244      -0.846017519412564     
  -2.65806849150341      -1.196710364732262E-002  0.626068877689294     
 -9.915560082205127E-002  0.186255352958202      -0.169097371076258     
   3.77190535735346      -7.046303776751225E-002 -0.157648359080206     
  0.370931452759829      -0.574318148111783        3.40692297200336     
  -1.36243946839894       -1.74200494958721       0.601695294433020     
  0.143999148943526      -0.624375525824793       -1.06400467030316     
  0.132574858570701      -0.216475880035272       0.443598171857629     
   1.01301216050866      -4.720958318028264E-002 -0.666251255152350     
   1.13384797787648       0.960487731027473       0.648603658471698     
  6.886841812995080E-002 -0.718529205943731      -0.857983004341453     
   1.33291435442485       0.537186242960395       0.190210209417436     
 -0.693006508806244      -0.448928510141121      -0.755275909265758     
  0.125614801246959        1.20961890819926       0.641919954609294     
   1.17723009397537       0.925899711497632       -1.20021033633400     
  0.608648342075440      -0.555771301644044       0.770062694648277     
  -1.02589944652827      -0.361238237548050       -1.51969826821266     
 -0.515529831688877       -1.49279446364647      -6.837410564090393E-002
 -0.980924214226577      -0.913276110576733       0.938939815929566     
  0.595901393708908        1.50602985913973       -1.07583156195994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.1338750678060        2.73577628516864        9.75846635302815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67107377798512        1.69567826914376      -0.926282351716653     
**************************************************
     Configuration num.    668
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.777757167072334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86526392539445       0.234784724901753       0.339521708838541     
  1.618318033550268E-012   7.96344629808643      -0.144770666951556     
 -1.239790599104894E-011  7.534881445663321E-012   7.74788462620321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.06320121827438       0.170214894281965        2.04777639113966     
   5.80951865046343        8.11732497629918        6.13657837393020     
   1.72916393533601        4.04857813345708        2.29342368306259     
   5.97911150537105        4.14698673179944        6.31622916124458     
   5.94612733006992        4.49157389830122        2.56832576488098     
   1.82762416141583        4.13580691461555        6.00371281182011     
   5.80494638363266       0.196557397508636        2.53527409844002     
   1.87893049100511       9.716215149144991E-002   6.31178051223404     
   7.81990800345219        6.31090360318506       0.686368446888238     
   4.01998784637123        6.02223756909191        4.36674474366566     
   3.78857991729465        5.86966497631135       0.482302146817382     
  3.992516930402629E-002   6.05264009627355        4.30063402351424     
   7.79191192644001        2.21897405661842       0.647904394567465     
   4.04474654361859        2.10994913442867        4.26415596534298     
   4.03098763598615        2.21869005354225       0.551425112142154     
  8.283173934632250E-002   1.96925001340970        4.25057404223688     
   7.67854683739152        6.34631721577936        2.59663572322498     
   3.97461625669108        5.55188301186392        6.25657637145232     
   4.13224496567609        6.46537305969151        2.34700397809454     
  0.101036850271004        6.17802527927486        6.22780341541586     
   1.96835031553137        5.90523597121828       0.380174766203175     
   5.97366558838455        5.95343353427634        4.64879429190637     
   5.68137532991928        6.10120284834352       0.192034026071026     
   1.97524260506027        5.91123647700358        4.23366304767835     
   3.81178049177898        1.83262207586950        2.37559777193656     
   7.77682345665415        2.07056736234044        6.53840213497287     
  0.327049003519119        1.86492053492098        2.24892572262172     
   4.27802405362619        2.67127082606134        6.42292436004373     
   5.92724628122861        1.98640949645645       0.545426269769300     
   1.99617110054744        2.18491469025116        4.63545091800024     
   2.07380069356099        1.95314440126358       0.235995491467967     
   5.96152709596119        2.19682552858441        4.08693758228656     
   3.80106207661541        7.98584917006939       0.372024804473901     
   7.60208010623079        8.11318311208714        4.40336023739006     
   3.87313401733747        4.14827046435672        1.00024946174807     
   7.82467956411671        4.24707018174042        4.52453590091805     
  0.209833712803749        3.99961375555800       0.244663106592043     
   4.05255380115694        4.15999841464672        3.82293703806451     
   3.85591977997935        7.94395026640858        4.98477175238890     
   7.85501638330023       0.296033320011554       0.802073316975824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.485319699561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.627677631930912      -0.624588354079124        1.09411512228932     
  0.371379078495715       0.128198679475516        1.61692777833818     
  0.357672475296044      -0.218389838039676       0.211229943774028     
  0.845660993468405       0.506672622797583       0.216311072083426     
  0.738505525175191      -0.818488077451561      -0.529309446156670     
  0.713277562992680      -0.357988519877125       0.984710655092571     
  0.734544896090459       0.288046634187276      -0.486323105174365     
  5.245360491391308E-002  0.227561132129925       0.197327241747615     
 -7.494828178976676E-002  -1.36281312336176      -0.801711297522396     
  -1.52423712557318       0.351498827924004       0.242232954926424     
   3.08673170517926        3.74368119121063       -1.36738345081170     
 -0.220046136211151       -1.06475467413153       -1.21596731486447     
   1.89640742087437       0.786149209173372        1.34614178493005     
  -1.92883545414852        1.44599032993331        2.35020454927360     
  -1.46566281769435      -0.560065476196830       -1.15270100760010     
  -1.00776303546714      -0.571047803376825      -0.841597583140212     
  0.129169831067684      -0.713717762600484       0.862101094640355     
  -1.29566003512709      -0.150999784479887       0.367760146889381     
 -0.460043743558815      -0.347633434605324        1.44471966000313     
  0.140991441435291      -0.501703266327979       -1.81494589705326     
  -2.61232425328989       0.554700749356501       0.179661222584260     
 -0.694191692834252       0.895673314198308      -0.387890910643507     
   2.32085336960503      -3.853576269030613E-002  0.783933349190809     
  0.813595145807460       0.508248065108979      -0.315272853615802     
  8.867755124850842E-002 -0.309287073323506        1.47576171272941     
 -0.131763661519546       0.389491107312223       -1.65336901142781     
 -0.381395889919253        1.18087260225983       0.736055257914658     
  -1.00108567516257       -1.28655053613012       -1.47148072619245     
 -0.650967406531729       0.456860081822502       0.943980235383643     
   1.00826693510956      -0.711223226063303      -0.761218399812335     
 -0.504074906753730       0.544351984424833      -8.612233271983434E-002
  0.561746708665757      -0.180532050236270       0.318431222180553     
  0.496000394693653       0.237161039313464       -1.44883279121214     
  0.306259796991756        2.18891953798518       2.713345029069503E-002
  0.557252082507084       -2.67812875931835       0.568197099639280     
  0.436636029487098      -0.731795042830848      -7.229387875594379E-002
 -0.919266805482897       8.410909795529825E-002  0.254747103882776     
 -0.828483485286428       -1.45321169103683       0.344764841531704     
  0.489430554965989       0.905134261887305       -2.39725166110035     
  0.186286963868317      -0.745630582347132       0.237271876714595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6545093031227        2.86446794820201        9.39469050635082     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8610066688928        6.59596945681371       -32.7126955595790     
**************************************************
     Configuration num.    669
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.777757167072334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87723761007258       0.226885514894649       0.318168825613625     
  1.610776577010689E-012   7.96694817601779      -0.141977295707192     
 -1.239645116023861E-011  7.523824559065366E-012   7.74644737545941     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.07950134346247       0.163659362869272        2.05242811706337     
   5.79693542968486        8.12136787786508        6.09644939753694     
   1.73953819057892        4.05665926861553        2.29043052671700     
   5.99153542310294        4.15203761879141        6.31217499813791     
   5.97058907208934        4.45637782121013        2.55168091772425     
   1.84230710322114        4.15072851291512        6.02621158824809     
   5.84427163023560       0.202224807650013        2.53357635882509     
   1.86475747189626       0.100457018776719        6.30126747069231     
   7.84001670014159        6.32749340131188       0.685548761677148     
   4.04614405679883        6.01008350279601        4.33900443904154     
   3.80337590250162        5.89206158146282       0.472801865648251     
  5.793440261015675E-002   6.05814230556732        4.32386578314145     
   7.80247071154295        2.23925337743994       0.612982443942570     
   4.03989870549450        2.12562435097870        4.27226989281873     
   4.01451896603313        2.23976120232158       0.538666606195896     
  7.562121518290169E-002   1.97586891760512        4.27518238561519     
   7.71147068625556        6.31519693578352        2.61404276931681     
   3.96994486857389        5.54140746749160        6.25092687253236     
   4.12051901295113        6.47552363685451        2.31313628505363     
  0.143654216343560        6.21783912763828        6.17466899362992     
   1.96213510393710        5.89827920405130       0.388017791013190     
   5.94807565668931        5.98917954223533        4.64851802804723     
   5.71548002172271        6.05658134596923       0.172879998784101     
   2.00811549088152        5.88655881195021        4.29659146835219     
   3.86737670343187        1.83167410438468        2.36534866878941     
   7.70395096940198        2.06733970141133        6.56043961020521     
  0.346844741372174        1.94180188861209        2.31348222257384     
   4.33251348302697        2.62833607385250        6.44357704822423     
   5.94227137447033        2.01455610017838       0.510125697275918     
   2.04464593422318        2.13274384086664        4.65638518995744     
   2.10963060514154        1.99081508299527       0.206981260186249     
   5.93375264683084        2.26099802856492        4.12301067341979     
   3.81827121696691        7.99399229193419       0.372191803995593     
   7.60527863712150        8.13929267842243        4.38770720984410     
   3.85163199060173        4.14778823762003       0.976983294386560     
   7.84301772449881        4.17843250816615        4.47335551196924     
  0.227833995678350        3.96561247149127       0.273388837293102     
   4.05114287198089        4.09780565290461        3.80271591670304     
   3.91047193866493        7.93595284853295        5.00295443315728     
  2.553365916592900E-002  3.650811357299644E-002  0.433983162159294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.521413262431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.647576536798853      -0.315987072061527        1.02490888006538     
  0.970015416753310       0.260517341604719        2.13381917018924     
  0.354706721209565      -0.139251142963599       0.312297634552148     
  0.772934160725559       0.497094646754593       7.360352000803759E-002
  0.624938951482595      -0.750254915661740      -0.428425869686510     
  0.689635716482576      -0.519254688632218       0.879147815452892     
  0.559278190753566       0.324105338636489      -0.453961444820080     
  0.410689656736462       0.206927531720901       6.316710177419040E-002
 -0.237710665042545       -1.95146770949757       -1.48330928911049     
  -1.92800280211880       0.146536311730610       0.590948999166124     
   2.68642025239864        3.30506582432563       -1.52699916085563     
 -0.647747619451059       -1.12089977217974       -2.53711269401088     
   2.11580465438687       0.113124430979815        2.70508136730114     
  -1.81353297116962       0.938265109096494        2.00718075520513     
 -0.734595708504630      -0.846109068285202      -0.705110699200256     
 -0.663812643943708      -0.798417219250056      -0.476581056193268     
  0.123088760994843      -0.612396676495890       0.196534491804696     
  -1.17148589616160      -0.202877234368389       0.194172912004843     
 -0.260322901918741      -0.312140047075673        1.86365478932566     
 -0.104818128355760      -0.699806517713839       0.597791114670572     
  -2.08737210249920       0.616000613741049       0.240568484222636     
  0.498585409591497       0.573266717630151      -0.487912923363058     
   2.08879257121428       0.169601079634547       0.931334971895000     
  0.379986575721879       0.611086173647262      -0.640425088608993     
 -0.159545621553357      -0.360323758565988        1.71473088744127     
  0.408811036129154       0.439342168400192       -3.08649060614570     
 -0.288172975805471       0.525627634284634      -0.125197302200995     
  -1.16365423912714       -1.06767955247659       -2.03366942205276     
 -0.969133333315425       0.341348858997851        1.36446802890347     
  0.123382100870286      -0.544384358573567      -0.548712416689773     
 -0.934267389325677       0.314006051863068      -6.244435394703591E-003
   1.31756113694091      -0.459038326279564       0.220619977547242     
  0.444683230270873       0.195172611875375       -1.46344062494357     
  0.365510132835376        1.48132601695125       3.998184210754133E-002
  0.601856210323607       -2.24413325051848       0.502306613602994     
  0.319274101093045       0.618774016500022       0.332713168815396     
 -0.983795079550888       0.592103952060587       3.023485698694869E-002
 -0.795966410015241      -0.424687178880718       0.259915539329008     
 -0.441999917047463       0.656914990894814       -2.81846626844917     
  0.174015484278868       0.448551151150331       0.545996159711497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7697835766922       -1.33107577154899        13.4708448607177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3705136447443        5.85086100766098       -26.6159814270559     
**************************************************
     Configuration num.    670
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.777757167072334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87099438309669      -1.227937568236160E-002  0.246661698159041     
  1.532365627006742E-012   7.88815874641594       0.415521565954566     
 -1.337005505857875E-011  7.803888035863372E-012   8.07526696710754     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.25804773576443       0.658042299329619        3.84463734682834     
   5.89310171000838       0.594169523959455        7.61552735926874     
   2.19879892739877        4.79118333234493        4.60297157325136     
   6.20141813439738        4.32029066656347        8.09103824905446     
   6.25671234276529        4.78906768789781        3.95378620295892     
   2.21049751908148        4.66142364663214        8.11749833387152     
   6.05187822343275       0.582085089430268        3.71008019941304     
   2.22884064804337       0.702575452996150        7.90166921572516     
  4.959869653655331E-002   6.70987340893089        1.86981082093773     
   4.04885952156968        6.68879822517325        6.14934105440153     
   4.10540635274179        6.58584746616015        2.03387229417938     
  7.462277254107881E-002   6.68581130889330        6.12715497174362     
  0.218576442165675        2.41207321210894        1.61620835232286     
   4.11445761363380        2.66538394463315        5.76544928394312     
   4.26683242474865        2.60599353905702        1.92611297697352     
  0.135717824633452        2.61618277969481        5.69379408381082     
  0.492630738665699        6.39923166271750        4.20594133752746     
   4.23578213453088        6.71798546461615        8.15173492087346     
   3.92701989461963        6.46397346445708        4.04685695984182     
   7.76209514313012        6.76030690061709        8.21115738367238     
   2.05783065079206        6.28395061735715        2.00843083915189     
   5.85216344471107        6.27456081980189        5.82165774590670     
   6.04079990924937        6.65831013827891        2.29562089228031     
   2.13524198689980        7.08202831355564        6.31263178614320     
   4.16240132781242        2.53284110375759        3.76019587846953     
   7.84391205830933        2.16862104017274        7.87214998548695     
  0.587777657509883        3.07464533849959        3.62720139930940     
   4.27693795244433        2.63650900857764        7.89360666891954     
   6.19292941714863        2.18231453364602        1.92232371922396     
   2.16375349249945        2.31248559295453        5.87744639366221     
   2.19519051687908        2.59649988240078        1.53485184694574     
   6.04182366783710        2.94065333024246        5.80043611631177     
   3.79086956617887       0.604385960098915        1.83305102603709     
   7.36001273065015       0.795876374759384        5.56516548678589     
   4.29801639378467        4.54737688308551        1.89503848795057     
  0.391151446331884        4.52662925528429        6.23867296679139     
   7.73754269683516        4.62403584140973        1.84416031520077     
   3.85442624554499        4.56232468453432        5.93374079459107     
   4.42254119550521       0.766427730526308        5.42607976030216     
  0.533925800909121       0.613908961339217        1.76729883552007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.976297213405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.459953073893615       0.124812248202393      -0.535346514910375     
  0.299231977159686       0.758055022360480       0.241091614400636     
  -2.03781803430999      -0.239802158810883       -3.51962183109406     
 -0.294723408324826       0.451100681853697      -0.535009588628087     
 -4.928570188333994E-002 -0.909590501399638       9.901019863807488E-002
 -1.254309162304952E-002 -0.268817520198097       0.621212109427402     
 -0.469028365855637      -0.561157937469502      -0.255950023714823     
  1.538731736337495E-002  0.305996535546626      -9.317575805550196E-002
   2.76669781405365       -2.46112325240259      -0.762493577879811     
  0.513526100654279      -0.675373331170493      -0.917963561102920     
 -0.989600366356382       -1.19892050467706        1.22479309928187     
 -3.053363280391658E-002 -3.214784453829186E-002  -3.06432483639815     
   1.42217745491857        3.82595043936264       0.776310543042339     
  0.532200023433701      -0.554837274949770       0.652740271309414     
  -1.58386313131031      -0.323727741652957       -2.29230158704979     
  0.107816541569961       0.233817748675219      -0.622864826991150     
  -1.34479620739173        1.00669844683773      -0.642153141421732     
 -0.289687285240535      -7.441218039910415E-003 -0.702520923012931     
  3.833379650093561E-002  0.426700915190824       0.404159173381548     
 -0.329635647800802       0.246426146207388        2.09759206804348     
  0.415099702246883       0.383779620687927      -0.808910361283387     
   2.75597165485173       0.299267124491070       0.894116115320408     
 -0.751565883230962       0.878135240867022       0.243417403893642     
  -1.33654131281081      -0.562257738646768       0.249113383913487     
 -0.403615694831285       0.459386996226298        1.77999711607168     
  0.202500423600010      -3.754205439144110E-002  0.721910962791214     
  -1.05880877818713       -1.46194069220719       0.772900411646032     
  7.337022720247085E-003 -0.469495009676168      -0.596738287385824     
  -1.33709860927197       0.629965289477375      -0.103977261864429     
 -0.569462585588258       0.236285354028411      -0.124561383630650     
  0.380848012430659       0.790068745632113      -0.164885924592461     
  0.825278692669652       0.543547541692103      -0.111650675561652     
  0.454812679838737       0.124415924733931      -0.261695269816860     
   1.78907865802643       -1.68217064628567       0.827033423000393     
  0.371936876161488       0.382499172094248      -0.162773159018805     
  0.136802623118536        1.09491888115389       0.676881693426590     
  5.314143659227143E-002 -0.501107764778128      -0.350409708883095     
   1.09918130116546        1.36144343814459        2.31252109067217     
 -0.532015492117140       -1.72490356491154        1.11485085431567     
 -0.308787054677700      -0.902864619071665       0.900813202812080     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.0064128147430       -30.3630417460241       -62.0817421326738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.254338491183731       -27.7641182468452       -13.0634910101983     
**************************************************
     Configuration num.    671
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.813070544026220E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86164185540434      -2.408366635463258E-002  0.246579491038884     
  1.504864763635234E-012   7.88850271925355       0.407806909464317     
 -1.338095428957853E-011  7.794717597760640E-012   8.08318167121571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.24190180687947       0.645082080113743        3.85041947367687     
   5.86671144561647       0.614594175826948        7.63752642977216     
   2.19797657844039        4.78322489494177        4.62843949495083     
   6.18434288700589        4.32272672870792        8.07671373560351     
   6.22926982297010        4.78413285821633        3.99125531306360     
   2.22708235624336        4.67051584098434        8.13044224381161     
   6.03053133921611       0.577591989957070        3.69777785860907     
   2.22862774903296       0.702078139174844        7.89945334507658     
  5.681079127728011E-002   6.71720116825275        1.89000836247933     
   4.03981043015779        6.69238416702506        6.16171948594988     
   4.10804056871909        6.58339906819351        2.03909926348520     
  7.829243339206031E-002   6.69064562604778        6.13106820653961     
  0.215862493647939        2.43927124243920        1.61629149564137     
   4.10611120720372        2.66230453209630        5.76807307684870     
   4.24790441754032        2.62216120568893        1.94131011580292     
  0.126085101761957        2.62553269172133        5.69630679349371     
  0.503010825109849        6.38348866206584        4.23333147323054     
   4.25704068813078        6.71306307740136        8.13808375553378     
   3.96082621305599        6.40092172999760        3.99923941860797     
   7.71409672957772        6.71978291476576        8.27463744833019     
   2.06133008655513        6.28173374999759        2.01310981619624     
   5.83633941444388        6.26640336438005        5.83790827041391     
   5.98446386739506        6.62757827439564        2.26103161179630     
   2.15970734253201        7.06811296769090        6.32923900925744     
   4.21017145200803        2.50115121295257        3.74961571593337     
   7.83492704245776        2.13449704131500        7.87445326813344     
  0.566639526347887        3.08357430439961        3.63839691433718     
   4.28096885566680        2.64009687893280        7.92448346906575     
   6.18691260018561        2.17192637455058        1.88526064876262     
   2.16698247485728        2.29284530518429        5.85821924949336     
   2.22258336685155        2.53264253023326        1.47471974749338     
   6.00951576725878        2.94347911817480        5.78341779736012     
   3.76137688959150       0.546139678675722        1.85182113956377     
   7.40185062278221       0.733598805270661        5.59446642580268     
   4.28005370045864        4.56350345765069        1.93054832165086     
  0.375905633167007        4.50657755623159        6.25448270158755     
   7.74933328397445        4.59174776142514        1.86514379789497     
   3.83344852968094        4.52919609965455        5.92439451431621     
   4.40696953609877       0.713232536908419        5.45381703535126     
  0.519637053879939       0.579816009620079        1.76047230917663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.745756478689     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.513036069431237       0.149136106277837      -0.471216762844296     
  0.558822278288334       0.682444840168106       0.200783886566401     
  -2.47208002819993      -0.221965265356598       -3.84367562515946     
 -0.131007465626946       0.479927811375139      -0.304227051398895     
  3.165075032558447E-002 -0.867487866952071      -8.561447943868200E-002
 -0.146366051882323      -0.366056210610378       0.626367000233667     
 -0.214302346524462      -0.405657402095393       0.117346792043328     
 -0.129699666560418       0.318938772073333      -0.110923138425888     
   1.80781062148434       -3.43406215046419      -0.669868893389575     
  0.986832822877509      -0.972637731412768      -0.987182659783564     
  -1.58651833214883       -1.79362038072458       0.752603621991796     
 -3.375498820962553E-002 -1.971017220475395E-002  -1.71784073324624     
   1.64222999456247        2.97162233372961       0.838690234260534     
  0.543113772289315       -1.32852234850583       0.538146771126318     
  -1.47280296549881      -0.320379812666896       -3.12017013955317     
  0.179524628165082      -0.403107544833621      -0.604322854697564     
  -1.33528421614717        1.09541919752216      -0.748829067956599     
 -0.489842220927434      -7.258782405801335E-002 -0.362650080666794     
 -3.999730184090335E-002  0.484784919360318       0.912003736750832     
 -0.172172946696089       0.257225050337549       0.638171181087791     
  0.213373587464982       0.379779260992550      -0.840512464076965     
   2.86728426500519       0.230163982577470       0.826151653824901     
  0.794900432575349        1.08271127690639       0.319455587865239     
  -1.96160138307582      -0.631795788445289       0.211167871011448     
 -0.548094544655490       0.243766857168075        2.57150025910910     
  0.255413557070539       8.621738783900498E-002  0.628277528476920     
 -0.901190506856011       -1.44868031492015       0.668246956856087     
  1.277078547305855E-002 -0.393547527309594      -0.916484172656709     
  -1.47053071125334       0.431851417003182       5.194656989274299E-002
 -0.793509207061230       0.251534539677065      -6.426145653089849E-002
  9.558240965395841E-002   1.09706187053734       0.350847471016185     
   1.35666213417240       0.285644190210999       4.299939064730256E-002
  0.621636120939399       0.960892059394713      -0.211321607468658     
   1.22465583002970       -1.04706119309087       0.426874101533810     
  0.296937720033118      -3.881028554444690E-002 -0.313989070508909     
  0.216674191757593        1.24870644474723       0.676235931949117     
 -5.407662625621810E-003 -0.683122512717190      -0.460050887048604     
   1.48339022145660        1.71152319132732        2.61737175636343     
 -0.479846720934422      -0.855430370040143       0.884986524046090     
 -0.288654197485029       0.852026946539577       0.935294664971028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5392543900738       -26.9557882836129       -57.0734134325269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55097455063585       -26.7910941081273       -10.6608820262944     
**************************************************
     Configuration num.    672
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.813070544026220E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85290657481118      -3.830281570915339E-002  0.245155854890238     
  1.519694443230235E-012   7.89151929618015       0.398533288139428     
 -1.339435729621668E-011  7.792455501678440E-012   8.09047814618471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22380396685490       0.633019844720224        3.85602322989368     
   5.84111114358205       0.635312371940091        7.65780424647391     
   2.19064534952906        4.77608299839045        4.64285549628222     
   6.16741320518251        4.32578539517312        8.05798776990407     
   6.20234891851005        4.77658776557798        4.02373068471957     
   2.24163231463772        4.68116218094030        8.14365407765524     
   6.00839601666542       0.570377509000852        3.68540729623911     
   2.22835803012054       0.701306829880876        7.89600712112667     
  6.739850283364544E-002   6.71791703023304        1.90762486605709     
   4.03023818023890        6.69526546703609        6.17061249742560     
   4.10742858721698        6.57779315493445        2.04344911072110     
  8.167553618590959E-002   6.69598257136139        6.13266371152896     
  0.215088573980493        2.47395927230087        1.62032417985574     
   4.09842679241045        2.65738821188362        5.77064777331469     
   4.22575163423505        2.63633995885285        1.94992325242405     
  0.115211848911502        2.63492825178591        5.69675706749377     
  0.491559500222420        6.38771732743779        4.24212853247182     
   4.26897105637307        6.70772566169922        8.11363922586419     
   3.98725683086518        6.34524348531322        3.96563079770217     
   7.67171974018980        6.68723112174188        8.34291493614758     
   2.06345679325137        6.28472767805365        2.00171334179957     
   5.86068386891500        6.26438920268888        5.86503736808380     
   5.94178426243965        6.61387377263960        2.22924151436277     
   2.16063262532540        7.04720604636957        6.34296682519828     
   4.24850957120491        2.47613755242205        3.76896824029256     
   7.82657077898116        2.09830348994718        7.88405590123775     
  0.536318097771455        3.07195567471627        3.65414142402858     
   4.28993440447971        2.63406181742211        7.94246152432745     
   6.16880061818913        2.16698870972972        1.84477877123667     
   2.15890753195686        2.27972133243249        5.84168987331784     
   2.24614248160087        2.48849418306281        1.41682868016563     
   6.00120727744336        2.95474678089909        5.76196184351591     
   3.74517091418312       0.502004856010273        1.87025572379233     
   7.45871640320248       0.657203664475373        5.62975646446975     
   4.27385594922147        4.58349158646303        1.95622052696603     
  0.358711008182876        4.50573559372890        6.27888155293906     
   7.76290012924567        4.54860496599783        1.87489511560701     
   3.83048481942732        4.51716884127481        5.95521931475392     
   4.38284535555600       0.649486522810279        5.48893928664360     
  0.503524468724846       0.557710188244313        1.76782999667666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -288.861941248349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.558615141555724       0.156846547064027      -0.423382744320254     
  0.764649805202344       0.505448908808504       0.233931333254843     
  -2.38193891569658      -0.207842564134399       -3.70146445825724     
 -7.847212289719394E-002  0.532627110177949      -0.140964167010216     
  5.976124377585026E-002 -0.729346422344458      -0.259550380251463     
 -0.228998706475081      -0.416073467801803       0.580928818873604     
  2.065947120302065E-002 -0.301706074678719       0.368618916335878     
 -0.251169669807741       0.234945691873522      -0.127785765261034     
   1.17005933705762       -4.00131955765535      -0.389986223326701     
   1.56394762758900       -1.74251726845126       -1.06938334175328     
  -2.10205253322380       -2.19437754384153       0.169638134129874     
 -8.824811713680283E-002 -0.360977606608934      -0.572201122794856     
   1.46992801832264        2.27482721319564       0.838263504650021     
  0.535701380692975       -1.58141170193092       0.480410376902749     
  -1.33964501234797      -0.175402575274399       -3.00691914559076     
  0.348623744976597      -0.911119527304443      -0.359661609913114     
  -1.08062403773071       0.950329716016720      -0.816045705616205     
 -0.618530922707746      -0.113900762941037       0.127297164962288     
 -9.793443019222522E-002  0.550563169581939        1.35864692828864     
 -1.702333765927467E-002  0.321842676153291      -0.731628895321395     
  2.027997227511039E-002  0.324234016063833      -0.761199354461521     
   2.33201953250596       0.241538636618728       0.755785967633597     
   2.04600962440991        1.18216452828445       0.456293390103088     
  -2.18671237168093      -0.710194238235693       0.150490842875760     
 -0.602259360970306       0.176321219936739        2.19945529065153     
  0.332324105233602       0.267228070392724       0.443160233700532     
 -0.702847892967005       -1.28468379108235       0.552697744392781     
  2.149315548305791E-003 -0.339949694431793      -0.969765667061404     
  -1.24815951512922       0.236630065099179       0.208451656322249     
 -0.758684142309522       0.271869844251788      -1.899775165391572E-002
 -0.270338779798553        1.36787061601993       0.832965282593448     
   1.40295810307317      -3.834005805988267E-002  0.216163530569436     
  0.640005932085697        1.62181290567115      -0.125868797337610     
  0.598238754886222      -3.179441647720337E-002  3.514814954152465E-002
  0.149835937675879      -0.607230430250032      -0.448852595809961     
  0.309961078829430        1.16656452128274       0.482204399435230     
 -1.367807411041217E-002 -0.745177221450499      -0.490920446741276     
   1.33970511088261        1.77072660336418        2.45125725055295     
 -0.289022841059844       0.354869976719173       0.594180100296486     
 -0.193127116967966        1.98264374043887       0.881347193386833     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6131716817761       -25.5950787753713       -57.3499179984759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.24800346213211       -25.3163248989113       -9.71009670722682     
**************************************************
     Configuration num.    673
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.813070544026220E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88646040859622       2.762383485736004E-002 -9.949822042460912E-002
  1.901585012881563E-012   8.03019514789323      -7.775490087894225E-002
 -1.261986429911689E-011  7.640477142640567E-012   7.81750129928005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.13393732054935       0.864273988937484        3.89670235425063     
   6.15085640104444       0.947317399551808        7.60723835426486     
   2.17887127399286        4.73999474017598        3.34472351720405     
   5.88688282210067        5.17436050390331      -4.136328500926258E-002
   5.91689577950070        5.08263460476384        3.50000777560969     
   1.93331000988299        4.71435528661376        7.47822350714647     
   6.12847137730129        1.27509202780248        4.06500430929077     
   1.94108906398956       0.745498932785194        7.53463241640069     
  2.446955660535349E-002   6.95486060038415        1.81270003851465     
   3.91309109509372        6.94593495564202        5.55289678011357     
   3.77988413501592        7.03584803087764        1.60822214409322     
   7.85590314742679        6.91579448833283        5.44254416911104     
  9.147852096902333E-003   2.89009654275098        1.75636660728047     
   3.97142538100759        3.01212934192939        5.75895828231532     
   4.14227278740568        2.74276390495500        1.71797773982452     
  6.001587264751982E-002   3.08174108684913        5.59520288868776     
  0.554171686080083        7.08858043798425        3.75193629750561     
   4.12865844257750        7.48724522547937        7.41010284326961     
   3.48448254971200        6.89676512735150        3.43416397079129     
   7.60477991838921        7.00282668700914        7.55516218421939     
   1.86954252381431        7.07530562052001        1.44451448396364     
   5.67343222709687        7.35094590403202        4.95577696932171     
   5.96790693736368        6.74073298263571        1.88272580946018     
   2.04335256692590        6.91383036330831        5.85043995483724     
   4.26454962490472        3.30764183844513        3.84782369346475     
  0.248866344064373        2.99841477656544        7.53753415627711     
   7.66895626384115        3.17274640743671        3.58020638673427     
   3.69408898484155        2.76700938322988        7.71039830189908     
   5.87429421982684        3.06780703551595        1.38698879979911     
   2.03272889559479        3.20269371124090        5.53615020307911     
   1.95115387936967        2.75001269949449        2.01958529090857     
   5.91158635679733        2.77604298948458        5.85831770260199     
   4.22049671942555       0.923040483758022        2.10610129838972     
  0.337681338607929       0.856172532663018        5.71605118246504     
   3.75245122734975        5.20587247378013        1.00106059163879     
   7.48026251689680        4.99548542696293        5.52690181912527     
  0.197114185708560        4.76631350156574        1.51846913399271     
   4.17449877984429        5.12500548051111        5.96684826943902     
   4.00537086202288        1.07554284638447        5.32157099806798     
   7.75718367286065       0.957102638970616        1.87107069048227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.440699918905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.626186536290839       0.800400579726212      -0.794434263748745     
 -0.361269720651325       0.152527576097612      -0.155086163366329     
 -0.489425127852142       0.435540428199543       0.561156743269291     
  0.762338034987555      -0.491073229779627       -1.18250564854441     
  8.890380504841745E-002 -0.268277725161707        1.09023445470012     
 -0.369283760027885        1.01282838643356      -5.198993266220534E-002
 -0.467330752918873      -0.230494350967514       -2.12666836359500     
 -4.272613791987162E-002  0.750021082897522       0.301207365790153     
 -0.297659825553794       0.611985062986504       0.106412847139763     
  0.726451250161238        1.37166643678079      -0.792446411456216     
   1.79322381930938       0.835798243125905       -1.54925321356089     
  0.801760654866900       0.425599090120177       0.969260288970142     
 -6.163518422578398E-002 -0.466644928398718      -0.409186109945765     
  0.633571795840223       0.557895168372053      -0.278149441375739     
  -3.99230434877662       0.623262377872693       0.666099092354340     
 -0.613890139372585      -0.213549709695785        1.58223051078736     
  -1.11986412915565       -1.54654201663908       -1.15834828335965     
  0.297699917386270      -8.066575936288052E-002  0.689253264286900     
  0.137214694476575       -1.63220457780921        2.59974330091165     
 -0.186384882519270      -1.294109845979554E-004  -1.04613211571425     
   1.04070515701862       0.171915431685321      -0.485436609011030     
   2.20210419485457       -2.44310073813944        1.20930724758151     
 -0.799898609644710       0.354851064684717      -0.235258751577568     
  -1.57343208274210      -0.529052092621314       0.364202238017197     
 -0.115765758801399       0.129048286001003       -1.80925500843365     
 -0.195479780602969       -1.28661901452429       0.827805064759997     
  0.239205426740471      -3.538289526770461E-003 -0.550309845418269     
  9.313739171565586E-003 -0.430507675385042      -0.793539001793682     
   3.01778690416048       0.654272031287971      -5.787124375084643E-002
 -0.483621150471330      -1.977897227882570E-002 -0.802449442771800     
  0.857145920830044      -0.389744492847638       5.879851001990625E-002
   1.06641436418740       0.186079467978756       0.784273944443617     
 -2.898905934989131E-002 -0.570774024659992      -3.256197741755229E-003
 -0.731414480711696        1.29982303317777      -8.948380870497050E-002
  0.294681098337601      -0.600574842101269        2.13500829559702     
  0.103333190943743       0.479315584069217      -0.206997105344292     
 -3.739629656733800E-004   2.64624090404868       0.595274661671683     
 -0.115684323534777       -1.53169029484436      -0.353684540060639     
 -0.965673858026721       8.386214129926284E-002  0.640463128202890     
 -0.439230942383661      -0.843922040887102      -0.254907251233793     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.76807910802257       -21.2844462667479       -5.24281645166087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1145505966374        3.67332527149615        4.47653540752373     
**************************************************
     Configuration num.    674
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.813070544026220E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89702890378944       4.197815371984986E-002 -9.837601542619888E-002
  1.897327549194503E-012   8.03026483194277      -7.569941912864792E-002
 -1.262548046151101E-011  7.648127208582300E-012   7.82230760488660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.14541397070680       0.895424939557745        3.93139768355051     
   6.13933740011159       0.978221881049168        7.60617075702362     
   2.16967551068193        4.75941694692110        3.37013317791093     
   5.89084889598899        5.19133008212432      -3.211173173288937E-002
   5.93865479237853        5.09706039540451        3.50623686033460     
   1.91852881540435        4.73515116817518        7.49033226121154     
   6.12292483512012        1.29180786829129        4.07068011102316     
   1.93432740424844       0.762430948751456        7.53152893669653     
  3.009746070999797E-002   6.94773878613138        1.81955086301583     
   3.89751875402765        6.94294471677929        5.57765520180464     
   3.79188112430173        7.04094703156857        1.62477554765434     
   7.86216276534242        6.93542011616227        5.46248596724104     
  2.565914475986896E-003   2.89703335171974        1.73930106632994     
   3.98675208379299        3.03496679100805        5.74603538516955     
   4.14480318415492        2.75848439723037        1.73680654479025     
  5.960052120975180E-002   3.09765708562765        5.60252403443606     
  0.471919408007188        7.08587683491901        3.80352654855187     
   4.18660233859627        7.48503236120095        7.40389859143504     
   3.50682641860139        6.88405109434999        3.45433771070231     
   7.62706110835808        6.98629341338646        7.59411342289004     
   1.88350158219582        7.02592656969177        1.50230019665264     
   5.67830577974936        7.33144184462272        5.00446178289513     
   5.92808400780964        6.70708297281959        1.86738668260581     
   1.96304343758513        6.89216836046038        5.87008929577937     
   4.26793331080984        3.35128999021366        3.84821665252954     
  0.291522582326574        2.99672609275013        7.51590074559761     
   7.67260822947102        3.18953896818090        3.56050904825337     
   3.70822361811527        2.84138530604246        7.69208902568770     
   5.92662882480128        3.01572664492509        1.36500706370909     
   2.03041842049521        3.23462636862571        5.54407968259093     
   1.92386176319521        2.74884705384591        2.03214118738187     
   5.94470939251908        2.77266552898302        5.86308683239697     
   4.24753359070027       0.965675204374056        2.13033414048211     
  0.363276056577005       0.870368740199346        5.67401423752591     
   3.68728930408228        5.23997057149100       0.993705581069401     
   7.43348723630184        5.02067182342861        5.52895099256895     
  0.246946648996475        4.78454547130641        1.49859486469079     
   4.20175702871794        5.12829585041303        5.92726639388686     
   3.99276746379725        1.13364433036111        5.28088328991164     
   7.72479184041257       0.961999809298187        1.83749916290180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.557774666020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00510676659273       0.471604258241568       -1.19166312565131     
 -0.212616407439246      -6.281215446460556E-003 -0.105557580696512     
 -0.493212645964394       0.330936570703044       0.411364075651876     
  0.489238495361500      -0.630070430899595       -1.20998072719637     
  4.490116144783176E-003 -0.286201701584440        1.20445204890562     
 -0.395381546042063       0.962901378817840      -0.311061430371831     
 -0.308599604444398      -0.578239804619615       -2.06501315286749     
 -1.398718241939492E-002  0.660205738648025       0.465056934280638     
 -0.658141813770395       0.540128089789964       0.131556727256841     
  0.578827459602313        1.34377780754166       -1.27558594830240     
   1.73185345135936        1.07623359700196       -1.41839782846479     
  0.158340360342822       0.247327530748224        1.75540310183520     
  0.141712338424751      -0.424076910700058      -0.245025726980250     
  0.563911669080983       0.969613969319575      -3.002165456466169E-002
  -3.11802494931384        1.24490399493354      -0.160893048563639     
 -0.870729194611610      -0.227674882247003       0.960267175099909     
 -0.692989520222811       -1.28273775516891       -2.28616375024157     
 -0.177180381924904       7.319349891602552E-003  0.950293083813427     
  5.338565603013662E-002  -1.39404031079898        2.56727264290036     
 -0.146644448670288       0.235754692964467       -1.22906382131010     
  0.664124869307409       0.664940576821077      -0.504389408723168     
   2.09213416901718       -1.75207337999407        1.02593940250474     
 -0.313264338742414       0.627299816384038      -0.266024899764120     
 -0.311270292472935      -0.576357406413557       0.427759486690618     
 -9.241700712206642E-002  5.711687060555267E-003  -2.03227259801880     
 -0.349378648491896       -1.35532887868591        1.11333684689873     
  0.231908056529538       1.286993085660472E-002 -0.199406233004717     
  7.225863952110581E-002 -0.738254213010728      -9.005489021576288E-002
   1.57741486524115       0.774236310676837      -9.356388628277830E-002
 -0.166430017116037      -1.589986159788310E-002 -0.916833724610235     
   1.31347371290043      -0.416380599786147       7.578704301617062E-002
  0.706357148446689       0.269130396013508       0.743651794285768     
 -0.178918109629201       -1.22456676826706      -9.825989799425080E-003
 -0.755711572511503        1.37454400744144       0.261735507159478     
   1.04696697323035      -0.778761727343150        2.14867295029682     
  0.374737681748765       0.354885266566748      -7.342546240056023E-002
 -0.352859798732433        2.12161269448078       0.763727344893688     
 -0.251009457462809       -1.45891826007249      -0.119507766126471     
 -0.694019302559067      -0.403342061110839        1.01651256236663     
 -0.245789777419139      -0.748112707045050      -0.185947306518981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5874717732343       -23.2904345334214       -4.31335537691252     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.18698073827033        6.27542196560069        7.25653511932305     
**************************************************
     Configuration num.    675
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.813070544026220E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90406702538531       5.781533291825014E-002 -9.354326788273482E-002
  1.890592778820983E-012   8.03017528372404      -7.175583943568706E-002
 -1.262945524495132E-011  7.646182959009268E-012   7.82610007784742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.15187473670049       0.928871425404238        3.96195434700756     
   6.12585221038875        1.01132768993673        7.60863073833539     
   2.15819668646504        4.78098489772312        3.39633501367869     
   5.89298288297069        5.21088880812886      -2.011878995535448E-002
   5.95606639146873        5.11198054140662        3.51787194930116     
   1.90340595340238        4.76108286398906        7.50382524316314     
   6.11431259000314        1.30802393273558        4.07422538102241     
   1.92422163127002       0.781230772453309        7.52839474924275     
  3.337752455875501E-002   6.94022407985678        1.82781746272808     
   3.88305567801529        6.94321236300671        5.60278464607240     
   3.80699466919929        7.04816402897209        1.63947438719164     
   7.86464136325912        6.95680408328705        5.49278375996961     
   7.90184259772787        2.96040531985245        1.62892291977331     
   4.00263757707539        3.06043824562626        5.73530211860608     
   4.13891363966396        2.77787679053809        1.75962165732169     
  5.728841966444591E-002   3.11218331058776        5.61210852321399     
  0.379350122270092        7.06720964545617        3.82429572975661     
   4.24533212520688        7.48194761972998        7.41823820742667     
   3.53284879711131        6.84789547594002        3.51302784700673     
   7.64478792579698        6.97761311237426        7.62376402519814     
   1.90216618924787        6.98534709923613        1.55182062315643     
   5.71227176894507        7.28741510221621        5.07133736761864     
   5.87270386770209        6.68263171935055        1.84715658765323     
   1.87523235516243        6.85840541296882        5.89436864560358     
   4.26255665979842        3.39299100105561        3.81545191086679     
  0.333980152357567        2.97615432608076        7.50987713067327     
   7.67361630185476        3.21346155213555        3.54087314254047     
   3.72464197944859        2.91035412691269        7.67862128545330     
   6.00330056520815        2.97347507431643        1.34235564316783     
   2.02881478198613        3.26483560677099        5.54015735777900     
   1.91690329584122        2.74354290532784        2.04211865635771     
   5.98560209050681        2.78107343369962        5.88071722586519     
   4.27130751583570       0.998362094081254        2.15961117618819     
  0.375721442828839       0.902806257565043        5.63597600136234     
   3.62906220224909        5.25996677976054        1.01581655515999     
   7.38997510111047        5.05212021673137        5.53617269405078     
  0.292158421740769        4.83411011780334        1.49194931738298     
   4.22538995805015        5.11677352735638        5.88938142844903     
   3.96478261511571        1.18089467770380        5.25771065959884     
   7.68577359708147       0.957821625155382        1.80683884131459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -289.848488697826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.32202025728572       0.161784058915817       -1.66157900482407     
 -0.104513100202554      -0.197599043215577      -5.562519690191638E-002
 -0.481645800885504       0.249713433498696       0.241243664239062     
  0.237995000383290      -0.768701269646602       -1.30958467716644     
 -0.103313018521492      -0.196081962398866        1.20999441034777     
 -0.363304231427236       0.846226623130165      -0.516976437902914     
 -0.210285083839051      -0.909720749955127       -1.89858846176565     
  1.502217745157060E-002  0.609887022421727       0.575800729778996     
 -0.614244187652122       0.370026395145979       2.880101221828385E-003
  0.721477571366255       0.953626753185011       -1.50900559990050     
   1.52992873742916        1.13473462768331      -0.569935097700490     
 -0.642767784345425       0.177523335778374        1.87635886633039     
  0.885416462753757      -0.146700373036591      -2.583626879789588E-002
  0.428046895520103        1.33085219659644       4.799926311405930E-002
  -1.94635532484142        1.72141629723152      -0.821376863887450     
 -0.954289043264124      -0.266914127992622       0.421454455742795     
 -0.532298767744290       -1.01381137533381       -2.60595397865955     
 -0.638579448579885      -1.419202106580829E-002   1.04432256029218     
  3.423170385204357E-002 -0.944453499403040        1.73237939395078     
 -0.113780838689664       0.462327445454848       -1.24590915079814     
  0.113084297379944        1.13830010824194      -0.428283700629817     
   1.68287251843681      -0.882310444873638       0.791108474373113     
  0.134046167674355       0.846716012617951      -0.158118095876909     
   1.06936812851099      -0.524451943621219       0.497114548077851     
 -5.141736110260307E-002 -0.231282383205662       -1.75354461645249     
 -0.396226232067919       -1.22481880963922        1.20101312664152     
  0.226559609013131       2.778011375085235E-003  0.238223165494785     
  0.134030514108837       -1.00733103487693       0.276263812326597     
 -0.548619164487183       0.903437963285930      -7.719286980850062E-002
  0.158554139432199      -8.578615611638559E-003 -0.909852766624572     
   1.54537774769318      -0.409243650016192       8.353011948126457E-002
  0.146277515348261       0.325938924374664       0.540102045628047     
 -0.258646383712585       -1.64225132499369      -7.116956222265132E-002
 -0.733510078389709        1.15895409883004       0.465152948687955     
   1.65692565060406      -0.953689208160888        2.00912700319119     
  0.662335555702119       0.124144538936957       0.145284725228205     
 -0.769815861679655        1.03125086258762       0.937507413182691     
 -0.392520463466736       -1.06211513871120       5.036762203160794E-002
 -0.163197724840128      -0.773534116961792        1.33519407623594     
 -3.910000169237790E-002 -0.377901158476599      -0.102956732479832     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5216873196113       -29.0120830677324       -12.3595364219127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.56540177887470        9.81429114278482        13.0447806383950     
